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

User:   thorkong@node027.cluster
Date:   Sat Nov 19 07:06:30 2022
Arch:   x86_64
Pid:    2887
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: -2581817.792169

Spin-paired calculation

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients (min, max): 54614, 54705
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=2x2, blocksize=64
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 45*45*175 grid
  Fine grid: 90*90*350 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 90*90*350 grid
  Using the BEEF-vdW Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 241.69 MiB
  Calculator: 788.46 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: 733.85 MiB
      Arrays psit_nG: 343.07 MiB
      Eigensolver: 373.04 MiB
      Projections: 1.77 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: 66
Number of atomic orbitals: 966
Number of bands in calculation: 411
Number of valence electrons: 678
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                              
                                              
                                              
                                              
                                              
                 Cl    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    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)
  64 Cl     5.560576    4.538067   22.126921    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.470395    1.484836    8.588909    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:12:04 -5017.588892
iter:   2 07:13:02 -5110.208124  +1.45  -0.68
iter:   3 07:13:53 -4728.189914  +0.97  -0.72
iter:   4 07:14:42 -5059.239232  +0.53  -0.97
iter:   5 07:15:31 -4601.257401  -0.87  -0.77
iter:   6 07:16:20 -4578.168360  -0.98  -1.31
iter:   7 07:17:09 -4540.507171  -1.76  -1.31
iter:   8 07:17:59 -4525.461844  -1.24  -1.48
iter:   9 07:18:49 -4518.966389  -2.19  -1.54
iter:  10 07:19:43 -4519.996614  -2.82  -1.59
iter:  11 07:20:39 -4519.798635  -2.37  -1.60
iter:  12 07:21:35 -4519.474968  -2.61  -1.63
iter:  13 07:22:29 -4517.533587  -2.69  -1.64
iter:  14 07:23:19 -4516.700817  -1.62  -1.67
iter:  15 07:24:08 -4517.758374  -2.43  -1.82
iter:  16 07:24:53 -4516.287317  -2.36  -1.87
iter:  17 07:25:41 -4515.507363  -3.37  -1.94
iter:  18 07:26:30 -4514.648237  -2.53  -2.07
iter:  19 07:27:20 -4516.138418  -3.00  -2.22
iter:  20 07:28:09 -4514.663090  -2.90  -2.06
iter:  21 07:29:03 -4514.493249  -3.54  -2.36
iter:  22 07:29:58 -4514.636176c -4.16  -2.51
iter:  23 07:30:56 -4514.377816c -4.12  -2.42
iter:  24 07:31:50 -4514.616850c -3.62  -2.68
iter:  25 07:32:48 -4514.347297c -3.94  -2.42
iter:  26 07:33:41 -4514.384806c -4.19  -2.85
iter:  27 07:34:30 -4514.348384c -4.18  -2.73
iter:  28 07:35:21 -4514.332550c -4.34  -2.93
iter:  29 07:36:12 -4514.325230c -5.21  -3.15
iter:  30 07:37:01 -4514.326067c -5.18  -3.42
iter:  31 07:37:54 -4514.323539c -5.93  -3.29
iter:  32 07:38:46 -4514.324296c -5.94  -3.51
iter:  33 07:39:38 -4514.323905c -5.22  -3.51
iter:  34 07:40:29 -4514.323446c -6.30  -3.68
iter:  35 07:41:20 -4514.323261c -5.87  -3.84
iter:  36 07:42:12 -4514.323230c -6.60  -4.05c
iter:  37 07:43:09 -4514.323269c -7.31  -4.12c
iter:  38 07:44:00 -4514.323155c -6.64  -4.13c
iter:  39 07:44:49 -4514.323243c -6.69  -4.25c
iter:  40 07:45:42 -4514.323168c -7.14  -4.29c
iter:  41 07:46:40 -4514.323204c -7.54c -4.51c

Converged after 41 iterations.

Dipole moment: (-3.974056, -13.520098, 0.111398) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +645.924519
Potential:     -637.099052
External:        +0.000000
XC:            -4522.190274
Entropy (-ST):   -0.802951
Local:           -0.556921
--------------------------
Free energy:   -4514.724680
Extrapolated:  -4514.323204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.95516    1.18453
  0   338      0.97725    1.07607
  0   339      1.03080    0.81077
  0   340      1.12366    0.42442

  1   337      0.79998    1.74541
  1   338      0.89127    1.46693
  1   339      0.92876    1.30832
  1   340      0.98559    1.03453


Fermi level: 0.99249

No gap

Forces in eV/Ang:
  0 Cu   -0.20085   -0.14449    0.20839
  1 Cu   -2.93987    1.49464    3.47154
  2 Cu    0.22452   -0.14126    0.27694
  3 Cu    0.06933   -0.02181    0.22450
  4 Cu    0.09255   -0.01191   -0.06681
  5 Cu   -0.01135   -0.01932   -0.04664
  6 Cu    0.01320    0.10017    0.15689
  7 Cu   -0.09372   -0.05554    0.26137
  8 Cu    0.01219    0.01244   -0.03144
  9 Cu    0.01300    0.01535    0.04520
 10 Cu   -0.02475    0.00334   -0.01428
 11 Cu   -0.01447    0.00535    0.03081
 12 Cu    0.00431    0.02589   -0.01520
 13 Cu   -0.00262   -0.00873   -0.04180
 14 Cu   -0.01609    0.01744   -0.02573
 15 Cu    0.00127   -0.01193    0.06195
 16 Cu    0.08261    0.02802    0.06676
 17 Cu   -0.01951   -0.05425    0.03396
 18 Cu   -0.01680   -0.09333   -0.13510
 19 Cu   -0.01937   -0.02716    0.00638
 20 Cu   -0.04994   -0.19128   -0.47905
 21 Cu    2.35334   -1.10304   -3.03615
 22 Cu   -0.03900    0.00033   -0.22383
 23 Cu   -2.04349   -0.96487   -2.69961
 24 Cu    0.06552    0.19683    0.37017
 25 Cu   -0.09799    0.00733    0.26553
 26 Cu    0.00026    0.00579   -0.01845
 27 Cu    0.00729    0.01758   -0.02723
 28 Cu   -0.00735   -0.02289    0.00885
 29 Cu    0.00778    0.00962    0.00854
 30 Cu   -0.00643   -0.01859    0.02262
 31 Cu   -0.02139   -0.00695   -0.00128
 32 Cu   -0.10033    0.04844   -0.21227
 33 Cu    0.08159    0.05738   -0.25335
 34 Cu    0.20747    0.17236   -0.26587
 35 Cu   -0.00522    2.84656   -2.33311
 36 Cu   -0.07477   -2.57745    2.24695
 37 Cu    1.68187    0.93880    2.27327
 38 Cu   -0.09663   -0.03686   -0.06667
 39 Cu    0.10645   -0.05346    0.18238
 40 Cu    0.02714    0.00761    0.01138
 41 Cu    0.00666    0.00465   -0.06111
 42 Cu   -0.01076   -0.00678   -0.01436
 43 Cu    0.01429   -0.01330   -0.03368
 44 Cu   -0.09232    0.01291    0.07149
 45 Cu    0.01489   -0.01800    0.01375
 46 Cu    0.07302    0.00306   -0.24321
 47 Cu   -0.03294    0.01714   -0.28663
 48 Cu    0.01351    0.01219    0.18349
 49 Cu    0.00887    0.06711   -0.03662
 50 Cu    0.02128   -0.02115    0.02534
 51 Cu    0.02688   -0.00677    0.00944
 52 Cu    0.00726    0.01751    0.04482
 53 Cu   -0.24471    0.16090   -0.29810
 54 Cl    0.54621   -6.05447    2.82267
 55 Cl   -0.97084    4.67528   -2.23006
 56 Cl    2.91231   -0.33728    1.27872
 57 Cl   -2.26370    0.20718   -1.06787
 58 Cl   -0.14822   -0.09213   -0.23039
 59 Cl    0.27952    0.24847    0.37824
 60 Cl   -2.84526   -0.58020    1.20964
 61 Cl    3.22988    0.74489   -1.34502
 62 Cl    0.97676   -1.22449   -0.67643
 63 Cl   -0.53676    0.61387    0.51649
 64 Cl   -0.61544    5.13154    4.07554
 65 Cl    0.47806   -4.00462   -4.33545

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                 Cl    Cl    Cl               
                      ClCu    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    Cl                 
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.871922   -0.086803    9.923876    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.121583    2.286623   10.040842    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.274450    0.002951    9.944101    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.558642    2.266623    9.917986    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.867412    3.001602   12.082944    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.576883    0.721303   12.055694    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.479347    3.001584   12.158487    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206295    0.731678   12.067440    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.504626    1.503004   14.273948    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823833    3.769828   14.278891    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895290    1.500590   14.217501    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.190912    3.775021   14.269060    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.907849   -0.002645   16.400215    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203682    2.271062   16.401318    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.291307   -0.003450   16.402104    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.597345    2.272657   16.384845    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.910330    3.052999   18.546057    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.612833    0.759701   18.509863    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.546020    3.036133   18.522728    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.232507    0.740799   18.510338    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.546478    1.425662   20.530811    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.888898    3.735785   20.604773    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.916890    1.561591   20.537079    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.248380    3.732928   20.567964    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.509305    4.569778   10.104921    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.887492    4.477334   10.025444    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.192967    5.295910   12.140457    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.802960    5.283761   12.150726    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126075    6.039218   14.262903    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512509    6.039996   14.278374    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.521591    4.539531   16.413149    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900825    4.548136   16.445308    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.251200    5.312335   18.595791    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.823715    5.311860   18.618990    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.162501    6.085074   20.775021    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.553539    6.168721   20.767251    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.469344   -0.115482    9.997025    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.780488    2.279071   10.167334    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.131916    2.986416   12.147919    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.791621    0.722040   12.130322    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.133261    1.491946   14.249415    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436962    3.771321   14.290958    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.520714   -0.005259   16.390685    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.836482    2.267504   16.405920    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.168448    3.040387   18.565847    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.844758    0.730195   18.509951    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.161751    1.544068   20.571615    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.462118    3.745832   20.758155    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.137572    4.458102   10.124295    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.434458    5.267471   12.149473    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744209    6.034540   14.275056    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135519    4.545150   16.455346    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.457463    5.314758   18.634018    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.762679    6.020180   20.757789    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.736940    2.329491   22.584263    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.993903    3.743032    8.057711    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.097141    4.481353   22.612126    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.847944    1.437631    8.080490    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.701034    5.310824    8.091969    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.200980    0.632356   22.573993    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.044182    4.157945   22.596732    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.903143    2.059094    8.094171    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.927479    5.860479    8.159358    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.965440    0.352990   22.531996    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.542211    4.691192   22.248535    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.484660    1.365339    8.459539    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:48:02 -4536.094717  -0.87
iter:   2 07:48:51 -4523.109085  -1.59  -1.72
iter:   3 07:49:40 -4521.220095  -2.52  -1.98
iter:   4 07:50:29 -4521.648247  -1.78  -2.11
iter:   5 07:51:22 -4520.023600  -2.63  -2.05
iter:   6 07:52:16 -4520.269068  -3.12  -2.34
iter:   7 07:53:05 -4519.687033  -2.95  -2.32
iter:   8 07:53:55 -4519.681651  -3.85  -2.70
iter:   9 07:54:45 -4519.656359c -3.89  -2.74
iter:  10 07:55:37 -4519.643155c -4.48  -2.87
iter:  11 07:56:30 -4519.641522c -4.14  -2.98
iter:  12 07:57:20 -4519.637109c -4.98  -3.11
iter:  13 07:58:12 -4519.635307c -4.79  -3.13
iter:  14 07:59:01 -4519.628779c -4.84  -3.17
iter:  15 07:59:55 -4519.627586c -5.83  -3.43
iter:  16 08:00:52 -4519.626936c -5.27  -3.54
iter:  17 08:01:48 -4519.626788c -5.38  -3.66
iter:  18 08:02:37 -4519.626718c -6.65  -3.92
iter:  19 08:03:28 -4519.626575c -6.19  -3.96
iter:  20 08:04:17 -4519.626774c -6.08  -4.06c
iter:  21 08:05:14 -4519.626690c -7.02  -4.15c
iter:  22 08:06:03 -4519.626653c -7.58c -4.31c

Converged after 22 iterations.

Dipole moment: (-0.262231, -10.096521, 0.031374) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +594.737771
Potential:     -599.749311
External:        +0.000000
XC:            -4513.584068
Entropy (-ST):   -0.765086
Local:           -0.648501
--------------------------
Free energy:   -4520.009196
Extrapolated:  -4519.626653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.78729    0.96122
  0   338      0.84410    0.68792
  0   339      0.87565    0.55328
  0   340      0.93454    0.35013

  1   337      0.60234    1.70938
  1   338      0.63344    1.62334
  1   339      0.69455    1.40104
  1   340      0.72731    1.25529


Fermi level: 0.77953

No gap

Forces in eV/Ang:
  0 Cu   -0.05960   -0.00813   -0.00921
  1 Cu   -0.19250    0.16796    0.37196
  2 Cu    0.05620   -0.09327    0.10571
  3 Cu   -0.00880   -0.04331    0.12677
  4 Cu   -0.05477    0.05020    0.19994
  5 Cu   -0.00468   -0.00808   -0.01124
  6 Cu   -0.00749    0.10157    0.21520
  7 Cu   -0.07449   -0.06231    0.28790
  8 Cu    0.01177    0.00671   -0.01042
  9 Cu    0.01692    0.01697    0.04544
 10 Cu   -0.02789    0.00629    0.00512
 11 Cu   -0.01633    0.00865    0.03818
 12 Cu    0.00025    0.02417   -0.02304
 13 Cu   -0.01019   -0.01112   -0.04430
 14 Cu   -0.01341    0.01686   -0.03077
 15 Cu    0.00177   -0.00898    0.05498
 16 Cu   -0.03380   -0.01867   -0.14215
 17 Cu   -0.01876   -0.00795   -0.05995
 18 Cu   -0.00398   -0.09829   -0.21339
 19 Cu   -0.02011   -0.02217   -0.03718
 20 Cu   -0.01170    0.20085    0.06785
 21 Cu    0.16810   -0.17674   -0.25562
 22 Cu    0.02099   -0.04561    0.02926
 23 Cu   -0.29428   -0.15047   -0.25317
 24 Cu   -0.01039   -0.13032   -0.03936
 25 Cu   -0.03655    0.08046    0.07660
 26 Cu   -0.00674    0.00547    0.02749
 27 Cu    0.01411    0.01160    0.01842
 28 Cu   -0.00189   -0.02349    0.01760
 29 Cu    0.00673    0.00852    0.00250
 30 Cu   -0.00425   -0.01223    0.00575
 31 Cu   -0.02645   -0.00810   -0.01220
 32 Cu   -0.07649    0.06375   -0.23217
 33 Cu    0.06086    0.06663   -0.26788
 34 Cu    0.04177    0.06617   -0.03688
 35 Cu    0.01943    1.13117   -1.37053
 36 Cu   -0.02623   -0.83832    1.04238
 37 Cu    0.32412    0.12625    0.14367
 38 Cu    0.02432    0.01853    0.12836
 39 Cu    0.08241   -0.06835    0.20207
 40 Cu    0.02964    0.00909    0.01783
 41 Cu    0.00508    0.00236   -0.05156
 42 Cu   -0.00960   -0.00905   -0.00893
 43 Cu    0.01835   -0.01441   -0.03536
 44 Cu    0.03506   -0.03382   -0.17242
 45 Cu    0.01530   -0.01631   -0.03189
 46 Cu   -0.01084   -0.05139    0.00747
 47 Cu   -0.00160    0.03262   -0.19520
 48 Cu   -0.04517    0.02062    0.00038
 49 Cu    0.01098   -0.00958    0.09790
 50 Cu    0.01736   -0.02020    0.03269
 51 Cu    0.02919   -0.00854   -0.00604
 52 Cu    0.00162    0.00963    0.00778
 53 Cu   -0.06848    0.12407   -0.09953
 54 Cl    0.37754   -2.65176    0.82657
 55 Cl   -0.58554    2.10714   -0.71201
 56 Cl    1.21951   -0.40732    0.46450
 57 Cl   -1.11726    0.28077   -0.43469
 58 Cl   -0.02238   -0.01460    0.00024
 59 Cl    0.09999    0.19768    0.05018
 60 Cl   -1.22275   -0.47338    0.43594
 61 Cl    1.57787    0.54004   -0.44694
 62 Cl    0.91527   -1.07235   -0.38906
 63 Cl   -0.48462    0.59849    0.20092
 64 Cl    0.08723    1.59625    1.36841
 65 Cl   -0.68535   -1.08137   -1.08065

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.869079   -0.084484    9.917903    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.165360    2.273171   10.007317    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276319   -0.005499    9.950978    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.555934    2.261687    9.928720    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.858392    3.008182   12.109603    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.576558    0.720736   12.055360    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.478101    3.012027   12.181891    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.199105    0.725134   12.097562    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.505822    1.503560   14.273366    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.825658    3.771605   14.283554    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892359    1.501303   14.218474    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.189195    3.775984   14.273144    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.907781   -0.000208   16.397673    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202463    2.269867   16.396719    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.289994   -0.001736   16.398834    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.597538    2.271804   16.390318    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.904175    3.050006   18.526659    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.610928    0.759956   18.501548    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.545908    3.025944   18.499048    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.230429    0.738642   18.505521    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.546162    1.455312   20.550408    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.855615    3.739082   20.642846    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.920428    1.555854   20.545928    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.258653    3.736331   20.598565    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.506486    4.548859   10.091420    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.885166    4.487271   10.028929    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.192115    5.296463   12.144337    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.804563    5.284811   12.153669    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126007    6.036796   14.264909    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513174    6.040843   14.278491    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.521206    4.538425   16.413349    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897997    4.547279   16.443805    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.243912    5.319224   18.571535    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.829474    5.318903   18.591198    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.162952    6.089401   20.776535    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.556101    6.245007   20.649031    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.467778   -0.161204   10.076018    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.782323    2.273228   10.132833    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.137204    2.989596   12.165583    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.799512    0.714691   12.151489    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.136357    1.492912   14.251392    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437445    3.771510   14.285895    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.519757   -0.006239   16.389895    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.838457    2.266002   16.402257    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.174987    3.035841   18.542537    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.846336    0.728562   18.505628    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.158701    1.537543   20.578175    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.462678    3.749534   20.740261    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.131586    4.460410   10.120102    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.435632    5.264715   12.162617    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745898    6.032492   14.278577    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.138564    4.544233   16.454369    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.457498    5.315564   18.633960    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.759734    6.032046   20.752177    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.771737    2.136356   22.622841    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.942795    3.899638    8.019824    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.183004    4.437985   22.640913    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.759932    1.468110    8.050572    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.701649    5.311120    8.097325    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.207078    0.651444   22.571552    ( 0.0000,  0.0000,  0.0000)
  60 Cl     2.956362    4.111895   22.623528    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.026678    2.109710    8.069121    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.019867    5.754087    8.126125    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.916974    0.413976   22.545294    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.567393    4.773078   22.326212    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.387524    1.322077    8.424015    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:07:23 -4528.431629  -1.31
iter:   2 08:08:21 -4522.683914  -1.80  -1.84
iter:   3 08:09:15 -4521.828663  -2.92  -2.05
iter:   4 08:10:13 -4521.327510  -3.88  -2.23
iter:   5 08:11:05 -4521.301449  -4.23  -2.38
iter:   6 08:11:56 -4521.300471c -3.14  -2.41
iter:   7 08:12:52 -4521.167970c -3.90  -2.43
iter:   8 08:13:47 -4521.064677c -3.82  -2.56
iter:   9 08:14:37 -4521.096208c -4.00  -2.86
iter:  10 08:15:27 -4521.048772c -4.65  -2.79
iter:  11 08:16:17 -4521.057691c -4.69  -3.00
iter:  12 08:17:10 -4521.040554c -4.73  -3.00
iter:  13 08:18:04 -4521.036900c -5.22  -3.37
iter:  14 08:18:53 -4521.036953c -5.07  -3.47
iter:  15 08:19:43 -4521.036695c -5.77  -3.56
iter:  16 08:20:32 -4521.036246c -6.43  -3.76
iter:  17 08:21:22 -4521.035966c -6.45  -3.84
iter:  18 08:22:13 -4521.036670c -6.07  -3.91
iter:  19 08:23:07 -4521.035998c -6.19  -3.83
iter:  20 08:23:56 -4521.036004c -6.41  -4.09c
iter:  21 08:24:46 -4521.036017c -6.90  -4.29c
iter:  22 08:25:36 -4521.036023c -7.79c -4.38c

Converged after 22 iterations.

Dipole moment: (6.869800, -7.310166, 0.005647) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +579.112054
Potential:     -588.414075
External:        +0.000000
XC:            -4510.767640
Entropy (-ST):   -0.737379
Local:           -0.597673
--------------------------
Free energy:   -4521.404712
Extrapolated:  -4521.036023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.72818    0.96218
  0   338      0.80477    0.60237
  0   339      0.84584    0.44460
  0   340      0.88760    0.31686

  1   337      0.52219    1.75825
  1   338      0.56561    1.64984
  1   339      0.60360    1.52631
  1   340      0.67863    1.20684


Fermi level: 0.72061

No gap

Forces in eV/Ang:
  0 Cu   -0.03939    0.00486   -0.03122
  1 Cu   -0.51129    0.38579    0.71918
  2 Cu   -0.08305   -0.06196    0.02199
  3 Cu    0.12775    0.01835    0.38562
  4 Cu    0.09626   -0.02404   -0.09535
  5 Cu    0.01025   -0.00571   -0.00809
  6 Cu    0.04352    0.01152   -0.02547
  7 Cu   -0.07804    0.05870    0.16449
  8 Cu    0.01010    0.00431    0.02483
  9 Cu    0.01014    0.01823    0.05648
 10 Cu   -0.02292    0.00050    0.04965
 11 Cu   -0.00830    0.01428    0.05955
 12 Cu    0.00110    0.01649   -0.05241
 13 Cu   -0.00508   -0.01544   -0.06186
 14 Cu   -0.01069    0.01050   -0.05263
 15 Cu    0.00411   -0.01104   -0.02772
 16 Cu    0.07138   -0.01181    0.05843
 17 Cu   -0.00971    0.11661   -0.16927
 18 Cu   -0.01977   -0.02071    0.02257
 19 Cu    0.02250    0.02693    0.04540
 20 Cu   -0.07395    0.03775   -0.30401
 21 Cu    0.14678   -0.08683   -0.16724
 22 Cu    0.08705    0.20721   -0.09466
 23 Cu   -0.16566    0.03747   -0.02157
 24 Cu    0.06383   -0.06769    0.12490
 25 Cu   -0.00198   -0.15885    0.21274
 26 Cu    0.02210   -0.02078   -0.00493
 27 Cu   -0.01680   -0.01678   -0.04386
 28 Cu   -0.00291   -0.01843    0.04940
 29 Cu    0.00372    0.00280   -0.00504
 30 Cu   -0.00298   -0.00805   -0.03387
 31 Cu   -0.02005    0.00194   -0.03955
 32 Cu   -0.07004   -0.07556   -0.09755
 33 Cu    0.07147   -0.08706   -0.13763
 34 Cu    0.00050    0.02088    0.02609
 35 Cu   -0.05433   -0.26341   -0.17914
 36 Cu    0.14510   -0.09272    0.19632
 37 Cu    0.22717   -0.04241   -0.04275
 38 Cu   -0.08417   -0.00695   -0.05427
 39 Cu    0.05715    0.06239    0.05096
 40 Cu    0.02447    0.00184    0.03614
 41 Cu    0.00075    0.00139    0.03627
 42 Cu   -0.00543   -0.00551   -0.00569
 43 Cu    0.01075   -0.01656   -0.05866
 44 Cu   -0.09748    0.00696    0.08792
 45 Cu   -0.03454    0.02770    0.03193
 46 Cu   -0.08006    0.21538   -0.09817
 47 Cu   -0.04876   -0.00313   -0.35021
 48 Cu   -0.05727   -0.10440    0.09055
 49 Cu   -0.00278   -0.08148    0.15077
 50 Cu    0.01548   -0.01513    0.05375
 51 Cu    0.02141    0.00071   -0.04700
 52 Cu   -0.00709    0.01201    0.00255
 53 Cu    0.04047    0.07520   -0.02394
 54 Cl   -0.04562   -0.41985    0.64032
 55 Cl    0.18105    0.35811   -0.57162
 56 Cl    0.02755   -0.23750    0.32080
 57 Cl   -0.21331    0.07006   -0.46551
 58 Cl    0.04270    0.12224    0.00655
 59 Cl   -0.12925   -0.00520    0.03198
 60 Cl    0.22227   -0.27496    0.25942
 61 Cl   -0.41348    0.25430   -0.22775
 62 Cl   -0.14190    0.36679   -0.19025
 63 Cl    0.17105   -0.10726    0.11501
 64 Cl   -0.13055    0.75722    0.53460
 65 Cl    0.71042   -0.95099   -0.88969

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                Cl     Cl    Cl               
                      ClCu    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     Cl                
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.865623   -0.081858    9.910577    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.151415    2.296964   10.042597    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.265939   -0.013879    9.953258    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.568236    2.262165    9.972263    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.864885    3.007958   12.109082    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.577660    0.720093   12.054785    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.482273    3.015992   12.185820    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.188990    0.729737   12.123489    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507222    1.504109   14.276140    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.827273    3.774061   14.290890    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889079    1.501574   14.224326    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.187830    3.777818   14.280743    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.907838    0.002192   16.391243    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201513    2.267857   16.388790    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.288524   -0.000160   16.392223    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.598039    2.270419   16.388649    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.909049    3.047437   18.525686    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.609390    0.773184   18.479999    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.543876    3.021009   18.494514    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.232325    0.741061   18.508722    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.538477    1.471387   20.528502    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.838904    3.740700   20.665122    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.931448    1.576349   20.540727    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.262570    3.750232   20.631041    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.511847    4.532508   10.096978    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.885025    4.473408   10.050835    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.194215    5.294349   12.145311    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.803229    5.283196   12.150173    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125734    6.034164   14.270885    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513738    6.041354   14.277908    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.520807    4.537336   16.409539    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895035    4.547255   16.439006    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.234690    5.312975   18.554461    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.838489    5.311379   18.568919    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.161301    6.091618   20.782276    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.551139    6.217283   20.609614    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.483651   -0.163958   10.104496    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.792515    2.258179   10.095854    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130769    2.990273   12.166407    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.807489    0.719396   12.162708    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.139839    1.493377   14.255895    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437635    3.771685   14.288626    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.518933   -0.007115   16.389133    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.840179    2.263805   16.394926    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.167501    3.034907   18.543368    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.843000    0.731165   18.507473    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.148304    1.558626   20.571975    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.457877    3.750322   20.698641    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.123179    4.449772   10.126829    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.435657    5.254319   12.183854    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.747971    6.030331   14.285400    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.141699    4.544054   16.448847    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.456676    5.316988   18.633814    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.765302    6.042868   20.750313    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.773928    2.078289   22.680340    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.953464    3.950740    7.964701    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.189576    4.400233   22.674210    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.726640    1.484401    7.999292    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.707825    5.325313    8.101956    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.192656    0.655256   22.570783    ( 0.0000,  0.0000,  0.0000)
  60 Cl     2.975618    4.071330   22.650096    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.995585    2.148136    8.047810    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.027680    5.768052    8.100051    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.923578    0.417936   22.557741    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.567466    4.837531   22.374529    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.426699    1.239854    8.354091    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:26:55 -4529.637708  -1.61
iter:   2 08:27:47 -4522.769710  -1.80  -1.82
iter:   3 08:28:28 -4521.938698  -3.04  -2.11
iter:   4 08:29:18 -4521.589665  -4.10  -2.31
iter:   5 08:30:15 -4521.570535  -4.01  -2.46
iter:   6 08:31:03 -4521.540449c -3.38  -2.50
iter:   7 08:31:53 -4521.502749c -4.32  -2.58
iter:   8 08:32:42 -4521.439773c -3.86  -2.64
iter:   9 08:33:32 -4521.402101c -4.18  -2.81
iter:  10 08:34:22 -4521.410634c -4.92  -3.14
iter:  11 08:35:10 -4521.399294c -5.70  -3.06
iter:  12 08:36:00 -4521.396303c -5.48  -3.29
iter:  13 08:36:54 -4521.395527c -5.67  -3.53
iter:  14 08:37:51 -4521.395116c -5.86  -3.59
iter:  15 08:38:46 -4521.395053c -6.64  -3.69
iter:  16 08:39:36 -4521.395159c -5.54  -3.77
iter:  17 08:40:30 -4521.395147c -6.57  -4.03c
iter:  18 08:41:25 -4521.394878c -7.18  -4.10c
iter:  19 08:42:22 -4521.394997c -7.38  -4.18c
iter:  20 08:43:12 -4521.394942c -7.36  -4.28c
iter:  21 08:44:02 -4521.395060c -7.46c -4.41c

Converged after 21 iterations.

Dipole moment: (7.055416, -6.954079, 0.005102) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +565.341136
Potential:     -577.670681
External:        +0.000000
XC:            -4508.083514
Entropy (-ST):   -0.740007
Local:           -0.611997
--------------------------
Free energy:   -4521.765063
Extrapolated:  -4521.395060

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.68449    0.95718
  0   338      0.76233    0.59296
  0   339      0.80331    0.43717
  0   340      0.83254    0.34553

  1   337      0.46630    1.78107
  1   338      0.51348    1.67080
  1   339      0.54199    1.58473
  1   340      0.61102    1.31356


Fermi level: 0.67592

No gap

Forces in eV/Ang:
  0 Cu    0.00834    0.08511   -0.12218
  1 Cu    0.00586   -0.09608   -0.03544
  2 Cu   -0.00176   -0.06874    0.01158
  3 Cu    0.02341   -0.11461   -0.00885
  4 Cu    0.04333   -0.02098    0.09425
  5 Cu    0.00057   -0.02856    0.02102
  6 Cu    0.08764   -0.03985   -0.06936
  7 Cu   -0.00618    0.01253    0.04714
  8 Cu    0.01198    0.00629    0.01696
  9 Cu    0.00115    0.00964    0.00804
 10 Cu   -0.01670    0.01388    0.03951
 11 Cu    0.00579    0.00187    0.00806
 12 Cu    0.00951   -0.00017   -0.03243
 13 Cu    0.00147   -0.00943   -0.00818
 14 Cu   -0.01572   -0.00398   -0.02692
 15 Cu   -0.00112    0.02418   -0.02949
 16 Cu    0.07990    0.03107    0.02681
 17 Cu   -0.00192    0.02592   -0.02705
 18 Cu   -0.03294    0.05486    0.06910
 19 Cu   -0.02850   -0.01038   -0.02154
 20 Cu   -0.00919    0.10737    0.14938
 21 Cu    0.12974    0.00144   -0.06514
 22 Cu   -0.03746    0.01249   -0.00321
 23 Cu   -0.14319    0.05998   -0.03902
 24 Cu   -0.02014   -0.09197   -0.11573
 25 Cu   -0.01318    0.06575   -0.02880
 26 Cu    0.01479   -0.00457    0.01454
 27 Cu    0.00129    0.00838   -0.00270
 28 Cu   -0.00737   -0.00663    0.04092
 29 Cu    0.00491   -0.00510   -0.02227
 30 Cu   -0.00369   -0.00987   -0.02325
 31 Cu   -0.01217   -0.01068   -0.01269
 32 Cu   -0.02783   -0.06369   -0.03469
 33 Cu    0.02579   -0.06145   -0.05191
 34 Cu   -0.00105   -0.01334    0.09063
 35 Cu   -0.02075   -0.08724   -0.17011
 36 Cu   -0.00670    0.05586    0.13153
 37 Cu    0.05183   -0.04796    0.02185
 38 Cu   -0.08556   -0.03404   -0.03480
 39 Cu    0.00819    0.06232   -0.00864
 40 Cu    0.01217    0.00732    0.00932
 41 Cu    0.00160   -0.02567    0.03364
 42 Cu   -0.00428    0.00447    0.02217
 43 Cu    0.00059   -0.00685   -0.00800
 44 Cu   -0.10127    0.03883    0.02976
 45 Cu    0.00750    0.00266   -0.01870
 46 Cu    0.01413   -0.00478    0.02712
 47 Cu   -0.00510    0.14324   -0.04096
 48 Cu    0.00453   -0.01527    0.00428
 49 Cu   -0.01677   -0.01263    0.07080
 50 Cu    0.01317    0.00558    0.02769
 51 Cu    0.01453   -0.01403   -0.02745
 52 Cu   -0.00429    0.02323   -0.01986
 53 Cu    0.00644    0.05116    0.01849
 54 Cl   -0.15280   -0.03048    0.19005
 55 Cl    0.22582   -0.15308   -0.16328
 56 Cl    0.03319   -0.20914    0.06677
 57 Cl    0.09564    0.12518   -0.03998
 58 Cl    0.06709    0.10690    0.12210
 59 Cl   -0.08282   -0.00487   -0.10588
 60 Cl    0.04413   -0.22369    0.04744
 61 Cl   -0.06887    0.26026   -0.05298
 62 Cl    0.02632    0.06003   -0.00625
 63 Cl    0.12989   -0.05252   -0.05950
 64 Cl    0.06158    0.14804    0.44496
 65 Cl   -0.37207   -0.02744   -0.32439

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                Cl     Cl    Cl               
                      ClCu    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     Cl                
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.865654   -0.070324    9.892757    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.153630    2.290196   10.043379    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.262252   -0.025190    9.955400    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.574768    2.248082    9.985236    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.871661    3.005673   12.121883    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.578077    0.716393   12.057214    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.494227    3.012785   12.179584    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.184781    0.732461   12.138673    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509176    1.505064   14.279101    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828002    3.776088   14.294377    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.885881    1.503388   14.231076    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.188036    3.778671   14.284305    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.909010    0.003024   16.385132    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201333    2.266018   16.385098    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.286090   -0.000082   16.386703    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.598069    2.272908   16.384718    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.919941    3.050234   18.527581    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.608595    0.780622   18.469401    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.539220    3.025748   18.500484    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.229360    0.740482   18.506849    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.534968    1.491355   20.541425    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.844826    3.742936   20.669958    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.930588    1.584072   20.539420    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.249390    3.763347   20.641498    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510857    4.514773   10.083439    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.883374    4.477554   10.054097    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.196645    5.293142   12.147617    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.803037    5.283741   12.148920    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124751    6.032425   14.277871    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514540    6.040924   14.274997    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.520218    4.535751   16.405473    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892492    4.545907   16.435860    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.228121    5.303502   18.543841    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.844688    5.301774   18.554418    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.160413    6.090694   20.795581    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.547170    6.198173   20.573223    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.487873   -0.157111   10.130812    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.800066    2.246078   10.082208    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.118664    2.986535   12.163400    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.811285    0.728196   12.166057    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.142553    1.494458   14.258547    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437907    3.768607   14.293420    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.518114   -0.006888   16.391579    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.840879    2.262211   16.391482    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.153201    3.039109   18.545990    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.842923    0.732253   18.505534    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.146492    1.564381   20.573966    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.455804    3.768248   20.679900    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.120748    4.444640   10.129038    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.433664    5.249259   12.199950    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750297    6.030251   14.291092    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.144590    4.542243   16.443681    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.455884    5.320298   18.631282    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.768008    6.052953   20.752069    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.757038    2.053892   22.720215    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.983050    3.950355    7.928143    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.196453    4.360922   22.692784    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.726127    1.506158    7.977975    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.718199    5.343004    8.118910    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.177927    0.656531   22.557000    ( 0.0000,  0.0000,  0.0000)
  60 Cl     2.986187    4.029517   22.664162    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.979586    2.193768    8.034989    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.036866    5.775911    8.090180    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.939743    0.415116   22.554442    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.577073    4.873794   22.443085    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.388065    1.213267    8.295909    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:45:22 -4524.526938  -2.04
iter:   2 08:46:13 -4522.805791  -2.14  -1.99
iter:   3 08:47:02 -4521.621001  -3.16  -2.07
iter:   4 08:47:52 -4521.636892  -4.10  -2.68
iter:   5 08:48:42 -4521.584059c -4.34  -2.61
iter:   6 08:49:31 -4521.541017c -3.76  -2.78
iter:   7 08:50:25 -4521.535279c -4.88  -3.06
iter:   8 08:51:14 -4521.537913c -5.00  -3.22
iter:   9 08:52:03 -4521.535435c -4.81  -3.23
iter:  10 08:52:57 -4521.533506c -5.75  -3.57
iter:  11 08:53:52 -4521.533905c -5.42  -3.59
iter:  12 08:54:41 -4521.532140c -6.24  -3.58
iter:  13 08:55:43 -4521.532248c -6.48  -3.87
iter:  14 08:56:38 -4521.532580c -6.29  -3.96
iter:  15 08:57:29 -4521.532128c -6.75  -4.07c
iter:  16 08:58:27 -4521.532384c -7.38  -4.26c
iter:  17 08:59:20 -4521.532209c -7.20  -4.29c
iter:  18 09:00:11 -4521.532279c -7.50c -4.31c

Converged after 18 iterations.

Dipole moment: (6.266851, -7.117906, 0.006832) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +558.574245
Potential:     -572.414803
External:        +0.000000
XC:            -4506.688942
Entropy (-ST):   -0.735943
Local:           -0.634808
--------------------------
Free energy:   -4521.900250
Extrapolated:  -4521.532279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.66475    0.97410
  0   338      0.75013    0.57579
  0   339      0.79413    0.41319
  0   340      0.81148    0.35919

  1   337      0.43154    1.81447
  1   338      0.48719    1.69723
  1   339      0.51642    1.61427
  1   340      0.58953    1.33656


Fermi level: 0.65957

No gap

Forces in eV/Ang:
  0 Cu   -0.01943    0.01653   -0.06267
  1 Cu    0.06607   -0.11182   -0.08716
  2 Cu    0.01955   -0.04913    0.00200
  3 Cu   -0.01552   -0.06930   -0.10167
  4 Cu    0.01313   -0.00012    0.01891
  5 Cu    0.00640   -0.01637    0.00968
  6 Cu    0.02576   -0.02308   -0.06515
  7 Cu    0.01004   -0.00337   -0.00497
  8 Cu    0.00597    0.00597    0.00304
  9 Cu   -0.00384   -0.00311   -0.02839
 10 Cu    0.00465   -0.00136    0.02603
 11 Cu    0.02523   -0.00983   -0.02759
 12 Cu   -0.00879   -0.01078   -0.00108
 13 Cu    0.00982    0.00393    0.02853
 14 Cu    0.00358   -0.01071    0.00347
 15 Cu   -0.00508    0.01722    0.01824
 16 Cu   -0.01068    0.00866   -0.01093
 17 Cu   -0.00575    0.00101    0.00423
 18 Cu   -0.02177    0.02541    0.07489
 19 Cu   -0.01003    0.00042    0.02733
 20 Cu    0.00444    0.05574    0.18085
 21 Cu   -0.00794    0.09668    0.05630
 22 Cu   -0.07953   -0.01566   -0.04803
 23 Cu   -0.00960    0.09957    0.03096
 24 Cu   -0.02361   -0.03334   -0.14187
 25 Cu   -0.01248    0.02252   -0.04405
 26 Cu    0.00729   -0.02533   -0.01467
 27 Cu   -0.00141    0.01050   -0.03558
 28 Cu    0.00201    0.00659    0.01397
 29 Cu    0.00286   -0.00314   -0.01930
 30 Cu   -0.00187   -0.00959   -0.01335
 31 Cu    0.00107   -0.00972   -0.00063
 32 Cu   -0.00082    0.00076   -0.01378
 33 Cu   -0.00729    0.00047   -0.00826
 34 Cu    0.00578    0.00929    0.06758
 35 Cu    0.00923   -0.19224    0.06515
 36 Cu   -0.03701    0.19369   -0.07909
 37 Cu   -0.02463   -0.08314   -0.05427
 38 Cu    0.00844   -0.01123   -0.00780
 39 Cu   -0.00786   -0.00399   -0.01137
 40 Cu   -0.00490    0.00398   -0.01219
 41 Cu   -0.00651   -0.01432    0.00349
 42 Cu   -0.00072    0.00287    0.02114
 43 Cu   -0.01344    0.00957    0.02902
 44 Cu   -0.01086    0.00180   -0.01126
 45 Cu   -0.00844    0.02111    0.02719
 46 Cu    0.05031   -0.03658    0.02011
 47 Cu    0.01319    0.11442    0.06687
 48 Cu    0.04690   -0.01390    0.03227
 49 Cu   -0.00673   -0.00100    0.00772
 50 Cu   -0.00017    0.01531   -0.00951
 51 Cu    0.00009   -0.01343   -0.00848
 52 Cu   -0.00419    0.02646   -0.01762
 53 Cu   -0.02176    0.05062    0.00645
 54 Cl   -0.09445    0.07644    0.09446
 55 Cl    0.14380   -0.10874   -0.08672
 56 Cl   -0.03901   -0.15994   -0.00952
 57 Cl   -0.07822    0.17956   -0.01815
 58 Cl    0.01232    0.11132    0.09403
 59 Cl    0.02601   -0.04881   -0.07338
 60 Cl    0.07254   -0.14353   -0.01454
 61 Cl   -0.06483    0.15998    0.05059
 62 Cl    0.12829    0.03054    0.07128
 63 Cl   -0.06162    0.02130   -0.07239
 64 Cl    0.11885   -0.09726    0.16534
 65 Cl   -0.11581   -0.06385   -0.10346

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                Cl     Cl    Cl               
                      ClCu    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     Cl                
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.861546   -0.061040    9.871674    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.158524    2.274386   10.041038    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.262069   -0.041173    9.957703    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.577985    2.228896    9.983139    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.878861    3.004305   12.131720    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.579540    0.711503   12.059987    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.505812    3.007964   12.166120    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.182313    0.734122   12.150839    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511492    1.506692   14.281656    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828049    3.777115   14.292862    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.884318    1.504206   14.240075    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.192099    3.777820   14.282988    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.908209    0.002123   16.380496    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202708    2.265313   16.386428    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.285081   -0.001534   16.383104    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.597326    2.276888   16.385380    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.925137    3.052835   18.526848    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.606921    0.787029   18.460730    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.532672    3.031643   18.515355    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.226365    0.740612   18.510943    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.532397    1.513852   20.574010    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.847874    3.758730   20.680682    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.918679    1.589214   20.529428    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.237889    3.787896   20.653403    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.507416    4.497144   10.054021    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.880223    4.481186   10.052685    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.199551    5.287915   12.146559    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.802473    5.285535   12.141664    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124488    6.032096   14.285046    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515561    6.040262   14.270104    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.519509    4.533077   16.400409    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890752    4.543539   16.433220    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.222691    5.297408   18.532610    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.848509    5.295356   18.541045    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.160937    6.092360   20.814665    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.545662    6.155174   20.554276    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.486615   -0.125502   10.140125    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.804531    2.224593   10.063248    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.112146    2.982653   12.160391    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.813544    0.733115   12.168087    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.143846    1.495801   14.258748    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437014    3.764571   14.297025    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.517392   -0.006441   16.396290    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.839334    2.262542   16.393140    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.142090    3.041602   18.545936    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.840928    0.736782   18.509348    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.152234    1.565073   20.576929    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.455988    3.797260   20.673307    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.125840    4.437714   10.137073    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.431463    5.244674   12.213544    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751921    6.032364   14.293816    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.146751    4.538979   16.438518    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.454624    5.326781   18.627008    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.766444    6.068937   20.753341    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.733121    2.034675   22.771888    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.023731    3.947393    7.880928    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.199073    4.306029   22.708945    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.704032    1.550897    7.953003    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.726750    5.373487    8.144243    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.172134    0.650060   22.537718    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.003220    3.975126   22.675770    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.959275    2.252871    8.030725    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.065646    5.786272    8.091284    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.938889    0.418441   22.543461    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.601004    4.896255   22.522539    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.355513    1.167920    8.228139    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:01:30 -4522.965154  -2.05
iter:   2 09:02:20 -4522.446360  -2.43  -2.13
iter:   3 09:03:11 -4521.722886  -3.28  -2.17
iter:   4 09:04:01 -4521.792767  -3.99  -2.65
iter:   5 09:04:56 -4521.667685c -4.28  -2.58
iter:   6 09:05:52 -4521.641924c -3.77  -2.82
iter:   7 09:06:41 -4521.642632c -4.63  -3.10
iter:   8 09:07:30 -4521.647471c -4.79  -3.20
iter:   9 09:08:24 -4521.638361c -5.28  -3.21
iter:  10 09:09:16 -4521.637475c -6.09  -3.52
iter:  11 09:10:06 -4521.636915c -5.50  -3.59
iter:  12 09:10:56 -4521.636617c -5.31  -3.70
iter:  13 09:11:46 -4521.636929c -6.41  -3.81
iter:  14 09:12:36 -4521.636656c -6.33  -3.93
iter:  15 09:13:27 -4521.636583c -6.40  -4.10c
iter:  16 09:14:17 -4521.636470c -6.86  -4.24c
iter:  17 09:15:09 -4521.636479c -7.20  -4.35c
iter:  18 09:15:59 -4521.636570c -7.40  -4.40c
iter:  19 09:16:48 -4521.636518c -7.24  -4.53c
iter:  20 09:17:37 -4521.636532c -7.49c -4.64c

Converged after 20 iterations.

Dipole moment: (6.110947, -7.781021, 0.003670) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +552.696616
Potential:     -567.837701
External:        +0.000000
XC:            -4505.514706
Entropy (-ST):   -0.735526
Local:           -0.612979
--------------------------
Free energy:   -4522.004295
Extrapolated:  -4521.636532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.64930    1.01103
  0   338      0.74051    0.58219
  0   339      0.78445    0.41851
  0   340      0.80007    0.36914

  1   337      0.40586    1.84206
  1   338      0.46992    1.72013
  1   339      0.49974    1.64039
  1   340      0.58699    1.31181


Fermi level: 0.65150

No gap

Forces in eV/Ang:
  0 Cu   -0.04495   -0.01714    0.01614
  1 Cu    0.08606   -0.08448   -0.14230
  2 Cu    0.04007   -0.01640    0.04568
  3 Cu   -0.01744   -0.00461   -0.08856
  4 Cu   -0.01918    0.00189   -0.05534
  5 Cu    0.00755    0.00973   -0.01270
  6 Cu   -0.01776   -0.00006   -0.05997
  7 Cu    0.01311   -0.01547   -0.02688
  8 Cu    0.00013    0.00668   -0.00069
  9 Cu   -0.00336   -0.00895   -0.04967
 10 Cu    0.01683   -0.00557    0.00734
 11 Cu    0.01977   -0.01397   -0.03875
 12 Cu   -0.01154   -0.00894    0.02989
 13 Cu    0.01110    0.00707    0.04676
 14 Cu    0.00357    0.00044    0.02061
 15 Cu   -0.00916   -0.00463    0.02495
 16 Cu   -0.06798    0.01110   -0.01834
 17 Cu   -0.01560   -0.05129    0.05046
 18 Cu   -0.00335   -0.00410    0.07474
 19 Cu    0.02222    0.02033    0.06147
 20 Cu   -0.00334    0.03533    0.14324
 21 Cu   -0.06113    0.08121    0.07900
 22 Cu   -0.07232   -0.02224   -0.03860
 23 Cu    0.05116    0.05598    0.04133
 24 Cu    0.00100   -0.02149   -0.11507
 25 Cu   -0.02690   -0.02367   -0.01289
 26 Cu    0.00939   -0.03976   -0.03819
 27 Cu   -0.01470   -0.00568   -0.04870
 28 Cu    0.00528    0.00805   -0.01545
 29 Cu   -0.00012   -0.00251   -0.00956
 30 Cu    0.00131   -0.01177   -0.00312
 31 Cu    0.01114   -0.00018   -0.00991
 32 Cu    0.00957    0.05083    0.00762
 33 Cu   -0.02173    0.04119    0.02212
 34 Cu    0.01762    0.03676    0.01127
 35 Cu    0.01751   -0.13005    0.19342
 36 Cu   -0.05203    0.11550   -0.09775
 37 Cu   -0.06438   -0.04241   -0.04360
 38 Cu    0.07080   -0.01238    0.00096
 39 Cu   -0.01042   -0.05186   -0.01633
 40 Cu   -0.01261   -0.00120   -0.00512
 41 Cu    0.00335    0.00101   -0.01441
 42 Cu    0.00359    0.00334    0.01361
 43 Cu   -0.01825    0.01228    0.03999
 44 Cu    0.04506   -0.01148    0.01067
 45 Cu   -0.03040    0.04363    0.05925
 46 Cu    0.06290    0.00522   -0.03721
 47 Cu    0.01249    0.03922    0.10353
 48 Cu    0.05932    0.00229    0.02545
 49 Cu    0.01092    0.03931   -0.07982
 50 Cu   -0.00440    0.00205   -0.02552
 51 Cu   -0.01326   -0.00226    0.00306
 52 Cu   -0.00800    0.01091   -0.00233
 53 Cu   -0.03348    0.03437   -0.02909
 54 Cl   -0.05740    0.11694    0.06042
 55 Cl    0.08477   -0.10874   -0.03297
 56 Cl    0.00310   -0.12260   -0.05172
 57 Cl   -0.01450    0.15746    0.02017
 58 Cl   -0.04536    0.04462    0.05797
 59 Cl    0.08460   -0.07857   -0.07910
 60 Cl    0.06344   -0.05519   -0.05810
 61 Cl   -0.12044    0.11115    0.07215
 62 Cl    0.18400   -0.02179    0.08658
 63 Cl   -0.11379   -0.02831   -0.06780
 64 Cl    0.01004   -0.17233    0.04048
 65 Cl   -0.03599    0.09629   -0.03417

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                Cl     Cl    Cl               
                      ClCu    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      Cl                
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.850837   -0.054695    9.856233    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.166558    2.253399   10.027299    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.267805   -0.057752    9.968359    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.579968    2.211873    9.972766    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883112    3.002600   12.131114    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.581870    0.708942   12.060157    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.514169    3.003832   12.144911    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.181385    0.733709   12.158922    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513608    1.509184   14.284162    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.827762    3.776945   14.284754    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.885116    1.504388   14.249181    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.197956    3.775239   14.276932    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.906211    0.000387   16.380623    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205390    2.265410   16.393831    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.284158   -0.002243   16.382424    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.595318    2.279281   16.388443    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.921102    3.057516   18.525075    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.602921    0.784770   18.460439    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.526450    3.036239   18.539906    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.227499    0.744118   18.523644    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.528649    1.539084   20.619805    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.848964    3.779603   20.692769    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.898918    1.592085   20.515291    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.229065    3.814287   20.663336    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.505716    4.477554   10.013686    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.872906    4.479892   10.052052    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203899    5.277439   12.139953    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.799405    5.285723   12.128209    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124855    6.032623   14.289232    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516437    6.039277   14.264512    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.519096    4.528848   16.395347    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890721    4.541658   16.428691    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.218546    5.298778   18.523559    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.849482    5.294783   18.531717    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.164489    6.099714   20.832021    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.546045    6.103956   20.561416    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.478723   -0.089663   10.141749    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.803603    2.202734   10.046554    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.115411    2.976569   12.156641    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.814609    0.730603   12.167453    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.143451    1.496763   14.259062    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437203    3.761261   14.298576    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.517286   -0.005506   16.402287    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.835522    2.264234   16.399630    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.137297    3.042890   18.550175    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.834313    0.747527   18.521437    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.165886    1.569529   20.571698    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.457222    3.827512   20.679344    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.138283    4.431816   10.147851    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.431315    5.247032   12.213385    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.753016    6.033873   14.293199    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.146794    4.536043   16.434027    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.452192    5.333715   18.623307    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.760358    6.088138   20.749044    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.702727    2.025788   22.834928    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.073370    3.933167    7.828217    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.207886    4.238159   22.719359    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.685923    1.611925    7.931159    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.727438    5.405640    8.174650    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.177996    0.632970   22.508648    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.025038    3.917764   22.680440    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.922467    2.324402    8.032840    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.116228    5.793585    8.102272    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.925868    0.413066   22.525163    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.617143    4.904993   22.610440    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.322672    1.137484    8.148688    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:19:03 -4521.948561  -2.03
iter:   2 09:20:03 -4521.880314  -3.26  -2.52
iter:   3 09:21:01 -4522.035323c -3.65  -2.57
iter:   4 09:22:02 -4521.784197c -3.92  -2.41
iter:   5 09:22:57 -4521.734397c -3.56  -2.73
iter:   6 09:23:45 -4521.731344c -4.46  -2.91
iter:   7 09:24:41 -4521.723984c -4.53  -3.01
iter:   8 09:25:41 -4521.721276c -5.46  -3.19
iter:   9 09:26:35 -4521.717468c -5.12  -3.27
iter:  10 09:27:29 -4521.717192c -5.92  -3.48
iter:  11 09:28:19 -4521.716586c -5.80  -3.60
iter:  12 09:29:08 -4521.717033c -5.75  -3.71
iter:  13 09:29:59 -4521.716943c -6.48  -3.83
iter:  14 09:30:54 -4521.716743c -6.66  -3.93
iter:  15 09:31:48 -4521.716939c -6.82  -4.05c
iter:  16 09:32:38 -4521.716840c -7.11  -4.17c
iter:  17 09:33:28 -4521.716885c -7.30  -4.22c
iter:  18 09:34:17 -4521.716809c -7.62c -4.27c

Converged after 18 iterations.

Dipole moment: (5.240088, -8.957151, -0.001708) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +548.687682
Potential:     -564.822243
External:        +0.000000
XC:            -4504.602286
Entropy (-ST):   -0.742102
Local:           -0.608911
--------------------------
Free energy:   -4522.087860
Extrapolated:  -4521.716809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.63631    1.05231
  0   338      0.72896    0.61078
  0   339      0.77082    0.44876
  0   340      0.79536    0.36911

  1   337      0.40254    1.84001
  1   338      0.46503    1.72053
  1   339      0.48883    1.65828
  1   340      0.59516    1.25253


Fermi level: 0.64678

No gap

Forces in eV/Ang:
  0 Cu   -0.05184   -0.02263    0.11142
  1 Cu    0.05659   -0.02124   -0.14838
  2 Cu    0.01761    0.02375    0.08419
  3 Cu   -0.03246    0.05175   -0.06755
  4 Cu   -0.02960   -0.00796   -0.08832
  5 Cu    0.00681    0.02485   -0.01134
  6 Cu   -0.04623    0.00491   -0.03159
  7 Cu    0.00423   -0.00595   -0.03824
  8 Cu   -0.00307    0.00431   -0.00668
  9 Cu    0.00168   -0.01355   -0.05121
 10 Cu    0.01818   -0.00059   -0.01994
 11 Cu    0.00198   -0.01814   -0.03355
 12 Cu   -0.00311    0.00120    0.04921
 13 Cu    0.00233    0.00806    0.04764
 14 Cu   -0.00532    0.01229    0.03008
 15 Cu   -0.00920   -0.02541    0.02156
 16 Cu   -0.08140    0.01313   -0.00811
 17 Cu   -0.01140   -0.07884    0.06749
 18 Cu    0.01292   -0.00670    0.03896
 19 Cu    0.03344    0.03317    0.05424
 20 Cu    0.00391    0.02018    0.10335
 21 Cu   -0.06900    0.02351    0.08131
 22 Cu   -0.01663    0.00753   -0.01878
 23 Cu    0.06806   -0.03172    0.00099
 24 Cu    0.01766   -0.00518   -0.05254
 25 Cu   -0.00484   -0.03587   -0.00324
 26 Cu    0.01669   -0.03796   -0.03592
 27 Cu   -0.01730   -0.02250   -0.03266
 28 Cu    0.00770    0.00049   -0.04299
 29 Cu   -0.00330    0.00102    0.00313
 30 Cu    0.00218   -0.00780    0.01405
 31 Cu    0.01475    0.00741   -0.01360
 32 Cu    0.01449    0.06538    0.03979
 33 Cu   -0.02790    0.05293    0.06123
 34 Cu    0.03745    0.02066   -0.08428
 35 Cu    0.01167    0.02233    0.24852
 36 Cu   -0.03073    0.02988   -0.19570
 37 Cu   -0.06115    0.00622    0.02789
 38 Cu    0.07995   -0.00807    0.00849
 39 Cu   -0.00247   -0.05202   -0.01015
 40 Cu   -0.01374   -0.00704    0.00501
 41 Cu    0.01433    0.01978   -0.03893
 42 Cu    0.00392    0.00227    0.00302
 43 Cu   -0.01132    0.01486    0.03523
 44 Cu    0.06817    0.00915    0.00656
 45 Cu   -0.04009    0.04415    0.04877
 46 Cu    0.01206    0.01505   -0.01938
 47 Cu    0.01201   -0.04238    0.09007
 48 Cu    0.02392    0.00022   -0.00768
 49 Cu    0.01770    0.03475   -0.08309
 50 Cu   -0.00495   -0.01426   -0.03363
 51 Cu   -0.01868    0.00482    0.01569
 52 Cu   -0.00989   -0.01374    0.01366
 53 Cu   -0.02956    0.01441   -0.07833
 54 Cl    0.02512    0.12446    0.07201
 55 Cl    0.00037   -0.06861   -0.05852
 56 Cl   -0.02079   -0.07807   -0.07224
 57 Cl   -0.04294    0.13622    0.03876
 58 Cl   -0.07040    0.00727    0.01349
 59 Cl    0.06999   -0.12625   -0.06026
 60 Cl    0.03515    0.01820   -0.05537
 61 Cl   -0.04604    0.01055    0.04849
 62 Cl    0.11941    0.00495    0.09274
 63 Cl   -0.12716   -0.04570   -0.08294
 64 Cl   -0.02988   -0.19582    0.01252
 65 Cl    0.13883    0.09508    0.00751

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.836980   -0.051506    9.859291    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.175073    2.236234   10.001526    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.273815   -0.066744    9.987280    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.576946    2.204961    9.955284    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883353    2.999557   12.120690    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.584311    0.709825   12.059542    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.515540    3.000326   12.124756    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.181349    0.733207   12.159199    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514861    1.511518   14.285162    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.827827    3.775115   14.272545    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.887727    1.504862   14.253086    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202146    3.770997   14.268449    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.904838   -0.000576   16.386760    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.207427    2.266413   16.405134    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.282377   -0.001179   16.385601    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.592737    2.278003   16.392636    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.909820    3.063292   18.524195    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.598932    0.773012   18.469228    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.523324    3.040313   18.563151    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.231836    0.750616   18.538467    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.526882    1.559864   20.667532    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.847705    3.794815   20.705344    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.882923    1.595475   20.503015    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.225963    3.826701   20.663808    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.506405    4.462926    9.978055    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867596    4.476277   10.049806    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209469    5.265434   12.131210    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.795195    5.282987   12.115127    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125980    6.032854   14.286883    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516656    6.038669   14.260773    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.519010    4.524865   16.393606    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892468    4.541154   16.423775    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.217361    5.306739   18.523138    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.846724    5.299937   18.533815    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.172374    6.106499   20.832981    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.547289    6.074429   20.596472    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.469184   -0.062178   10.117535    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.798023    2.189597   10.045015    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.125749    2.970599   12.154006    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815054    0.723922   12.165045    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.141542    1.496568   14.260049    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439333    3.761236   14.294886    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.517625   -0.004458   16.407182    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.831544    2.267334   16.408625    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.140614    3.046554   18.554719    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.824828    0.760418   18.535178    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.176406    1.573504   20.567123    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.459672    3.844958   20.695249    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.149607    4.427507   10.153814    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.433073    5.252776   12.203918    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.753349    6.033093   14.288674    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.144588    4.534376   16.432764    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.449177    5.336811   18.622323    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.752262    6.103664   20.735469    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.682943    2.034846   22.892690    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.111019    3.911838    7.779841    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.211713    4.179143   22.718136    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.668804    1.673363    7.921500    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.719919    5.430539    8.198919    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.189074    0.603561   22.479498    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.043407    3.878150   22.677811    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.893798    2.377287    8.038650    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.163882    5.802455    8.122777    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.903506    0.401797   22.499843    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.625121    4.890256   22.683917    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.314780    1.125519    8.086737    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:35:36 -4522.707032  -2.08
iter:   2 09:36:25 -4522.666091  -2.53  -2.18
iter:   3 09:37:10 -4521.958854  -3.71  -2.22
iter:   4 09:37:58 -4522.004174  -3.90  -2.58
iter:   5 09:38:48 -4521.819942c -3.71  -2.52
iter:   6 09:39:40 -4521.810348c -3.95  -2.87
iter:   7 09:40:30 -4521.808229c -4.31  -2.90
iter:   8 09:41:26 -4521.790128c -5.14  -2.93
iter:   9 09:42:30 -4521.790548c -5.36  -3.25
iter:  10 09:43:25 -4521.790503c -5.47  -3.35
iter:  11 09:44:13 -4521.788465c -5.77  -3.26
iter:  12 09:45:03 -4521.789682c -5.61  -3.49
iter:  13 09:45:59 -4521.788766c -6.77  -3.60
iter:  14 09:46:51 -4521.788167c -6.41  -3.81
iter:  15 09:47:43 -4521.788319c -7.24  -4.01c
iter:  16 09:48:33 -4521.788357c -6.55  -4.09c
iter:  17 09:49:25 -4521.788363c -7.17  -4.23c
iter:  18 09:50:17 -4521.788282c -7.42c -4.42c

Converged after 18 iterations.

Dipole moment: (3.919179, -10.387082, -0.004218) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +546.892333
Potential:     -563.494975
External:        +0.000000
XC:            -4504.197643
Entropy (-ST):   -0.749383
Local:           -0.613305
--------------------------
Free energy:   -4522.162973
Extrapolated:  -4521.788282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.62675    1.09321
  0   338      0.71762    0.65403
  0   339      0.76572    0.46197
  0   340      0.79874    0.35514

  1   337      0.41060    1.82562
  1   338      0.47057    1.70358
  1   339      0.50078    1.61897
  1   340      0.60846    1.18283


Fermi level: 0.64545

No gap

Forces in eV/Ang:
  0 Cu   -0.03447   -0.00591    0.15694
  1 Cu   -0.00078    0.03393   -0.13183
  2 Cu   -0.00723    0.05287    0.10276
  3 Cu   -0.03423    0.06227   -0.01942
  4 Cu   -0.01127   -0.01934   -0.09022
  5 Cu    0.00375    0.02457    0.00988
  6 Cu   -0.04880   -0.00400   -0.00793
  7 Cu    0.01270   -0.00075   -0.06160
  8 Cu   -0.00269   -0.00240   -0.00647
  9 Cu    0.00489   -0.01054   -0.02862
 10 Cu    0.00956    0.00108   -0.02318
 11 Cu   -0.00708   -0.01543   -0.01638
 12 Cu    0.00818    0.00748    0.03266
 13 Cu   -0.00742    0.00647    0.02562
 14 Cu   -0.01358    0.01329    0.02179
 15 Cu   -0.00368   -0.02774    0.00389
 16 Cu   -0.05027    0.01512   -0.00945
 17 Cu   -0.01157   -0.05102    0.04300
 18 Cu    0.01878    0.00215    0.01133
 19 Cu    0.03196    0.03849    0.03074
 20 Cu    0.00568    0.01849    0.08348
 21 Cu   -0.05195   -0.01293    0.05546
 22 Cu    0.04073    0.03551    0.01637
 23 Cu    0.05105   -0.04917   -0.02769
 24 Cu    0.00870   -0.00619   -0.04435
 25 Cu    0.02528   -0.03585    0.00117
 26 Cu    0.01745   -0.02945   -0.01416
 27 Cu   -0.00897   -0.03170   -0.00847
 28 Cu    0.00065   -0.00456   -0.03749
 29 Cu   -0.00168    0.00095    0.01568
 30 Cu    0.00056    0.00406    0.01729
 31 Cu    0.00945    0.00865   -0.00990
 32 Cu    0.01421    0.04169    0.05729
 33 Cu   -0.02906    0.03380    0.08664
 34 Cu    0.04993   -0.02114   -0.17215
 35 Cu   -0.00287    0.09289    0.24561
 36 Cu    0.00056   -0.05930   -0.18698
 37 Cu   -0.01538    0.02551    0.05718
 38 Cu    0.04406   -0.00287    0.00736
 39 Cu   -0.01112   -0.03519   -0.00878
 40 Cu   -0.00681   -0.00742    0.01475
 41 Cu    0.01359    0.01718   -0.03278
 42 Cu   -0.00035   -0.00009   -0.01081
 43 Cu   -0.00347    0.01330    0.01530
 44 Cu    0.04310    0.01917    0.01057
 45 Cu   -0.03462    0.04115    0.02081
 46 Cu   -0.03991    0.05052   -0.02052
 47 Cu    0.01235   -0.07036    0.04190
 48 Cu   -0.01305   -0.00919   -0.01731
 49 Cu    0.01561    0.03051   -0.07510
 50 Cu    0.00279   -0.01800   -0.02277
 51 Cu   -0.01367    0.01129    0.00782
 52 Cu   -0.00788   -0.02026    0.00832
 53 Cu   -0.01909   -0.03157   -0.11842
 54 Cl    0.05974    0.04609    0.10088
 55 Cl   -0.07763    0.02462   -0.07582
 56 Cl   -0.01032   -0.04526   -0.04931
 57 Cl    0.02733    0.06444    0.04398
 58 Cl   -0.07078    0.03362   -0.02404
 59 Cl    0.03064   -0.11030   -0.01908
 60 Cl   -0.02339    0.04782   -0.03641
 61 Cl    0.01805   -0.03594    0.03499
 62 Cl    0.06831   -0.02629    0.06340
 63 Cl   -0.07237   -0.07318   -0.05231
 64 Cl   -0.07763   -0.09692    0.02771
 65 Cl    0.17111    0.06880   -0.01620

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.821593   -0.047964    9.862687    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.184528    2.217173    9.972908    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.280488   -0.076727   10.008291    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.573590    2.197286    9.935870    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883621    2.996179   12.109115    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587021    0.710806   12.058859    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517061    2.996434   12.102375    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.181309    0.732649   12.159506    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516252    1.514111   14.286273    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.827899    3.773083   14.258987    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890625    1.505388   14.257421    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206799    3.766286   14.259030    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.903314   -0.001645   16.393575    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.209689    2.267526   16.417685    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.280400    0.000002   16.389129    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.589872    2.276584   16.397292    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897292    3.069705   18.523216    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594503    0.759956   18.478989    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.519854    3.044837   18.588962    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.236653    0.757832   18.554928    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.524921    1.582938   20.720528    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.846307    3.811706   20.719308    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.865163    1.599239   20.489384    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.222520    3.840485   20.664332    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.507171    4.446683    9.938490    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.861699    4.472263   10.047311    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.215655    5.252104   12.121501    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.790519    5.279948   12.100600    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127230    6.033112   14.284275    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516899    6.037995   14.256620    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.518915    4.520441   16.391672    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894409    4.540596   16.418316    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.216045    5.315578   18.522669    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.843662    5.305659   18.536145    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.181129    6.114034   20.834046    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.548671    6.041641   20.635398    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.458591   -0.031659   10.090648    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.791826    2.175009   10.043305    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.137228    2.963971   12.151079    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815548    0.716503   12.162370    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.139422    1.496352   14.261146    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.441698    3.761209   14.290789    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.518001   -0.003294   16.412618    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.827127    2.270776   16.418613    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.144296    3.050622   18.559765    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.814297    0.774733   18.550438    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.188087    1.577918   20.562043    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.462393    3.864331   20.712910    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.162182    4.422722   10.160437    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.435026    5.259154   12.193406    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.753718    6.032226   14.283650    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.142139    4.532524   16.431363    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.445828    5.340249   18.621231    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.743273    6.120905   20.720395    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.660975    2.044904   22.956831    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.152826    3.888155    7.726124    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.215963    4.113610   22.716778    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.649795    1.741586    7.910774    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.711569    5.458187    8.225869    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.201375    0.570905   22.447129    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.063804    3.834162   22.674892    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.861962    2.436012    8.045101    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.216798    5.812305    8.145547    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.878675    0.389284   22.471725    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.633980    4.873892   22.765509    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.306017    1.112232    8.017945    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:51:38 -4522.974792  -1.99
iter:   2 09:52:28 -4523.133076  -2.41  -2.14
iter:   3 09:53:17 -4522.064490  -3.50  -2.16
iter:   4 09:54:07 -4522.098581  -3.94  -2.49
iter:   5 09:54:56 -4521.882721c -4.02  -2.49
iter:   6 09:55:57 -4521.949664c -3.47  -2.74
iter:   7 09:56:49 -4521.920015c -5.03  -2.56
iter:   8 09:57:40 -4521.826773c -4.68  -2.61
iter:   9 09:58:29 -4521.814401c -4.70  -2.92
iter:  10 09:59:19 -4521.813596c -5.47  -3.09
iter:  11 10:00:10 -4521.819379c -5.07  -3.14
iter:  12 10:01:02 -4521.814098c -5.56  -3.19
iter:  13 10:01:52 -4521.813953c -5.46  -3.30
iter:  14 10:02:41 -4521.813556c -5.63  -3.51
iter:  15 10:03:32 -4521.814011c -6.22  -3.56
iter:  16 10:04:31 -4521.813898c -5.93  -3.70
iter:  17 10:05:27 -4521.813444c -6.76  -3.87
iter:  18 10:06:18 -4521.813469c -7.37  -4.06c
iter:  19 10:07:19 -4521.813500c -7.04  -4.08c
iter:  20 10:08:18 -4521.813361c -7.30  -4.17c
iter:  21 10:09:07 -4521.813296c -7.06  -4.27c
iter:  22 10:09:57 -4521.813207c -7.14  -4.42c
iter:  23 10:10:50 -4521.813241c -8.11c -4.65c

Converged after 23 iterations.

Dipole moment: (1.600649, -12.045857, -0.010310) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +545.841931
Potential:     -562.799425
External:        +0.000000
XC:            -4503.856856
Entropy (-ST):   -0.759222
Local:           -0.619281
--------------------------
Free energy:   -4522.192853
Extrapolated:  -4521.813241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61094    1.14810
  0   338      0.70053    0.70986
  0   339      0.75901    0.46927
  0   340      0.79898    0.34104

  1   337      0.40412    1.82850
  1   338      0.47695    1.67462
  1   339      0.52776    1.51176
  1   340      0.61978    1.10464


Fermi level: 0.64078

No gap

Forces in eV/Ang:
  0 Cu   -0.01322    0.01192    0.22668
  1 Cu   -0.07649    0.11414   -0.11505
  2 Cu   -0.03759    0.09169    0.12708
  3 Cu   -0.04504    0.08335    0.04418
  4 Cu    0.00385   -0.02782   -0.08470
  5 Cu   -0.00070    0.02454    0.03735
  6 Cu   -0.05466   -0.01303    0.02684
  7 Cu    0.02381    0.00361   -0.08945
  8 Cu   -0.00310   -0.01258   -0.00697
  9 Cu    0.00876   -0.00544   -0.00437
 10 Cu   -0.00068    0.00267   -0.02886
 11 Cu   -0.01835   -0.01073    0.00145
 12 Cu    0.01972    0.01442    0.01691
 13 Cu   -0.01886    0.00334    0.00279
 14 Cu   -0.02006    0.01401    0.01401
 15 Cu    0.00289   -0.02928   -0.01298
 16 Cu   -0.01445    0.01590   -0.01137
 17 Cu   -0.01192   -0.00895    0.00171
 18 Cu    0.02734    0.01419   -0.02718
 19 Cu    0.02593    0.04080   -0.00628
 20 Cu    0.00544    0.00530    0.05565
 21 Cu   -0.02117   -0.07259    0.02566
 22 Cu    0.12289    0.07008    0.07399
 23 Cu    0.02267   -0.08552   -0.06243
 24 Cu    0.00332    0.00287   -0.03010
 25 Cu    0.06668   -0.03349   -0.00484
 26 Cu    0.01350   -0.01858    0.01930
 27 Cu    0.00259   -0.03972    0.02623
 28 Cu   -0.00642   -0.01034   -0.03368
 29 Cu    0.00085   -0.00052    0.02974
 30 Cu   -0.00129    0.02157    0.02317
 31 Cu    0.00250    0.00848   -0.00368
 32 Cu    0.01142    0.00805    0.07822
 33 Cu   -0.02920    0.00859    0.11645
 34 Cu    0.07777   -0.08498   -0.30141
 35 Cu   -0.02108    0.20501    0.23222
 36 Cu    0.04199   -0.18653   -0.17846
 37 Cu    0.04642    0.05821    0.08822
 38 Cu    0.00506    0.00626    0.00822
 39 Cu   -0.02082   -0.01261   -0.00630
 40 Cu    0.00198   -0.00613    0.02521
 41 Cu    0.01176    0.01425   -0.02936
 42 Cu   -0.00582   -0.00120   -0.02503
 43 Cu    0.00659    0.00933   -0.00444
 44 Cu    0.01775    0.02861    0.00957
 45 Cu   -0.02144    0.03540   -0.02254
 46 Cu   -0.11130    0.09225   -0.00878
 47 Cu    0.01810   -0.11338   -0.01304
 48 Cu   -0.06606   -0.02233   -0.03919
 49 Cu    0.01364    0.01768   -0.05629
 50 Cu    0.00967   -0.02268   -0.01165
 51 Cu   -0.00671    0.01842    0.00202
 52 Cu   -0.00422   -0.03019    0.00312
 53 Cu   -0.00916   -0.09258   -0.17131
 54 Cl    0.08402   -0.06159    0.13418
 55 Cl   -0.14160    0.12755   -0.10384
 56 Cl   -0.00664   -0.03932   -0.03229
 57 Cl    0.09573    0.02311    0.03779
 58 Cl   -0.09019    0.07076   -0.07547
 59 Cl   -0.00877   -0.09544    0.06456
 60 Cl   -0.07482    0.07222   -0.02597
 61 Cl    0.07533   -0.10462    0.02413
 62 Cl    0.02038   -0.06448    0.01068
 63 Cl   -0.01895   -0.10277    0.01189
 64 Cl   -0.11416    0.03779    0.06998
 65 Cl    0.20287    0.03689   -0.04771

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.814661   -0.046570    9.888464    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.184631    2.218536    9.944098    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.280321   -0.069765   10.028576    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.566354    2.203948    9.928500    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.882791    2.992405   12.095142    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587897    0.714091   12.062066    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510748    2.993706   12.096628    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.184806    0.732169   12.147492    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516190    1.513741   14.285587    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828612    3.771395   14.252406    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892237    1.505655   14.255230    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206859    3.763197   14.254643    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.904548   -0.000886   16.398958    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208790    2.268595   16.423763    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277980    0.001757   16.392877    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.588997    2.272959   16.398253    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889403    3.073666   18.521380    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591737    0.752327   18.485445    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.521840    3.047820   18.596080    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.241342    0.764623   18.560721    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.525530    1.589839   20.747391    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.841651    3.811810   20.728492    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.869797    1.605413   20.492242    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.226555    3.836124   20.658073    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.507510    4.443057    9.920577    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.866151    4.467875   10.043956    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.219013    5.245301   12.119335    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.789026    5.274845   12.097911    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127192    6.032546   14.278834    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516958    6.037674   14.258274    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.518846    4.521080   16.393832    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895873    4.541371   16.416403    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.217965    5.321234   18.532443    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.838328    5.310219   18.551531    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.192232    6.108457   20.803199    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.547867    6.050689   20.681287    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.457144   -0.036864   10.056855    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.790890    2.176427   10.052681    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.144037    2.962342   12.151162    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.812706    0.711091   12.159558    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.138287    1.495521   14.263549    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.443765    3.762891   14.285694    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.517721   -0.002915   16.412067    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.825860    2.273325   16.422897    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.149561    3.054591   18.562295    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808262    0.783603   18.554250    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.182507    1.586958   20.559423    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.465780    3.858773   20.723301    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.161351    4.419939   10.158265    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437371    5.264664   12.180592    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.754449    6.029774   14.279537    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.140003    4.533848   16.431862    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.444221    5.338158   18.621344    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.738432    6.116618   20.697747    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.661815    2.053594   22.984773    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.152129    3.884514    7.704335    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.213931    4.090589   22.707926    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.656428    1.767080    7.916809    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.698003    5.473189    8.227171    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.207589    0.548322   22.441833    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.064166    3.831331   22.666913    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.857948    2.441273    8.053846    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.237930    5.808224    8.158540    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.865411    0.373780   22.461125    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.625503    4.859030   22.790728    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.322165    1.123252    8.000726    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:12:00 -4522.538176  -2.42
iter:   2 10:12:43 -4522.545163  -2.67  -2.25
iter:   3 10:13:37 -4521.971606  -3.78  -2.27
iter:   4 10:14:32 -4521.946935  -4.63  -2.73
iter:   5 10:15:21 -4521.905793c -4.36  -2.78
iter:   6 10:16:10 -4521.892032c -4.07  -3.00
iter:   7 10:17:01 -4521.890739c -5.15  -3.12
iter:   8 10:17:50 -4521.887609c -4.98  -3.24
iter:   9 10:18:40 -4521.887658c -5.58  -3.45
iter:  10 10:19:33 -4521.889475c -5.56  -3.58
iter:  11 10:20:27 -4521.887990c -6.67  -3.35
iter:  12 10:21:17 -4521.886705c -6.36  -3.48
iter:  13 10:22:13 -4521.887543c -6.10  -3.69
iter:  14 10:23:12 -4521.886996c -6.64  -3.76
iter:  15 10:24:20 -4521.887164c -6.72  -4.08c
iter:  16 10:25:29 -4521.887207c -7.52c -4.28c

Converged after 16 iterations.

Dipole moment: (-0.111259, -12.946660, -0.013345) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +545.804822
Potential:     -562.821199
External:        +0.000000
XC:            -4503.865739
Entropy (-ST):   -0.758707
Local:           -0.625737
--------------------------
Free energy:   -4522.266561
Extrapolated:  -4521.887207

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60723    1.17034
  0   338      0.69929    0.71943
  0   339      0.76272    0.45909
  0   340      0.80607    0.32374

  1   337      0.40084    1.83486
  1   338      0.48495    1.65468
  1   339      0.54273    1.45781
  1   340      0.62448    1.08556


Fermi level: 0.64164

No gap

Forces in eV/Ang:
  0 Cu    0.02151   -0.00264    0.17097
  1 Cu   -0.07410    0.08894   -0.07028
  2 Cu   -0.04365    0.05911    0.07540
  3 Cu   -0.02462    0.04446    0.06569
  4 Cu    0.02118   -0.02269   -0.05082
  5 Cu    0.00147    0.01322    0.07555
  6 Cu   -0.03904   -0.01817    0.01133
  7 Cu    0.03132    0.00450   -0.09533
  8 Cu   -0.00615   -0.01622   -0.01194
  9 Cu    0.00333   -0.00457    0.01906
 10 Cu    0.00213   -0.00228   -0.03179
 11 Cu   -0.01584   -0.00858    0.01644
 12 Cu    0.02061    0.00504    0.00583
 13 Cu   -0.01268    0.00618   -0.02019
 14 Cu   -0.01911   -0.00117    0.00909
 15 Cu    0.00500   -0.00793   -0.02435
 16 Cu    0.02231   -0.00802   -0.00221
 17 Cu    0.00500    0.02828    0.03047
 18 Cu    0.02308    0.01605   -0.03703
 19 Cu   -0.00022    0.03998   -0.02939
 20 Cu    0.00254   -0.03230    0.03711
 21 Cu   -0.01323   -0.04047   -0.00557
 22 Cu    0.10045    0.03895    0.07267
 23 Cu    0.01124   -0.04167   -0.06411
 24 Cu    0.00958    0.02563   -0.01024
 25 Cu    0.05023   -0.01368    0.02107
 26 Cu    0.00761   -0.01121    0.02802
 27 Cu    0.00679   -0.03851    0.04005
 28 Cu   -0.00683   -0.00431   -0.02864
 29 Cu    0.00432   -0.00190    0.03114
 30 Cu   -0.00095    0.02548    0.02643
 31 Cu   -0.00147    0.00880    0.00202
 32 Cu    0.02181   -0.00735    0.05628
 33 Cu   -0.03396    0.00053    0.09654
 34 Cu    0.00437   -0.03808   -0.23368
 35 Cu   -0.02011    0.18447    0.15191
 36 Cu    0.04676   -0.17203   -0.11724
 37 Cu    0.02818    0.04218    0.09435
 38 Cu   -0.03127    0.01732    0.01388
 39 Cu   -0.03474    0.00997    0.00001
 40 Cu    0.00224   -0.00258    0.01626
 41 Cu    0.00643    0.00561   -0.01970
 42 Cu   -0.00841   -0.00414   -0.02877
 43 Cu    0.00483    0.01345   -0.02134
 44 Cu   -0.01550    0.02779   -0.00635
 45 Cu   -0.00135    0.02342   -0.04077
 46 Cu   -0.08871    0.04535    0.01512
 47 Cu    0.01645   -0.10234   -0.06047
 48 Cu   -0.07823    0.00696   -0.06990
 49 Cu    0.00722   -0.00333   -0.03903
 50 Cu    0.00840   -0.01550   -0.00268
 51 Cu   -0.00545    0.01828    0.00083
 52 Cu   -0.00159   -0.02738   -0.05949
 53 Cu    0.02771   -0.06373   -0.12057
 54 Cl    0.07400   -0.12592    0.18806
 55 Cl   -0.10250    0.13209   -0.16784
 56 Cl   -0.04149   -0.01684    0.02741
 57 Cl    0.10366   -0.01907    0.00210
 58 Cl   -0.09708    0.11496   -0.02260
 59 Cl    0.06410   -0.09852    0.01497
 60 Cl   -0.05371    0.05091    0.00435
 61 Cl    0.08255   -0.07091    0.00501
 62 Cl   -0.01179   -0.00180   -0.01983
 63 Cl   -0.05275   -0.05762   -0.00603
 64 Cl   -0.08633    0.04887    0.16934
 65 Cl    0.18273   -0.02849   -0.14913

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.786932   -0.040994    9.991573    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.185042    2.223988    9.828860    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279652   -0.041915   10.109716    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.537412    2.230598    9.899019    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.879472    2.977311   12.039249    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.591402    0.727234   12.074891    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.485495    2.982795   12.073640    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.198791    0.730247   12.099435    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515943    1.512263   14.282842    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.831463    3.764642   14.226082    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898684    1.506724   14.246464    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207099    3.750838   14.237094    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.909483    0.002153   16.420488    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205194    2.272871   16.448075    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268298    0.008775   16.407868    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585495    2.258459   16.402100    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.857848    3.089510   18.514037    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580672    0.721808   18.511269    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.529784    3.059755   18.624553    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.260097    0.791788   18.583896    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.527970    1.617439   20.854840    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.823027    3.812226   20.765225    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.888334    1.630109   20.503676    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.242696    3.818681   20.633034    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.508867    4.428549    9.848928    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.883960    4.450321   10.030538    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.232448    5.218086   12.110672    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.783056    5.254435   12.087152    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127043    6.030283   14.257069    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517195    6.036392   14.264888    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.518569    4.523637   16.402470    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901727    4.544472   16.408750    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.225647    5.343854   18.571539    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.816992    5.328459   18.613073    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.236642    6.086150   20.679807    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.544652    6.086881   20.864842    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.451357   -0.057685    9.921681    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.787145    2.182100   10.090184    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.171274    2.955827   12.151493    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.801341    0.689439   12.148311    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.133746    1.492199   14.273162    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.452032    3.769622   14.265317    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.516600   -0.001403   16.409866    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820792    2.283524   16.440033    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.170620    3.070468   18.572415    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.784124    0.819084   18.569498    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.160188    1.623119   20.548939    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.479330    3.836542   20.764866    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.158027    4.408807   10.149579    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.446754    5.286701   12.129340    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.757374    6.019964   14.263084    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.131461    4.539144   16.433857    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.437797    5.329792   18.621794    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.719070    6.099471   20.607154    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.665174    2.088352   23.096540    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.149340    3.869952    7.617177    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.205801    3.998507   22.672514    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.682962    1.869052    7.940948    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.643738    5.533197    8.232379    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.232442    0.457988   22.420649    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.065615    3.820006   22.634994    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.841890    2.462315    8.088829    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.322460    5.791901    8.210514    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.812353    0.311766   22.418725    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.591594    4.799585   22.891602    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.386756    1.167332    7.931852    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:26:50 -4532.814296  -1.22
iter:   2 10:27:46 -4530.045835  -1.47  -1.66
iter:   3 10:28:42 -4523.194259  -2.47  -1.85
iter:   4 10:29:39 -4522.776671  -3.58  -2.11
iter:   5 10:30:27 -4522.571947  -4.13  -2.19
iter:   6 10:31:16 -4522.309871  -2.94  -2.22
iter:   7 10:32:05 -4522.042535  -3.90  -2.31
iter:   8 10:32:54 -4521.990759c -3.75  -2.52
iter:   9 10:33:43 -4522.128764c -4.54  -2.58
iter:  10 10:34:32 -4521.938050c -4.16  -2.44
iter:  11 10:35:27 -4521.926014c -3.90  -2.72
iter:  12 10:36:17 -4521.998959c -4.16  -2.88
iter:  13 10:37:07 -4522.083103c -3.94  -2.67
iter:  14 10:37:56 -4522.023272c -5.09  -2.52
iter:  15 10:38:47 -4521.924266c -4.79  -2.62
iter:  16 10:39:37 -4521.913997c -5.36  -3.08
iter:  17 10:40:27 -4521.913737c -5.19  -3.35
iter:  18 10:41:16 -4521.914059c -5.83  -3.47
iter:  19 10:42:06 -4521.913688c -6.23  -3.54
iter:  20 10:42:55 -4521.913525c -6.10  -3.71
iter:  21 10:43:45 -4521.913063c -6.38  -3.73
iter:  22 10:44:34 -4521.913032c -6.58  -3.86
iter:  23 10:45:24 -4521.913141c -6.53  -4.08c
iter:  24 10:46:14 -4521.913127c -7.48c -4.27c

Converged after 24 iterations.

Dipole moment: (-7.956940, -16.374744, -0.021082) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +549.141626
Potential:     -565.679998
External:        +0.000000
XC:            -4504.373222
Entropy (-ST):   -0.756097
Local:           -0.623485
--------------------------
Free energy:   -4522.291176
Extrapolated:  -4521.913127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.59844    1.24986
  0   338      0.69478    0.77736
  0   339      0.77471    0.44466
  0   340      0.82254    0.30106

  1   337      0.42364    1.81077
  1   338      0.52034    1.56884
  1   339      0.59838    1.25019
  1   340      0.65220    0.98650


Fermi level: 0.64950

No gap

Forces in eV/Ang:
  0 Cu    0.22046   -0.04955   -0.10602
  1 Cu   -0.04250    0.00017    0.10302
  2 Cu   -0.12082   -0.08150   -0.16407
  3 Cu    0.08802   -0.09173    0.19373
  4 Cu    0.07956   -0.01875    0.09239
  5 Cu   -0.01338   -0.02050    0.28410
  6 Cu    0.03098   -0.01175   -0.00175
  7 Cu    0.03335    0.00496   -0.05745
  8 Cu   -0.01097   -0.03204   -0.01454
  9 Cu   -0.02708   -0.00146    0.12084
 10 Cu    0.00721   -0.01098   -0.02323
 11 Cu    0.00040    0.00847    0.07985
 12 Cu    0.00445   -0.01782   -0.02973
 13 Cu    0.01653    0.01071   -0.10538
 14 Cu   -0.00442   -0.04769   -0.00463
 15 Cu    0.00960    0.06870   -0.05318
 16 Cu    0.18338   -0.08098    0.04773
 17 Cu    0.06508    0.23449    0.08621
 18 Cu    0.01970    0.00695   -0.08318
 19 Cu   -0.08688    0.03434   -0.14131
 20 Cu   -0.00776   -0.19627   -0.03166
 21 Cu    0.01028    0.09636   -0.12513
 22 Cu    0.03148   -0.11607    0.10869
 23 Cu   -0.04343    0.14777   -0.01775
 24 Cu    0.02756    0.10226    0.05572
 25 Cu   -0.02598    0.03024    0.07431
 26 Cu   -0.00813    0.03941    0.08677
 27 Cu    0.01258   -0.03780    0.11989
 28 Cu    0.00304    0.01425   -0.00144
 29 Cu    0.00759   -0.01903    0.04036
 30 Cu   -0.00832    0.04729    0.04105
 31 Cu   -0.02446    0.00069    0.02333
 32 Cu    0.01142   -0.11314   -0.11326
 33 Cu   -0.01360   -0.06921   -0.04257
 34 Cu   -0.37040    0.15113    0.15884
 35 Cu   -0.00211    0.03177   -0.11680
 36 Cu    0.05768   -0.12145    0.03979
 37 Cu   -0.05804   -0.02364    0.08386
 38 Cu   -0.16596    0.04242    0.02872
 39 Cu   -0.03704    0.12776    0.10311
 40 Cu    0.00210    0.00988   -0.00618
 41 Cu   -0.01119   -0.03073    0.01934
 42 Cu   -0.01072    0.00683   -0.03094
 43 Cu    0.00030    0.01119   -0.07630
 44 Cu   -0.16540    0.04377   -0.06656
 45 Cu    0.06857   -0.03781   -0.13046
 46 Cu   -0.01951   -0.14911    0.16018
 47 Cu    0.00707   -0.04656   -0.30825
 48 Cu   -0.12431    0.13332   -0.19575
 49 Cu   -0.02485   -0.10925    0.04715
 50 Cu    0.00481    0.01614    0.04144
 51 Cu    0.01477    0.00059   -0.00811
 52 Cu    0.02824   -0.03789   -0.39615
 53 Cu    0.25026    0.06465    0.15037
 54 Cl   -0.00306   -0.50153    0.19954
 55 Cl    0.03448    0.21185   -0.28320
 56 Cl   -0.17734   -0.03684    0.19077
 57 Cl    0.12082   -0.01671   -0.07078
 58 Cl   -0.01889    0.20783    0.16843
 59 Cl    0.16883   -0.01671   -0.10144
 60 Cl   -0.01583   -0.10206    0.05821
 61 Cl    0.25827    0.10370   -0.00034
 62 Cl   -0.23370    0.21833   -0.05077
 63 Cl   -0.05412    0.10094   -0.05420
 64 Cl    0.06808    0.38008    0.30859
 65 Cl   -0.02615   -0.45250   -0.24906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.799710   -0.043563    9.944059    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.184853    2.221476    9.881963    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279960   -0.054748   10.072326    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.550749    2.218317    9.912604    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881002    2.984267   12.065005    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589787    0.721178   12.068981    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.497132    2.987823   12.084233    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192347    0.731132   12.121581    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516057    1.512945   14.284107    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.830149    3.767754   14.238213    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895713    1.506232   14.250503    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206988    3.756533   14.245181    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.907209    0.000753   16.410566    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206851    2.270901   16.436871    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272760    0.005541   16.400959    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587109    2.265141   16.400327    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.872389    3.082209   18.517421    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585771    0.735872   18.499369    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.526124    3.054255   18.611432    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.251454    0.779270   18.573217    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.526846    1.604720   20.805326    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.831609    3.812034   20.748298    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.879792    1.618729   20.498407    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.235258    3.826719   20.644572    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.508242    4.435234    9.881945    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.875753    4.458410   10.036721    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.226257    5.230627   12.114664    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.785807    5.263840   12.092110    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127112    6.031326   14.267098    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517086    6.036983   14.261840    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.518696    4.522459   16.398489    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.899029    4.543043   16.412277    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.222107    5.333430   18.553523    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.826824    5.320054   18.584713    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.216177    6.096429   20.736668    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.546133    6.070203   20.780257    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.454024   -0.048090    9.983971    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.788871    2.179486   10.072902    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.158723    2.958829   12.151340    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.806578    0.699416   12.153494    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.135838    1.493730   14.268732    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.448222    3.766520   14.274707    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.517117   -0.002100   16.410880    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.823127    2.278825   16.432137    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.160916    3.063152   18.567752    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.795247    0.802734   18.562471    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.170473    1.606455   20.553770    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.473086    3.846786   20.745712    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.159558    4.413937   10.153582    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442430    5.276546   12.152958    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.756026    6.024485   14.270666    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135397    4.536704   16.432938    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.440757    5.333647   18.621587    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.727992    6.107373   20.648900    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.663626    2.072335   23.045036    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.150625    3.876662    7.657341    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.209547    4.040940   22.688832    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.670735    1.822061    7.929825    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.668744    5.505545    8.229979    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.220989    0.499615   22.430411    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.064947    3.825225   22.649703    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.849290    2.452619    8.072708    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.283507    5.799423    8.186564    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.836803    0.340343   22.438264    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.607219    4.826978   22.845118    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.356992    1.147019    7.963590    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:47:31 -4524.274523  -1.86
iter:   2 10:48:20 -4523.917482  -2.18  -2.02
iter:   3 10:49:10 -4522.169140  -3.29  -1.98
iter:   4 10:50:00 -4522.231710  -3.81  -2.48
iter:   5 10:50:50 -4521.995769c -3.83  -2.43
iter:   6 10:51:45 -4521.977615c -3.98  -2.76
iter:   7 10:52:43 -4521.964082c -4.00  -2.91
iter:   8 10:53:40 -4521.964691c -4.84  -3.20
iter:   9 10:54:33 -4521.962428c -5.11  -3.24
iter:  10 10:55:28 -4521.961469c -5.20  -3.32
iter:  11 10:56:21 -4521.961216c -5.18  -3.52
iter:  12 10:57:12 -4521.960395c -6.25  -3.65
iter:  13 10:58:01 -4521.960467c -5.84  -3.82
iter:  14 10:58:52 -4521.960255c -6.57  -3.93
iter:  15 10:59:41 -4521.960282c -6.38  -4.05c
iter:  16 11:00:36 -4521.960258c -6.39  -4.14c
iter:  17 11:01:31 -4521.960230c -7.14  -4.30c
iter:  18 11:02:21 -4521.960233c -7.11  -4.36c
iter:  19 11:03:11 -4521.960194c -7.32  -4.51c
iter:  20 11:04:00 -4521.960243c -7.25  -4.62c
iter:  21 11:04:50 -4521.960218c -8.16c -4.67c

Converged after 21 iterations.

Dipole moment: (-4.211773, -14.854187, -0.017318) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +546.602767
Potential:     -563.517535
External:        +0.000000
XC:            -4504.026333
Entropy (-ST):   -0.757184
Local:           -0.640525
--------------------------
Free energy:   -4522.338811
Extrapolated:  -4521.960218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60187    1.21522
  0   338      0.69731    0.74708
  0   339      0.77047    0.44587
  0   340      0.81731    0.30450

  1   337      0.40911    1.82823
  1   338      0.50448    1.60791
  1   339      0.57564    1.33619
  1   340      0.63799    1.03801


Fermi level: 0.64560

No gap

Forces in eV/Ang:
  0 Cu    0.12878   -0.02908    0.03650
  1 Cu   -0.06949    0.04470    0.01164
  2 Cu   -0.08438   -0.01825   -0.04194
  3 Cu    0.03753   -0.02436    0.13491
  4 Cu    0.05277   -0.01815    0.02874
  5 Cu   -0.00700   -0.00933    0.17224
  6 Cu    0.00014   -0.01370    0.00297
  7 Cu    0.02970    0.00244   -0.08103
  8 Cu   -0.00850   -0.02512   -0.01352
  9 Cu   -0.01394   -0.00217    0.07628
 10 Cu    0.00392   -0.00601   -0.02811
 11 Cu   -0.00688    0.00131    0.04999
 12 Cu    0.01169   -0.00674   -0.01592
 13 Cu    0.00456    0.00764   -0.06818
 14 Cu   -0.01137   -0.02583   -0.00051
 15 Cu    0.00713    0.03560   -0.03996
 16 Cu    0.10805   -0.04671    0.02767
 17 Cu    0.03654    0.13579    0.06414
 18 Cu    0.01787    0.00677   -0.05525
 19 Cu   -0.04089    0.02878   -0.08166
 20 Cu   -0.00075   -0.11414   -0.00769
 21 Cu    0.00484    0.02612   -0.06404
 22 Cu    0.06115   -0.04023    0.09699
 23 Cu   -0.01754    0.05777   -0.04166
 24 Cu    0.01580    0.06501    0.02766
 25 Cu    0.00966    0.00922    0.04480
 26 Cu    0.00057    0.01859    0.05905
 27 Cu    0.00632   -0.03151    0.07779
 28 Cu   -0.00103    0.00519   -0.01105
 29 Cu    0.00513   -0.01127    0.03810
 30 Cu   -0.00501    0.03735    0.03497
 31 Cu   -0.01517    0.00415    0.01384
 32 Cu    0.01536   -0.05753   -0.02285
 33 Cu   -0.01820   -0.03092    0.03067
 34 Cu   -0.19206    0.06494   -0.05242
 35 Cu   -0.01298    0.11451    0.01463
 36 Cu    0.05362   -0.14337   -0.02364
 37 Cu   -0.01343    0.00771    0.08896
 38 Cu   -0.10584    0.02814    0.01951
 39 Cu   -0.03363    0.06938    0.04587
 40 Cu    0.00309    0.00423    0.00540
 41 Cu   -0.00355   -0.01539    0.00117
 42 Cu   -0.00883    0.00305   -0.03276
 43 Cu    0.00169    0.01054   -0.05143
 44 Cu   -0.09485    0.03625   -0.03526
 45 Cu    0.03209   -0.01365   -0.08452
 46 Cu   -0.05034   -0.05849    0.09972
 47 Cu    0.00850   -0.07501   -0.19289
 48 Cu   -0.10120    0.07194   -0.14274
 49 Cu   -0.00810   -0.06081    0.00896
 50 Cu    0.00671    0.00226    0.02379
 51 Cu    0.00624    0.00785   -0.00318
 52 Cu    0.01004   -0.02352   -0.20854
 53 Cu    0.14148    0.00507    0.00702
 54 Cl    0.03401   -0.32468    0.18826
 55 Cl   -0.02827    0.17088   -0.22614
 56 Cl   -0.11045   -0.02379    0.10485
 57 Cl    0.12156   -0.01606   -0.02144
 58 Cl   -0.05857    0.16876    0.08315
 59 Cl    0.11703   -0.06360   -0.06271
 60 Cl   -0.04494   -0.02377    0.03156
 61 Cl    0.18394    0.00781    0.00493
 62 Cl   -0.13677    0.11796   -0.03495
 63 Cl   -0.04509    0.01275   -0.05213
 64 Cl   -0.00288    0.22279    0.23599
 65 Cl    0.07225   -0.25650   -0.19174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.798653   -0.041375    9.981529    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.189505    2.218386    9.825642    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.271484   -0.052144   10.103226    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.544619    2.220422    9.914781    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.886212    2.976183   12.047914    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.591296    0.724503   12.091798    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.490434    2.981411   12.069759    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.199276    0.730814   12.100669    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515936    1.510716   14.282714    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.829968    3.765047   14.233776    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898532    1.506305   14.247504    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207932    3.751126   14.242289    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.909762    0.001032   16.417004    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206636    2.273161   16.441068    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267205    0.005699   16.405943    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585812    2.263690   16.398644    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.869808    3.084813   18.515891    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583876    0.737824   18.514232    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.528898    3.060554   18.623483    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.254944    0.794128   18.577824    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.526101    1.615704   20.862242    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.816727    3.824225   20.771109    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.887974    1.626496   20.508793    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.242348    3.837257   20.644031    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510160    4.426703    9.842938    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.881279    4.451933   10.037105    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.233280    5.218390   12.115471    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.782989    5.252494   12.091574    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127134    6.030756   14.259162    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518007    6.035101   14.266400    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.517909    4.525686   16.403588    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.899429    4.544084   16.408636    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.224379    5.336624   18.561308    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.817879    5.323467   18.606057    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.214115    6.097110   20.690441    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.543401    6.075969   20.850903    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.455984   -0.055788    9.929931    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.782231    2.171859   10.081935    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.159407    2.957345   12.153436    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.800141    0.697685   12.155346    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.134622    1.493207   14.273662    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.451362    3.766663   14.267237    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.515675   -0.000971   16.408633    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820345    2.284224   16.434948    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.157735    3.073641   18.568000    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.786677    0.818735   18.563451    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.159784    1.616674   20.559368    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.479290    3.840376   20.740394    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.150703    4.414473   10.138322    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.445246    5.278345   12.136756    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.758406    6.020978   14.267136    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.133034    4.538514   16.431554    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.438352    5.330138   18.599039    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.734041    6.109194   20.613237    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.659568    2.049623   23.128895    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.163739    3.884060    7.580988    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.195801    3.975504   22.690222    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.685009    1.883234    7.927021    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.642908    5.557671    8.252241    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.242817    0.452252   22.404062    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.071663    3.794992   22.642902    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.847389    2.489331    8.087058    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.321541    5.806852    8.204946    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.806403    0.317960   22.409712    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.602276    4.826012   22.937368    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.375085    1.128991    7.893664    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:06:08 -4522.376776  -1.98
iter:   2 11:06:57 -4522.255574  -3.16  -2.46
iter:   3 11:07:59 -4522.192582c -4.19  -2.52
iter:   4 11:08:50 -4522.409312c -3.31  -2.61
iter:   5 11:09:32 -4522.107429c -3.97  -2.39
iter:   6 11:10:19 -4522.077713c -4.18  -2.78
iter:   7 11:11:15 -4522.069250c -4.48  -3.02
iter:   8 11:12:05 -4522.067521c -5.12  -3.23
iter:   9 11:12:54 -4522.068497c -4.88  -3.32
iter:  10 11:13:45 -4522.067083c -5.65  -3.53
iter:  11 11:14:34 -4522.067515c -5.37  -3.66
iter:  12 11:15:24 -4522.067035c -6.25  -3.62
iter:  13 11:16:13 -4522.067075c -6.57  -3.85
iter:  14 11:17:09 -4522.067040c -5.94  -3.94
iter:  15 11:18:02 -4522.066849c -6.64  -4.16c
iter:  16 11:18:52 -4522.066941c -7.41c -4.23c

Converged after 16 iterations.

Dipole moment: (-6.238790, -15.730769, -0.036255) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +544.537468
Potential:     -562.111276
External:        +0.000000
XC:            -4503.496606
Entropy (-ST):   -0.757710
Local:           -0.617673
--------------------------
Free energy:   -4522.445796
Extrapolated:  -4522.066941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.56776    1.26411
  0   338      0.66567    0.78439
  0   339      0.74564    0.44963
  0   340      0.79259    0.30705

  1   337      0.39637    1.81014
  1   338      0.48575    1.59188
  1   339      0.57477    1.23120
  1   340      0.62420    0.98830


Fermi level: 0.62186

No gap

Forces in eV/Ang:
  0 Cu    0.06056    0.03238    0.07577
  1 Cu   -0.04034    0.02475    0.04650
  2 Cu   -0.01352   -0.01740   -0.06003
  3 Cu    0.06152   -0.06997    0.11447
  4 Cu    0.04272   -0.01702    0.07727
  5 Cu   -0.02331   -0.03131    0.14089
  6 Cu    0.00219    0.00583    0.00486
  7 Cu    0.03058   -0.00759   -0.05624
  8 Cu   -0.01368   -0.01976   -0.01966
  9 Cu   -0.02684   -0.00361    0.09198
 10 Cu    0.01655   -0.01197   -0.01262
 11 Cu    0.00305    0.00710    0.05522
 12 Cu   -0.01092   -0.00364   -0.00811
 13 Cu    0.01193    0.01188   -0.08327
 14 Cu    0.01563   -0.01711    0.01365
 15 Cu    0.00956    0.04058   -0.02760
 16 Cu    0.11450   -0.06348    0.03098
 17 Cu    0.03213    0.14693    0.04906
 18 Cu    0.00718   -0.00767   -0.03572
 19 Cu   -0.05418    0.01236   -0.11464
 20 Cu   -0.00308   -0.12169    0.00900
 21 Cu    0.04885    0.02196   -0.08202
 22 Cu    0.02376   -0.00750    0.04107
 23 Cu   -0.03510    0.04861   -0.02254
 24 Cu   -0.01079    0.07154   -0.01884
 25 Cu    0.00044    0.01625    0.03021
 26 Cu   -0.01692    0.04106    0.07140
 27 Cu    0.02085   -0.02367    0.09073
 28 Cu    0.00610    0.00988   -0.01013
 29 Cu    0.00323   -0.01843    0.04776
 30 Cu   -0.00324    0.03108    0.03376
 31 Cu   -0.00993   -0.00991    0.01143
 32 Cu    0.02744   -0.05073   -0.06876
 33 Cu   -0.02464   -0.01932   -0.02947
 34 Cu   -0.11708    0.00574   -0.02915
 35 Cu   -0.01184    0.04690   -0.06874
 36 Cu    0.05681   -0.08713    0.03355
 37 Cu   -0.01558    0.01271    0.03645
 38 Cu   -0.09951    0.05371   -0.00937
 39 Cu   -0.02669    0.06174    0.05848
 40 Cu   -0.00463    0.00579    0.00700
 41 Cu   -0.00995   -0.01790    0.01108
 42 Cu   -0.00826    0.01714   -0.04222
 43 Cu   -0.00019    0.00440   -0.06035
 44 Cu   -0.09176   -0.00028   -0.02135
 45 Cu    0.05894   -0.03716   -0.09595
 46 Cu   -0.01247   -0.00840    0.03819
 47 Cu   -0.04900    0.01145   -0.11607
 48 Cu   -0.05953   -0.00270   -0.05961
 49 Cu   -0.02458   -0.07569    0.01568
 50 Cu   -0.00181    0.00959    0.02092
 51 Cu   -0.00375    0.00409   -0.02414
 52 Cu    0.02333    0.00593   -0.19186
 53 Cu    0.03701   -0.04224    0.00201
 54 Cl   -0.02537   -0.28619    0.13315
 55 Cl    0.03485    0.13988   -0.15412
 56 Cl   -0.06017   -0.03812    0.00448
 57 Cl    0.11558   -0.00400    0.01892
 58 Cl   -0.10440    0.06783   -0.00911
 59 Cl    0.13082   -0.00158    0.04082
 60 Cl   -0.04717   -0.05425   -0.04162
 61 Cl    0.13519    0.05921    0.08720
 62 Cl   -0.15117    0.07046   -0.04187
 63 Cl    0.00712    0.03590    0.06464
 64 Cl   -0.01402    0.18847    0.26950
 65 Cl    0.08605   -0.13771   -0.24656

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.796525   -0.036969   10.056997    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.198876    2.212163    9.712205    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.254413   -0.046897   10.165463    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.532272    2.224662    9.919166    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.896705    2.959901   12.013491    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.594334    0.731201   12.137755    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.476946    2.968498   12.040608    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213231    0.730173   12.058552    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515693    1.506227   14.279909    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.829605    3.759595   14.224841    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.904208    1.506453   14.241464    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.209834    3.740234   14.236466    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.914905    0.001595   16.429971    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206202    2.277714   16.449522    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.256016    0.006018   16.415981    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583200    2.260766   16.395252    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.864609    3.090058   18.512810    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580059    0.741757   18.544166    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.534487    3.073241   18.647753    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.261972    0.824052   18.587104    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.524600    1.637826   20.976875    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.786753    3.848777   20.817053    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.904454    1.642141   20.529711    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.256627    3.858482   20.642941    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.514024    4.409521    9.764374    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.892409    4.438888   10.037878    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.247425    5.193743   12.117096    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.777313    5.229642   12.090495    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127179    6.029607   14.243176    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.519861    6.031312   14.275583    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.516324    4.532186   16.413857    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900234    4.546181   16.401302    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.228954    5.343057   18.576989    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.799862    5.330340   18.649045    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.209961    6.098482   20.597338    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.537898    6.087582   20.993190    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.459932   -0.071292    9.821090    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.768860    2.156496   10.100127    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.160784    2.954356   12.157658    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.787175    0.694199   12.159076    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132171    1.492153   14.283592    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.457687    3.766949   14.252191    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.512770    0.001302   16.404107    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814741    2.295099   16.440609    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.151328    3.094765   18.568501    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.769415    0.850963   18.565424    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.138256    1.637255   20.570643    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.491786    3.827466   20.729682    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.132868    4.415553   10.107588    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.450918    5.281968   12.104122    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.763198    6.013915   14.260026    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128275    4.542160   16.428765    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.433509    5.323070   18.553624    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.746223    6.112862   20.541407    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.651393    2.003881   23.297793    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.190150    3.898960    7.427206    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.168116    3.843710   22.693020    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.713759    2.006440    7.921374    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.590872    5.662659    8.297079    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.286780    0.356859   22.350993    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.085190    3.734100   22.629206    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.843560    2.563273    8.115960    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.398144    5.821814    8.241969    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.745174    0.272878   22.352207    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.592318    4.824064   23.123169    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.411528    1.092682    7.752826    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:20:10 -4523.458066  -1.39
iter:   2 11:20:59 -4523.498441  -2.42  -2.14
iter:   3 11:21:53 -4522.675072  -3.27  -2.18
iter:   4 11:22:45 -4522.497496  -3.87  -2.29
iter:   5 11:23:34 -4522.913456  -2.84  -2.38
iter:   6 11:24:23 -4522.318166  -3.94  -2.22
iter:   7 11:25:12 -4522.376228  -3.50  -2.51
iter:   8 11:26:03 -4522.260370c -3.84  -2.44
iter:   9 11:26:53 -4522.168736c -4.22  -2.58
iter:  10 11:27:44 -4522.188717c -4.64  -2.81
iter:  11 11:28:40 -4522.154679c -4.42  -2.75
iter:  12 11:29:29 -4522.146514c -5.36  -3.02
iter:  13 11:30:18 -4522.169168c -4.71  -3.15
iter:  14 11:31:07 -4522.143964c -5.33  -2.90
iter:  15 11:31:59 -4522.143606c -5.52  -3.40
iter:  16 11:32:53 -4522.143226c -6.28  -3.51
iter:  17 11:33:44 -4522.143173c -5.81  -3.60
iter:  18 11:34:35 -4522.143076c -6.75  -3.76
iter:  19 11:35:26 -4522.142878c -6.33  -3.86
iter:  20 11:36:15 -4522.142910c -5.89  -3.94
iter:  21 11:37:08 -4522.142878c -7.02  -4.15c
iter:  22 11:38:02 -4522.142861c -7.09  -4.27c
iter:  23 11:38:58 -4522.142852c -7.07  -4.37c
iter:  24 11:39:49 -4522.142847c -7.67c -4.53c

Converged after 24 iterations.

Dipole moment: (-10.415750, -16.851165, -0.075557) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +542.261194
Potential:     -560.666337
External:        +0.000000
XC:            -4502.719341
Entropy (-ST):   -0.761236
Local:           -0.637745
--------------------------
Free energy:   -4522.523465
Extrapolated:  -4522.142847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.47632    1.35200
  0   338      0.57764    0.86199
  0   339      0.65682    0.51096
  0   340      0.72501    0.29572

  1   337      0.35551    1.74949
  1   338      0.41954    1.57276
  1   339      0.53905    1.05404
  1   340      0.56415    0.92869


Fermi level: 0.54986

No gap

Forces in eV/Ang:
  0 Cu   -0.09377    0.15290    0.12871
  1 Cu    0.07298   -0.00977    0.15890
  2 Cu    0.11181   -0.00916   -0.12456
  3 Cu    0.10003   -0.16016    0.06700
  4 Cu    0.01281   -0.02002    0.17496
  5 Cu   -0.05735   -0.07462    0.07191
  6 Cu    0.01084    0.04740    0.02760
  7 Cu    0.04092   -0.02323    0.02388
  8 Cu   -0.02307   -0.01203   -0.03484
  9 Cu   -0.04878   -0.00581    0.12334
 10 Cu    0.04337   -0.01973    0.02732
 11 Cu    0.02234    0.01740    0.06100
 12 Cu   -0.05770    0.00584    0.00935
 13 Cu    0.02520    0.01944   -0.11417
 14 Cu    0.06916    0.00188    0.04184
 15 Cu    0.01447    0.05045    0.00194
 16 Cu    0.12513   -0.09344    0.04894
 17 Cu    0.02111    0.19068    0.01711
 18 Cu   -0.01381   -0.01597   -0.01332
 19 Cu   -0.10151   -0.00186   -0.20675
 20 Cu   -0.01868   -0.15859    0.09302
 21 Cu    0.15321    0.01651   -0.10202
 22 Cu   -0.02085    0.04307   -0.00776
 23 Cu   -0.09380    0.03121    0.04725
 24 Cu   -0.04781    0.11098   -0.11453
 25 Cu   -0.00356    0.03128   -0.04115
 26 Cu   -0.06591    0.08073    0.10169
 27 Cu    0.06286   -0.01716    0.12459
 28 Cu    0.02257    0.01522   -0.01453
 29 Cu    0.00261   -0.03793    0.06886
 30 Cu   -0.00102    0.02293    0.03523
 31 Cu   -0.00059   -0.03969   -0.00629
 32 Cu    0.04804   -0.05891   -0.21693
 33 Cu   -0.05814   -0.02273   -0.19148
 34 Cu    0.05362   -0.09425    0.09189
 35 Cu   -0.02766   -0.15283   -0.25224
 36 Cu    0.08250    0.02175    0.09369
 37 Cu   -0.01489    0.01692   -0.10526
 38 Cu   -0.08638    0.09506   -0.07383
 39 Cu   -0.00313    0.06003    0.12005
 40 Cu   -0.02044    0.01072    0.01697
 41 Cu   -0.02244   -0.02236    0.01744
 42 Cu   -0.00840    0.05224   -0.06539
 43 Cu   -0.00352   -0.00708   -0.07647
 44 Cu   -0.08244   -0.07218    0.01245
 45 Cu    0.13172   -0.07973   -0.13949
 46 Cu    0.04414    0.09959   -0.03924
 47 Cu   -0.15328    0.16943    0.02429
 48 Cu    0.00693   -0.13151    0.04995
 49 Cu   -0.05469   -0.11557    0.02301
 50 Cu   -0.02054    0.02248    0.01275
 51 Cu   -0.02278   -0.00703   -0.08153
 52 Cu    0.05679    0.06589   -0.15251
 53 Cu   -0.17660   -0.13766    0.01518
 54 Cl   -0.12700   -0.29951   -0.01386
 55 Cl    0.15827    0.14652   -0.03181
 56 Cl    0.03142   -0.07702   -0.18155
 57 Cl    0.01300    0.01710   -0.00011
 58 Cl   -0.21557   -0.14050   -0.24017
 59 Cl    0.24727    0.16695    0.34472
 60 Cl   -0.04414   -0.10089   -0.18825
 61 Cl    0.04073    0.10257    0.22848
 62 Cl   -0.13319   -0.00342   -0.06243
 63 Cl    0.00163    0.10642    0.40929
 64 Cl   -0.03439    0.22718    0.27113
 65 Cl    0.11899    0.01312   -0.30596

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.792639   -0.020676   10.087491    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.214196    2.207811    9.686266    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.253718   -0.050124   10.171468    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.540938    2.207811    9.938315    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.904312    2.952631   12.023696    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.590117    0.725400   12.165422    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.476238    2.968469   12.034578    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.220366    0.728656   12.051162    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513775    1.503027   14.276254    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824931    3.758012   14.237623    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.908960    1.504783   14.243002    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.212171    3.738905   14.243562    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.911863    0.002382   16.432128    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208373    2.280592   16.437646    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.257856    0.005338   16.420939    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584049    2.266212   16.392375    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.880146    3.081280   18.515996    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581862    0.768482   18.552357    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.534566    3.075811   18.651380    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.252974    0.834105   18.568187    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.521176    1.633168   21.022167    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.782549    3.863045   20.832727    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.910870    1.652092   20.539083    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.255974    3.877214   20.659373    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.511448    4.410409    9.727517    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.895625    4.437841   10.038528    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.246381    5.193706   12.129695    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.781392    5.220054   12.103763    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128991    6.030249   14.238708    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.521103    6.026346   14.285328    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.515390    4.537268   16.420240    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898944    4.543107   16.398058    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.232956    5.335484   18.556780    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.790638    5.327049   18.640205    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.204881    6.093106   20.579448    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.532346    6.071673   21.002943    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.472974   -0.073833    9.801857    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.761239    2.146653   10.085032    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.147237    2.962846   12.154008    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.783242    0.702822   12.175298    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130656    1.493269   14.289155    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.457388    3.763813   14.250256    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510525    0.006642   16.396025    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.813100    2.297677   16.432119    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.135720    3.096250   18.567032    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.776907    0.853518   18.550005    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.132219    1.652531   20.575301    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.481640    3.839566   20.713175    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.122665    4.405046   10.097846    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.447101    5.267923   12.102703    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.763721    6.013750   14.261747    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126034    4.542501   16.418955    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.437273    5.326802   18.517297    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.741251    6.105347   20.522105    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.636810    1.943284   23.363546    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.216872    3.927071    7.359803    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.157610    3.783207   22.687353    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.723781    2.051967    7.910050    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.556583    5.694152    8.297162    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.322689    0.341592   22.359698    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.089518    3.692407   22.613503    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.846578    2.608539    8.142998    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.410253    5.830244    8.241628    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.726155    0.272006   22.369447    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.591793    4.857620   23.223986    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.427122    1.064886    7.666583    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:41:10 -4526.126779  -1.90
iter:   2 11:42:05 -4524.187468  -2.08  -1.96
iter:   3 11:43:04 -4522.824033  -3.07  -1.99
iter:   4 11:43:55 -4522.402243  -3.87  -2.31
iter:   5 11:44:40 -4522.384012  -4.49  -2.58
iter:   6 11:45:32 -4522.402452c -3.70  -2.63
iter:   7 11:46:22 -4522.348696c -5.09  -2.61
iter:   8 11:47:11 -4522.301999c -4.58  -2.73
iter:   9 11:48:07 -4522.300867c -4.96  -3.08
iter:  10 11:49:02 -4522.298271c -5.22  -3.15
iter:  11 11:49:51 -4522.296238c -5.52  -3.35
iter:  12 11:50:40 -4522.298514c -5.58  -3.44
iter:  13 11:51:28 -4522.296520c -6.05  -3.35
iter:  14 11:52:17 -4522.295899c -6.23  -3.59
iter:  15 11:53:09 -4522.295747c -6.15  -3.86
iter:  16 11:54:00 -4522.295791c -7.05  -4.09c
iter:  17 11:54:49 -4522.295681c -7.22  -4.15c
iter:  18 11:55:38 -4522.295769c -6.83  -4.26c
iter:  19 11:56:27 -4522.295725c -7.56c -4.42c

Converged after 19 iterations.

Dipole moment: (-11.405770, -17.528497, -0.101634) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +535.398790
Potential:     -555.385975
External:        +0.000000
XC:            -4501.265985
Entropy (-ST):   -0.769543
Local:           -0.657784
--------------------------
Free energy:   -4522.680497
Extrapolated:  -4522.295725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.40314    1.40554
  0   338      0.49984    0.94685
  0   339      0.58664    0.54799
  0   340      0.66759    0.28763

  1   337      0.30401    1.72868
  1   338      0.35757    1.57712
  1   339      0.47902    1.05084
  1   340      0.51143    0.88927


Fermi level: 0.48920

No gap

Forces in eV/Ang:
  0 Cu   -0.02040    0.03427    0.04302
  1 Cu    0.04499   -0.02563    0.13067
  2 Cu    0.11244    0.00420   -0.05195
  3 Cu    0.09843   -0.08908    0.00068
  4 Cu   -0.02772    0.00237    0.13449
  5 Cu   -0.07267   -0.04350    0.00026
  6 Cu    0.01132    0.06690   -0.01085
  7 Cu    0.04711   -0.02879    0.04688
  8 Cu   -0.02310    0.01052   -0.03284
  9 Cu   -0.03618   -0.01269    0.07305
 10 Cu    0.03098   -0.02652    0.04404
 11 Cu    0.01810    0.02091    0.03314
 12 Cu   -0.05771    0.01714    0.00514
 13 Cu    0.02221    0.02397   -0.08255
 14 Cu    0.06805    0.02575    0.02054
 15 Cu    0.01122    0.03649    0.02658
 16 Cu    0.03324   -0.00773    0.02176
 17 Cu    0.00013    0.06764    0.01268
 18 Cu   -0.02837   -0.05587    0.05938
 19 Cu   -0.04587   -0.05404   -0.10729
 20 Cu   -0.00558   -0.11374    0.08863
 21 Cu    0.10880   -0.04116   -0.12451
 22 Cu   -0.01801   -0.03502    0.09004
 23 Cu   -0.03215   -0.04574   -0.04773
 24 Cu   -0.03337    0.12574   -0.13441
 25 Cu    0.00457   -0.01441   -0.03858
 26 Cu   -0.06745    0.07046    0.04842
 27 Cu    0.03904    0.01420    0.06738
 28 Cu    0.01952    0.01000   -0.00536
 29 Cu   -0.00066   -0.02247    0.06790
 30 Cu    0.00567   -0.01334    0.00744
 31 Cu    0.00629   -0.03453   -0.02526
 32 Cu    0.03105   -0.00235   -0.10506
 33 Cu   -0.02665    0.02798   -0.15664
 34 Cu    0.04766   -0.03936    0.05952
 35 Cu   -0.01921   -0.00837   -0.09565
 36 Cu   -0.00555    0.04451    0.01340
 37 Cu   -0.04413    0.00302    0.00003
 38 Cu   -0.02475    0.01925   -0.03941
 39 Cu    0.02433    0.00891    0.00094
 40 Cu   -0.01207    0.01381    0.01723
 41 Cu   -0.02362   -0.01904    0.01201
 42 Cu    0.00069    0.04542   -0.07668
 43 Cu   -0.00563   -0.01095   -0.04218
 44 Cu    0.00937   -0.02664   -0.01771
 45 Cu    0.08370   -0.08243   -0.06029
 46 Cu    0.01114   -0.02790    0.06792
 47 Cu   -0.11890    0.14407    0.06335
 48 Cu    0.02513   -0.04514   -0.02342
 49 Cu   -0.02731   -0.05344   -0.01130
 50 Cu   -0.02637    0.01186    0.01403
 51 Cu   -0.02542   -0.00358   -0.07350
 52 Cu    0.01682    0.04271   -0.01278
 53 Cu   -0.09011   -0.01383    0.11320
 54 Cl   -0.11578   -0.00213   -0.00123
 55 Cl    0.11912    0.04432    0.01864
 56 Cl   -0.04539   -0.08238   -0.23143
 57 Cl    0.04214    0.03694    0.09626
 58 Cl   -0.20367   -0.08241   -0.05439
 59 Cl    0.11089    0.06896    0.14265
 60 Cl    0.01213   -0.09066   -0.20375
 61 Cl    0.02438    0.05864    0.20907
 62 Cl   -0.09371   -0.07060   -0.03278
 63 Cl    0.05930   -0.00911    0.08031
 64 Cl   -0.04125    0.12138    0.17265
 65 Cl    0.09817    0.10416   -0.20679

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.789128   -0.005955   10.115042    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.228037    2.203878    9.662830    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.253091   -0.053040   10.176894    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.548768    2.192586    9.955615    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.911184    2.946062   12.032917    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586307    0.720159   12.190420    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.475598    2.968443   12.029130    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.226813    0.727287   12.044484    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512042    1.500136   14.272952    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820709    3.756582   14.249171    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.913254    1.503274   14.244392    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.214283    3.737704   14.249974    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.909116    0.003092   16.434078    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.210334    2.283191   16.426916    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.259518    0.004723   16.425418    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584816    2.271131   16.389775    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894182    3.073350   18.518876    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583492    0.792626   18.559757    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.534638    3.078132   18.654657    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.244845    0.843187   18.551096    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.518082    1.628961   21.063088    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.778751    3.875935   20.846888    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.916666    1.661083   20.547550    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.255385    3.894139   20.674219    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.509120    4.411211    9.694218    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.898530    4.436895   10.039116    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.245439    5.193674   12.141077    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.785077    5.211392   12.115750    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130628    6.030830   14.234671    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.522224    6.021859   14.294133    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.514547    4.541859   16.426007    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897779    4.540331   16.395127    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.236572    5.328642   18.538521    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.782304    5.324075   18.632218    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.200290    6.088249   20.563285    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.527330    6.057300   21.011756    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.484758   -0.076129    9.784481    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.754354    2.137759   10.071395    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.134996    2.970517   12.150710    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.779688    0.710613   12.189955    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129288    1.494277   14.294180    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.457118    3.760980   14.248508    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508496    0.011467   16.388724    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.811618    2.300006   16.424449    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.121619    3.097592   18.565704    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.783676    0.855828   18.536075    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.126764    1.666332   20.579510    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.472474    3.850499   20.698261    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.113447    4.395554   10.089043    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443652    5.255234   12.101420    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.764194    6.013600   14.263302    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124009    4.542809   16.410092    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.440674    5.330173   18.484475    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.736759    6.098558   20.504665    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.623634    1.888537   23.422953    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.241015    3.952469    7.298906    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.148119    3.728544   22.682233    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.732835    2.093099    7.899819    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.525605    5.722605    8.297237    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.355132    0.327799   22.367562    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.093428    3.654738   22.599316    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.849305    2.649435    8.167427    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.421193    5.837860    8.241319    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.708972    0.271218   22.385023    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.591319    4.887936   23.315071    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.441211    1.039774    7.588664    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:57:44 -4525.589936  -2.00
iter:   2 11:58:32 -4524.527093  -2.14  -2.00
iter:   3 11:59:21 -4523.199408  -3.04  -1.98
iter:   4 12:00:10 -4522.437441  -3.71  -2.22
iter:   5 12:00:59 -4522.471686  -4.32  -2.61
iter:   6 12:01:48 -4522.407359c -3.88  -2.56
iter:   7 12:02:37 -4522.404000c -4.93  -2.68
iter:   8 12:03:26 -4522.360031c -4.42  -2.71
iter:   9 12:04:15 -4522.343079c -5.32  -2.96
iter:  10 12:05:09 -4522.350610c -5.07  -3.26
iter:  11 12:06:01 -4522.342429c -5.57  -3.12
iter:  12 12:06:52 -4522.341857c -5.49  -3.43
iter:  13 12:07:48 -4522.341108c -6.37  -3.62
iter:  14 12:08:38 -4522.341581c -6.27  -3.72
iter:  15 12:09:28 -4522.341071c -6.82  -3.86
iter:  16 12:10:18 -4522.340979c -6.57  -3.99
iter:  17 12:11:07 -4522.341071c -6.73  -4.10c
iter:  18 12:11:57 -4522.341152c -7.29  -4.31c
iter:  19 12:12:47 -4522.341016c -7.51c -4.37c

Converged after 19 iterations.

Dipole moment: (-12.367752, -18.124399, -0.119062) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +530.231288
Potential:     -551.426963
External:        +0.000000
XC:            -4500.094753
Entropy (-ST):   -0.777781
Local:           -0.661696
--------------------------
Free energy:   -4522.729906
Extrapolated:  -4522.341016

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.34463    1.41649
  0   338      0.42246    1.05424
  0   339      0.52778    0.55992
  0   340      0.61517    0.27923

  1   337      0.25736    1.70632
  1   338      0.30253    1.57431
  1   339      0.41669    1.08294
  1   340      0.46696    0.83338


Fermi level: 0.43332

No gap

Forces in eV/Ang:
  0 Cu    0.04682   -0.08304   -0.04616
  1 Cu    0.00258   -0.03940    0.10673
  2 Cu    0.11213    0.01442    0.00998
  3 Cu    0.08588   -0.00598   -0.06317
  4 Cu   -0.06545    0.02200    0.09635
  5 Cu   -0.08360   -0.01552   -0.06922
  6 Cu    0.01045    0.08086   -0.04254
  7 Cu    0.05490   -0.03158    0.06852
  8 Cu   -0.02366    0.03262   -0.03114
  9 Cu   -0.02298   -0.01806    0.01828
 10 Cu    0.02007   -0.03157    0.05879
 11 Cu    0.01189    0.02514    0.00045
 12 Cu   -0.05556    0.02768    0.00075
 13 Cu    0.01809    0.02639   -0.04844
 14 Cu    0.06485    0.04887   -0.00159
 15 Cu    0.00751    0.02242    0.04781
 16 Cu   -0.04732    0.07595   -0.00798
 17 Cu   -0.01909   -0.04247    0.00560
 18 Cu   -0.04036   -0.08953    0.11371
 19 Cu    0.00471   -0.10706   -0.02371
 20 Cu    0.00635   -0.08341    0.09628
 21 Cu    0.08176   -0.09719   -0.15141
 22 Cu   -0.01301   -0.09671    0.17267
 23 Cu    0.01692   -0.11735   -0.14448
 24 Cu   -0.01915    0.14052   -0.16118
 25 Cu    0.01305   -0.05866   -0.04360
 26 Cu   -0.07042    0.06262    0.00372
 27 Cu    0.01782    0.04899    0.01805
 28 Cu    0.01631    0.00494   -0.00018
 29 Cu   -0.00428   -0.00854    0.06241
 30 Cu    0.01450   -0.04987   -0.02450
 31 Cu    0.01490   -0.02974   -0.04656
 32 Cu    0.00475    0.04785    0.00528
 33 Cu    0.00639    0.07345   -0.11899
 34 Cu    0.03912    0.01902    0.03563
 35 Cu   -0.00972    0.14256    0.03334
 36 Cu   -0.08761    0.05029   -0.05110
 37 Cu   -0.06759   -0.00888    0.09613
 38 Cu    0.03294   -0.05213   -0.00497
 39 Cu    0.05408   -0.03956   -0.10823
 40 Cu   -0.00578    0.01563    0.01658
 41 Cu   -0.02356   -0.01584    0.00387
 42 Cu    0.00899    0.04054   -0.08624
 43 Cu   -0.00647   -0.01564   -0.00648
 44 Cu    0.08827    0.01414   -0.04654
 45 Cu    0.04194   -0.08699    0.00459
 46 Cu   -0.01998   -0.12863    0.15894
 47 Cu   -0.08544    0.10880    0.09499
 48 Cu    0.04307    0.03315   -0.07743
 49 Cu   -0.00293    0.00236   -0.04097
 50 Cu   -0.02991    0.00237    0.01083
 51 Cu   -0.02867   -0.00004   -0.06609
 52 Cu   -0.01877    0.02435    0.12105
 53 Cu   -0.02079    0.09521    0.18974
 54 Cl   -0.09660    0.20020    0.02482
 55 Cl    0.07530   -0.03475    0.05553
 56 Cl   -0.13459   -0.08001   -0.26394
 57 Cl    0.09622    0.05431    0.17326
 58 Cl   -0.17681   -0.02286    0.08490
 59 Cl   -0.00675   -0.02806   -0.01198
 60 Cl    0.08025   -0.07232   -0.19406
 61 Cl    0.00502    0.01187    0.18107
 62 Cl   -0.07398   -0.12114    0.01096
 63 Cl    0.12401   -0.11349   -0.16627
 64 Cl   -0.04600    0.06800    0.10035
 65 Cl    0.07641    0.18419   -0.13592

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.778903    0.003103   10.166168    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.247428    2.186128    9.601031    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.264150   -0.054515   10.215679    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.557179    2.177401    9.952449    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.913079    2.935277   12.032029    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.576359    0.716761   12.217429    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.471056    2.970641   11.999513    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.243558    0.722063   12.030271    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508563    1.500920   14.266230    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814558    3.750432   14.250293    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.922802    1.498874   14.252003    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.220519    3.733139   14.247949    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.901506    0.006506   16.444380    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.214672    2.290442   16.422623    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.263632    0.010577   16.435145    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584018    2.275245   16.394484    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891654    3.079825   18.518666    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578621    0.802398   18.580642    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.530747    3.077626   18.691255    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.243563    0.853541   18.545168    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.514887    1.635266   21.175148    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.775001    3.892011   20.865282    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.917511    1.668019   20.572026    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.259620    3.907844   20.670441    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.505719    4.413628    9.600568    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.904589    4.423088   10.031726    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.244606    5.185250   12.146911    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.786490    5.199799   12.120218    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.134430    6.031621   14.223923    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.523414    6.015390   14.309568    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.514827    4.540601   16.430952    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900066    4.534968   16.382588    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.241893    5.335183   18.529662    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.767047    5.335056   18.629995    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.209865    6.085757   20.517763    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.520668    6.045921   21.096069    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.481854   -0.061769    9.709330    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.735043    2.118226   10.075032    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.135943    2.967902   12.146125    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.777806    0.706905   12.190342    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125254    1.496180   14.304256    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.457629    3.757302   14.239962    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506917    0.021520   16.374337    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.805540    2.305775   16.424799    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120323    3.108196   18.563632    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.783031    0.866933   18.533056    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.118218    1.677444   20.598104    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.460413    3.877392   20.706585    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.111734    4.385715   10.069634    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443158    5.249931   12.077893    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.763035    6.010927   14.259894    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.115905    4.543519   16.393555    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.438645    5.335540   18.456409    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.725215    6.108229   20.474484    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.587922    1.860094   23.560421    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.298160    3.960991    7.179726    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.119393    3.598276   22.644677    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.751812    2.208740    7.904856    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.456434    5.790176    8.328290    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.403085    0.265831   22.346103    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.119654    3.576232   22.556784    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.831842    2.735339    8.224117    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.475406    5.838881    8.267708    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.675064    0.235384   22.353041    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.584667    4.906852   23.500441    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.474839    1.026606    7.430517    ( 0.0000,  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 12:14:05 -4523.062472  -1.62
iter:   2 12:15:00 -4523.483648  -2.82  -2.28
iter:   3 12:15:53 -4522.926325  -3.30  -2.18
iter:   4 12:16:44 -4522.506799  -3.18  -2.33
iter:   5 12:17:33 -4522.469426  -3.72  -2.64
iter:   6 12:18:23 -4522.460337c -4.46  -2.70
iter:   7 12:19:12 -4522.456138c -4.93  -2.76
iter:   8 12:20:01 -4522.582782c -4.10  -2.81
iter:   9 12:20:51 -4522.440834c -4.55  -2.55
iter:  10 12:21:41 -4522.432300c -4.88  -3.02
iter:  11 12:22:30 -4522.449245c -5.29  -3.18
iter:  12 12:23:20 -4522.432193c -4.77  -2.98
iter:  13 12:24:10 -4522.431079c -5.72  -3.34
iter:  14 12:24:59 -4522.430166c -5.58  -3.52
iter:  15 12:25:54 -4522.430274c -6.52  -3.68
iter:  16 12:26:44 -4522.430458c -6.22  -3.76
iter:  17 12:27:41 -4522.429760c -6.58  -3.80
iter:  18 12:28:32 -4522.430176c -6.87  -3.85
iter:  19 12:29:22 -4522.429963c -6.39  -4.05c
iter:  20 12:30:16 -4522.430093c -7.35  -4.32c
iter:  21 12:31:08 -4522.429995c -7.69c -4.38c

Converged after 21 iterations.

Dipole moment: (-17.289075, -19.052549, -0.157833) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +530.257278
Potential:     -551.879897
External:        +0.000000
XC:            -4499.768524
Entropy (-ST):   -0.785379
Local:           -0.646163
--------------------------
Free energy:   -4522.822684
Extrapolated:  -4522.429995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.24789    1.42992
  0   338      0.29838    1.20441
  0   339      0.44114    0.53282
  0   340      0.53869    0.24085

  1   337      0.19455    1.62091
  1   338      0.22039    1.53512
  1   339      0.28859    1.25080
  1   340      0.34110    0.99375


Fermi level: 0.33985

No gap

Forces in eV/Ang:
  0 Cu    0.09248   -0.08281   -0.03141
  1 Cu    0.04558   -0.00757    0.23663
  2 Cu    0.00006    0.01064   -0.09111
  3 Cu    0.03791    0.04770   -0.02857
  4 Cu   -0.06917    0.01517    0.09509
  5 Cu   -0.02785    0.01557   -0.02304
  6 Cu   -0.01248    0.09237    0.01186
  7 Cu    0.04440    0.00984    0.11161
  8 Cu    0.00552    0.03285   -0.05703
  9 Cu    0.00168   -0.01250   -0.02611
 10 Cu   -0.02617   -0.02771    0.04713
 11 Cu   -0.01415    0.03220   -0.02253
 12 Cu   -0.01904    0.03040   -0.01713
 13 Cu   -0.00048    0.00900   -0.00170
 14 Cu    0.02868    0.03528   -0.02930
 15 Cu    0.00657    0.02280    0.04233
 16 Cu   -0.04804    0.05943    0.03133
 17 Cu   -0.00727   -0.02208    0.00945
 18 Cu    0.00642   -0.08666    0.01397
 19 Cu   -0.03153   -0.07437   -0.02690
 20 Cu   -0.00171   -0.05684    0.14031
 21 Cu   -0.02190   -0.09094   -0.31644
 22 Cu    0.00971   -0.04544    0.12022
 23 Cu    0.04040   -0.09505   -0.22431
 24 Cu   -0.01209    0.11769   -0.15671
 25 Cu    0.03591   -0.06810   -0.04283
 26 Cu   -0.07772    0.03429    0.02813
 27 Cu    0.02512    0.04437    0.02995
 28 Cu    0.00451   -0.00966    0.00320
 29 Cu   -0.00775    0.01046    0.02313
 30 Cu    0.00633   -0.05523   -0.01322
 31 Cu   -0.00210    0.01525   -0.03069
 32 Cu   -0.04954    0.01308    0.02832
 33 Cu    0.02989    0.00819   -0.10620
 34 Cu   -0.02503    0.05487    0.04644
 35 Cu    0.04053    0.09389   -0.00266
 36 Cu   -0.04385   -0.02653   -0.11542
 37 Cu   -0.02896   -0.01210    0.11184
 38 Cu    0.02668   -0.06042    0.00503
 39 Cu    0.04552   -0.02048   -0.05639
 40 Cu    0.00309    0.00360    0.00899
 41 Cu   -0.01918   -0.01607   -0.00169
 42 Cu    0.01178    0.00693   -0.05045
 43 Cu    0.00671   -0.02629    0.02632
 44 Cu    0.07123    0.00618   -0.02198
 45 Cu    0.05235   -0.06498   -0.01668
 46 Cu   -0.02780   -0.04121    0.08532
 47 Cu    0.00953    0.00205    0.02234
 48 Cu    0.03274    0.09027   -0.01653
 49 Cu    0.00315    0.00758   -0.02883
 50 Cu   -0.02132    0.01090    0.00305
 51 Cu    0.00773    0.02228   -0.04153
 52 Cu   -0.00417    0.00326    0.10942
 53 Cu    0.00802    0.03721    0.12991
 54 Cl   -0.03098    0.15667   -0.05025
 55 Cl   -0.01114    0.01481    0.03272
 56 Cl   -0.12802   -0.08889   -0.17258
 57 Cl    0.02366    0.07072    0.08322
 58 Cl   -0.04497    0.05728   -0.11412
 59 Cl   -0.03700   -0.04055    0.17984
 60 Cl    0.04685   -0.05520   -0.14935
 61 Cl    0.05070   -0.10558    0.09439
 62 Cl   -0.12649   -0.07232    0.00616
 63 Cl    0.06022   -0.09333    0.13262
 64 Cl   -0.02157    0.15643    0.00170
 65 Cl    0.05856    0.01799    0.03992

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.796826   -0.008363   10.172907    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.262934    2.181366    9.636034    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276988   -0.050273   10.197823    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.577817    2.174200    9.955166    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.900643    2.937220   12.064237    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.559979    0.712636   12.222341    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.468977    2.992667   12.000135    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.259622    0.718218   12.045060    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.504423    1.505672   14.253015    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.808578    3.746312   14.261339    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.925084    1.490493   14.262849    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.220692    3.740570   14.252153    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890586    0.013307   16.442804    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.217977    2.296212   16.406068    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277507    0.018933   16.434740    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587016    2.284628   16.402511    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893126    3.086148   18.524378    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578920    0.814704   18.587032    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.528329    3.056588   18.699156    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.232721    0.835702   18.521829    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.514595    1.603216   21.208029    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.779839    3.875618   20.815113    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.922949    1.653364   20.612892    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.269036    3.890058   20.638668    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.500215    4.453337    9.558925    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.912324    4.409991   10.021728    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.223871    5.201932   12.160747    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.795684    5.206472   12.138752    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.138050    6.032179   14.221561    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.522469    6.012714   14.326524    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.516829    4.533024   16.431688    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900706    4.531550   16.374467    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.241291    5.336059   18.520675    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.765541    5.341982   18.597601    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.204133    6.090180   20.523023    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.521750    6.068863   21.094894    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.476589   -0.064483    9.685287    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.717358    2.115962   10.089784    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132859    2.963635   12.144371    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.786189    0.706732   12.182210    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123816    1.499021   14.308880    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.451411    3.752051   14.240331    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508158    0.030064   16.352219    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.805656    2.301468   16.419285    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.129911    3.107898   18.553253    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.803196    0.844764   18.517598    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.109669    1.662882   20.629372    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.443725    3.891234   20.710175    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.112937    4.395746   10.052197    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439883    5.240573   12.070495    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.756429    6.013428   14.263097    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.112302    4.546682   16.376657    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.440152    5.340287   18.460832    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.721838    6.111994   20.508814    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.571458    1.874097   23.559359    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.308005    3.973677    7.180908    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.078396    3.575246   22.586123    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.778055    2.221536    7.936022    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.412811    5.795666    8.312244    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.420455    0.262961   22.384632    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.132189    3.559453   22.504384    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.848332    2.724542    8.273997    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.436619    5.821476    8.264754    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.690950    0.218504   22.372112    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.574512    4.944527   23.526160    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.505655    1.047454    7.407088    ( 0.0000,  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 12:32:27 -4523.192156  -1.95
iter:   2 12:33:16 -4523.594642  -2.94  -2.28
iter:   3 12:34:06 -4522.710354  -3.81  -2.13
iter:   4 12:35:05 -4522.661482  -3.75  -2.48
iter:   5 12:36:01 -4522.712604c -3.25  -2.55
iter:   6 12:36:51 -4522.592140c -4.01  -2.57
iter:   7 12:37:41 -4522.558384c -4.68  -2.81
iter:   8 12:38:29 -4522.548175c -4.37  -2.97
iter:   9 12:39:30 -4522.562838c -4.54  -3.00
iter:  10 12:40:26 -4522.544000c -4.63  -3.02
iter:  11 12:41:19 -4522.543172c -5.66  -3.40
iter:  12 12:42:09 -4522.542382c -5.77  -3.49
iter:  13 12:43:07 -4522.543709c -5.54  -3.59
iter:  14 12:43:58 -4522.542709c -6.26  -3.55
iter:  15 12:44:47 -4522.542269c -6.39  -3.74
iter:  16 12:45:30 -4522.541966c -6.75  -4.00
iter:  17 12:46:17 -4522.542238c -6.96  -4.13c
iter:  18 12:47:03 -4522.542126c -7.40c -4.22c

Converged after 18 iterations.

Dipole moment: (-16.440610, -19.169834, -0.166604) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +532.640138
Potential:     -553.813524
External:        +0.000000
XC:            -4500.362680
Entropy (-ST):   -0.774200
Local:           -0.618961
--------------------------
Free energy:   -4522.929226
Extrapolated:  -4522.542126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.22757    1.50811
  0   338      0.30601    1.16645
  0   339      0.45041    0.49650
  0   340      0.54591    0.22549

  1   337      0.19125    1.63024
  1   338      0.22492    1.51789
  1   339      0.27246    1.32366
  1   340      0.32884    1.05378


Fermi level: 0.33961

No gap

Forces in eV/Ang:
  0 Cu    0.06731   -0.00425    0.09259
  1 Cu   -0.00192    0.04637    0.27792
  2 Cu   -0.04374   -0.02548   -0.06634
  3 Cu   -0.00755    0.03437    0.12657
  4 Cu   -0.00661    0.00548   -0.00605
  5 Cu    0.09646    0.01159   -0.05468
  6 Cu   -0.05418    0.07437    0.03492
  7 Cu   -0.03522    0.05970    0.03486
  8 Cu    0.03871    0.03328   -0.05299
  9 Cu    0.02499    0.00573   -0.09659
 10 Cu   -0.06602   -0.00231    0.00053
 11 Cu   -0.03682    0.01195   -0.05129
 12 Cu    0.03973    0.01083   -0.03773
 13 Cu   -0.01869   -0.02213    0.09089
 14 Cu   -0.02970   -0.01841   -0.04120
 15 Cu    0.00187    0.00644    0.00926
 16 Cu   -0.03215   -0.02932    0.05956
 17 Cu    0.02057   -0.03918    0.07805
 18 Cu    0.07535   -0.10403   -0.14943
 19 Cu    0.00238    0.01601    0.07924
 20 Cu   -0.00061    0.02575    0.06548
 21 Cu   -0.21224    0.04224   -0.46182
 22 Cu   -0.02686    0.04588   -0.08782
 23 Cu    0.07989    0.03731   -0.21614
 24 Cu    0.00018   -0.02978   -0.08540
 25 Cu    0.02645   -0.07985    0.09210
 26 Cu    0.00477   -0.00312   -0.05784
 27 Cu   -0.03507    0.02532   -0.02823
 28 Cu   -0.01402   -0.02020    0.01184
 29 Cu   -0.01035    0.02901   -0.05847
 30 Cu   -0.01337   -0.03610    0.00111
 31 Cu   -0.01655    0.07565    0.02333
 32 Cu   -0.06137    0.01984    0.10146
 33 Cu    0.05360   -0.04417    0.02318
 34 Cu   -0.11642    0.09105    0.01296
 35 Cu    0.13019   -0.08967   -0.02793
 36 Cu   -0.02145   -0.03662   -0.11323
 37 Cu    0.02154    0.01239    0.13077
 38 Cu    0.00880   -0.00651   -0.01288
 39 Cu   -0.00246   -0.03358   -0.01758
 40 Cu    0.00922   -0.01735   -0.00552
 41 Cu   -0.00440    0.00415    0.00461
 42 Cu    0.00830   -0.04864    0.05351
 43 Cu    0.01256   -0.01846    0.06774
 44 Cu    0.00670   -0.03663    0.04451
 45 Cu   -0.03395   -0.00711    0.09282
 46 Cu    0.01851    0.06147   -0.11260
 47 Cu    0.13096   -0.08592   -0.13350
 48 Cu    0.02083    0.05118    0.08839
 49 Cu    0.01037    0.04083   -0.03614
 50 Cu   -0.00487    0.02375   -0.02231
 51 Cu    0.04657    0.04223    0.03782
 52 Cu    0.00767    0.00174    0.08262
 53 Cu    0.00124   -0.02829   -0.09392
 54 Cl    0.04348    0.18951    0.08363
 55 Cl   -0.04018   -0.06792   -0.09375
 56 Cl   -0.01132   -0.10791    0.10018
 57 Cl    0.09008    0.07970    0.00839
 58 Cl    0.12345    0.13020   -0.21982
 59 Cl   -0.04816   -0.19385    0.10761
 60 Cl   -0.06674   -0.03168    0.01280
 61 Cl    0.01507   -0.05292   -0.07828
 62 Cl   -0.11167    0.00978   -0.01994
 63 Cl   -0.02654   -0.04929    0.29157
 64 Cl    0.00193    0.06201    0.06257
 65 Cl   -0.01525   -0.06283    0.04676

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.811949   -0.013384   10.207100    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.285021    2.173595    9.659805    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.284247   -0.050338   10.194556    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.590858    2.172034    9.966055    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.891314    2.935372   12.082575    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.557830    0.710969   12.227485    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.458920    3.015947   11.993450    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.272020    0.720720   12.052594    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.505334    1.513194   14.235915    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.805920    3.741950   14.255047    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.922052    1.483460   14.272313    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.218686    3.744671   14.246484    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.885912    0.020138   16.441816    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.219236    2.299868   16.406882    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.283850    0.024448   16.433391    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.588603    2.292188   16.411046    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.886648    3.090354   18.533981    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.579235    0.818045   18.608845    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.534507    3.031084   18.700667    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.226526    0.830091   18.516113    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.513761    1.590762   21.281894    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.752936    3.876934   20.739045    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.922708    1.651122   20.637458    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.288862    3.887628   20.592338    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.495218    4.474635    9.485918    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.922787    4.387739   10.021648    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211324    5.208038   12.163756    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.797534    5.209652   12.147573    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.139972    6.030342   14.217096    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520993    6.012399   14.335311    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.516671    4.523007   16.433927    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900284    4.536691   16.367478    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.235517    5.342940   18.526226    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.765145    5.346251   18.581297    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.191830    6.102668   20.509719    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.536137    6.069743   21.126963    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.467692   -0.062994    9.624829    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.699564    2.108368   10.115551    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.134712    2.958224   12.140828    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.790360    0.699687   12.173721    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.122404    1.499299   14.314612    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.447418    3.748156   14.237304    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509510    0.033091   16.339988    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.804858    2.298836   16.425582    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.138561    3.107591   18.550840    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810652    0.834912   18.519117    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.103744    1.664068   20.642715    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.445790    3.899107   20.704004    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.116749    4.405525   10.044696    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439404    5.239505   12.051110    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751249    6.016683   14.260376    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.112470    4.554022   16.365146    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.440820    5.345077   18.465657    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.715086    6.114794   20.507290    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.553683    1.903767   23.614312    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.328972    3.970989    7.131505    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.040226    3.500052   22.544401    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.812879    2.283423    7.962081    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.375434    5.839364    8.288087    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.442088    0.213590   22.412089    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.141896    3.518010   22.455407    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.854290    2.741262    8.318050    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.423099    5.808474    8.273081    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.683560    0.188015   22.404157    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.567143    4.972598   23.611831    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.529456    1.057938    7.349233    ( 0.0000,  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 12:48:12 -4523.194555  -1.94
iter:   2 12:49:04 -4523.706015  -2.85  -2.34
iter:   3 12:49:58 -4522.959722  -3.38  -2.12
iter:   4 12:50:48 -4522.759920  -4.05  -2.39
iter:   5 12:51:43 -4522.707532c -3.58  -2.58
iter:   6 12:52:34 -4522.692994c -4.27  -2.72
iter:   7 12:53:31 -4522.670993c -5.32  -2.73
iter:   8 12:54:26 -4522.699361c -4.22  -2.84
iter:   9 12:55:17 -4522.652173c -4.54  -2.77
iter:  10 12:56:07 -4522.648517c -5.23  -3.22
iter:  11 12:56:58 -4522.649936c -5.74  -3.33
iter:  12 12:57:48 -4522.645788c -5.25  -3.29
iter:  13 12:58:39 -4522.645623c -6.49  -3.50
iter:  14 12:59:30 -4522.645494c -6.37  -3.71
iter:  15 13:00:20 -4522.646054c -6.47  -3.86
iter:  16 13:01:12 -4522.645596c -6.51  -3.88
iter:  17 13:02:02 -4522.645773c -6.33  -4.07c
iter:  18 13:02:53 -4522.645712c -7.09  -4.23c
iter:  19 13:03:43 -4522.645726c -7.63c -4.27c

Converged after 19 iterations.

Dipole moment: (-15.719275, -17.845540, -0.184733) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +532.296593
Potential:     -553.727468
External:        +0.000000
XC:            -4500.182740
Entropy (-ST):   -0.766998
Local:           -0.648612
--------------------------
Free energy:   -4523.029225
Extrapolated:  -4522.645726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.19695    1.50826
  0   338      0.29148    1.08751
  0   339      0.42696    0.47033
  0   340      0.51578    0.22458

  1   337      0.14569    1.67328
  1   338      0.19569    1.51291
  1   339      0.22173    1.41073
  1   340      0.29551    1.06750


Fermi level: 0.30903

No gap

Forces in eV/Ang:
  0 Cu    0.08384   -0.04520   -0.07376
  1 Cu   -0.11649    0.08283    0.31218
  2 Cu   -0.04927   -0.03248   -0.07237
  3 Cu   -0.03217   -0.00317    0.14454
  4 Cu    0.03431    0.00112   -0.02476
  5 Cu    0.09255    0.01313   -0.01163
  6 Cu   -0.05266    0.02236    0.08040
  7 Cu   -0.03760    0.08785    0.02163
  8 Cu    0.02690    0.01625    0.01111
  9 Cu    0.02933    0.02027   -0.06663
 10 Cu   -0.04835    0.02781   -0.01797
 11 Cu   -0.04431   -0.00743   -0.01471
 12 Cu    0.05144   -0.01574   -0.02284
 13 Cu   -0.03055   -0.03297    0.08095
 14 Cu   -0.04280   -0.04756   -0.00243
 15 Cu   -0.00369   -0.00865   -0.00583
 16 Cu    0.01513   -0.06284   -0.01233
 17 Cu    0.02997   -0.06269    0.03670
 18 Cu    0.05069   -0.07853   -0.36879
 19 Cu   -0.00081    0.05996    0.07148
 20 Cu    0.00411    0.04414    0.05083
 21 Cu    0.13339    0.00844   -0.16904
 22 Cu    0.02570    0.02134   -0.05305
 23 Cu   -0.11531    0.06866    0.00714
 24 Cu    0.04854   -0.08147   -0.06969
 25 Cu    0.03035   -0.04737    0.10092
 26 Cu    0.03908    0.00599   -0.06616
 27 Cu   -0.03424   -0.00579   -0.01711
 28 Cu   -0.01672   -0.00435    0.00846
 29 Cu   -0.01239    0.00987   -0.09368
 30 Cu   -0.02213    0.01617    0.00087
 31 Cu   -0.01149    0.06763    0.06959
 32 Cu    0.00341   -0.00450    0.00238
 33 Cu    0.02999   -0.06700    0.00724
 34 Cu   -0.09631    0.04875    0.03928
 35 Cu    0.02329   -0.09016   -0.01601
 36 Cu    0.01781   -0.06074   -0.11070
 37 Cu    0.15804    0.04715    0.01662
 38 Cu   -0.02079    0.02909    0.01132
 39 Cu   -0.01666   -0.00833    0.05666
 40 Cu    0.00976   -0.01786   -0.02834
 41 Cu    0.00364    0.02710    0.01034
 42 Cu   -0.00022   -0.03573    0.10211
 43 Cu    0.02796   -0.00896    0.03276
 44 Cu   -0.03007   -0.03591    0.01231
 45 Cu   -0.04113    0.02285    0.07171
 46 Cu   -0.01731    0.01118   -0.01115
 47 Cu    0.04322   -0.08144   -0.12327
 48 Cu   -0.05384    0.08914    0.05608
 49 Cu   -0.00240    0.05351    0.01413
 50 Cu    0.00198    0.02008   -0.03697
 51 Cu    0.04259    0.01824    0.07979
 52 Cu   -0.01347   -0.02251   -0.00558
 53 Cu    0.07549    0.02655    0.03498
 54 Cl    0.04107    0.15111    0.11734
 55 Cl   -0.02399   -0.04372   -0.13007
 56 Cl   -0.05640   -0.00148   -0.10663
 57 Cl    0.01952    0.10481    0.03452
 58 Cl    0.13407    0.07856   -0.10697
 59 Cl   -0.00962   -0.07645    0.07559
 60 Cl   -0.06237   -0.00157    0.03146
 61 Cl   -0.02310   -0.05695   -0.13542
 62 Cl   -0.10210    0.03419   -0.05327
 63 Cl   -0.08822   -0.02378    0.09710
 64 Cl    0.00624   -0.04987    0.09460
 65 Cl   -0.00389   -0.10734    0.05641

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.841415   -0.028952   10.211484    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.292965    2.174018    9.738386    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.289650   -0.055488   10.171927    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.602387    2.168270    9.992180    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883463    2.937319   12.106014    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.565112    0.709963   12.222745    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.444999    3.044632   12.002244    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.278487    0.734205   12.071423    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509038    1.523953   14.221737    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.806950    3.741099   14.242317    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.912370    1.480039   14.281355    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.210687    3.749790   14.240492    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.886322    0.024814   16.435747    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.216669    2.298786   16.415728    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.287349    0.024223   16.430405    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.590138    2.299268   16.420138    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.882211    3.087454   18.539520    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583683    0.810040   18.629320    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.544640    2.992044   18.648376    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.219462    0.825122   18.518073    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.514329    1.580641   21.345858    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.753931    3.873274   20.641668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.923881    1.644351   20.658144    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.290288    3.889389   20.551802    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.496363    4.489240    9.413627    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.935566    4.361955   10.032885    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.200767    5.220430   12.157669    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.796141    5.216755   12.154639    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.139861    6.028555   14.216681    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517506    6.013592   14.330814    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.514120    4.513855   16.433642    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898617    4.549373   16.370702    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.230621    5.349038   18.528439    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.771729    5.342296   18.556358    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.167925    6.121532   20.518968    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.551996    6.062364   21.133712    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.458139   -0.065143    9.568125    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.703773    2.108691   10.137901    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.134241    2.955845   12.139833    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.795507    0.691469   12.170243    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.122784    1.497874   14.314694    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.442525    3.747727   14.238348    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511378    0.032069   16.341007    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.808832    2.293070   16.434541    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.146276    3.100076   18.546784    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.816056    0.821383   18.529433    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.097699    1.656700   20.660550    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.448527    3.900711   20.686334    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.115733    4.430057   10.045439    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437659    5.245815   12.039431    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745163    6.023586   14.254223    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.118381    4.562477   16.364227    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.439224    5.347710   18.478860    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.719304    6.125309   20.530962    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.541231    1.966547   23.653652    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.342640    3.958142    7.094984    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.994721    3.447966   22.478268    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.847120    2.339407    7.999696    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.362054    5.875010    8.250635    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.453907    0.172423   22.453317    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.143045    3.485872   22.409239    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.859256    2.738232    8.342145    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.384876    5.791873    8.268096    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.676273    0.160764   22.445628    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.563514    4.988907   23.676904    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.539815    1.069033    7.326775    ( 0.0000,  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 13:05:02 -4523.668370  -1.86
iter:   2 13:05:53 -4523.368740  -2.65  -2.21
iter:   3 13:06:43 -4522.908089  -3.47  -2.20
iter:   4 13:07:31 -4522.888625  -4.19  -2.52
iter:   5 13:08:20 -4522.854041c -3.44  -2.55
iter:   6 13:09:09 -4522.794566c -4.45  -2.61
iter:   7 13:10:01 -4522.777890c -4.32  -2.79
iter:   8 13:10:57 -4522.781849c -4.34  -2.92
iter:   9 13:11:49 -4522.770940c -5.49  -2.94
iter:  10 13:12:45 -4522.766387c -5.01  -3.04
iter:  11 13:13:38 -4522.760751c -5.25  -3.24
iter:  12 13:14:26 -4522.760124c -5.77  -3.42
iter:  13 13:15:16 -4522.760077c -5.74  -3.54
iter:  14 13:16:05 -4522.759723c -5.59  -3.63
iter:  15 13:16:54 -4522.759471c -6.56  -3.96
iter:  16 13:17:51 -4522.759173c -5.95  -4.03c
iter:  17 13:18:46 -4522.759172c -6.91  -4.13c
iter:  18 13:19:45 -4522.759197c -6.77  -4.26c
iter:  19 13:20:40 -4522.759244c -7.52c -4.42c

Converged after 19 iterations.

Dipole moment: (-11.969834, -14.701621, -0.190758) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +531.881245
Potential:     -553.489082
External:        +0.000000
XC:            -4500.116270
Entropy (-ST):   -0.754270
Local:           -0.658002
--------------------------
Free energy:   -4523.136379
Extrapolated:  -4522.759244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.19021    1.51306
  0   338      0.29794    1.02822
  0   339      0.43080    0.43776
  0   340      0.49942    0.24728

  1   337      0.10526    1.75806
  1   338      0.16968    1.58466
  1   339      0.22073    1.39208
  1   340      0.30143    1.01075


Fermi level: 0.30358

No gap

Forces in eV/Ang:
  0 Cu    0.00817   -0.01416   -0.07419
  1 Cu   -0.19686    0.07708    0.25875
  2 Cu   -0.00798   -0.03144   -0.03045
  3 Cu   -0.08294   -0.02969    0.07557
  4 Cu    0.04365    0.02042   -0.02466
  5 Cu    0.05748   -0.00285   -0.03411
  6 Cu    0.03437   -0.06380    0.04468
  7 Cu   -0.05915    0.04290   -0.03775
  8 Cu   -0.00327   -0.01129    0.11443
  9 Cu    0.01673    0.02836    0.02523
 10 Cu   -0.00086    0.04794   -0.01867
 11 Cu   -0.03133   -0.00930    0.05491
 12 Cu    0.02874   -0.03798   -0.00280
 13 Cu   -0.03640   -0.02786   -0.00682
 14 Cu   -0.02712   -0.03961    0.02278
 15 Cu   -0.00746   -0.03808   -0.03146
 16 Cu    0.04466   -0.07801   -0.06917
 17 Cu    0.01915   -0.05445    0.00520
 18 Cu   -0.08347    0.10360   -0.26303
 19 Cu   -0.00539    0.03971    0.06528
 20 Cu   -0.00058    0.06411    0.02301
 21 Cu    0.13269   -0.00638   -0.01613
 22 Cu    0.05397   -0.00323   -0.02810
 23 Cu   -0.01799    0.01743    0.01492
 24 Cu    0.06845   -0.11589   -0.04448
 25 Cu    0.02321    0.05212    0.04682
 26 Cu    0.05972    0.01309   -0.05443
 27 Cu   -0.01731   -0.01373   -0.03127
 28 Cu   -0.01106    0.02783    0.01444
 29 Cu   -0.01407   -0.01765   -0.07226
 30 Cu   -0.01192    0.06698   -0.05661
 31 Cu    0.00247    0.01552    0.06099
 32 Cu    0.05111   -0.03058   -0.03431
 33 Cu    0.00229   -0.03804    0.00510
 34 Cu    0.02244   -0.02536   -0.03573
 35 Cu   -0.07388   -0.07025    0.01344
 36 Cu    0.06020    0.01140   -0.09248
 37 Cu    0.14746    0.05905   -0.01369
 38 Cu   -0.03501    0.06944    0.02795
 39 Cu   -0.01272    0.04030    0.04155
 40 Cu    0.00904   -0.00467   -0.02318
 41 Cu    0.00652    0.05005    0.02993
 42 Cu   -0.00675    0.00611    0.09505
 43 Cu    0.04346   -0.00209   -0.06891
 44 Cu   -0.01597   -0.06889   -0.03354
 45 Cu   -0.01931    0.01024    0.05240
 46 Cu   -0.01123   -0.03478    0.00378
 47 Cu   -0.01785   -0.02232   -0.14560
 48 Cu   -0.08648    0.00041   -0.00497
 49 Cu   -0.01812    0.04932    0.04606
 50 Cu    0.00166   -0.00454   -0.00551
 51 Cu    0.00478   -0.02547    0.06731
 52 Cu   -0.01217   -0.01442   -0.00291
 53 Cu    0.01945    0.00366   -0.00026
 54 Cl    0.02586    0.09130    0.16413
 55 Cl   -0.00462    0.00538   -0.18935
 56 Cl   -0.00613    0.10273   -0.08634
 57 Cl    0.03276    0.07451    0.17882
 58 Cl    0.08780   -0.02720   -0.08657
 59 Cl    0.01623    0.01517    0.06631
 60 Cl   -0.08847    0.04251    0.14438
 61 Cl    0.01602   -0.01785   -0.12643
 62 Cl   -0.01595    0.01468   -0.06492
 63 Cl   -0.08220   -0.00449    0.01860
 64 Cl    0.00183   -0.18584    0.10749
 65 Cl    0.00261   -0.08913    0.00237

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.867066   -0.043354   10.214117    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.280637    2.180642    9.829597    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.293023   -0.063296   10.152409    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.599186    2.162650   10.021797    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.880767    2.941602   12.122720    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.578848    0.709353   12.214772    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.437994    3.060768   12.012683    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.277210    0.750165   12.080534    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511691    1.531847   14.224746    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.809994    3.743518   14.234085    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.904231    1.483050   14.287301    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.199704    3.753032   14.242156    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890134    0.024332   16.430996    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.209408    2.294735   16.422239    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.286715    0.020083   16.430814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.590331    2.299792   16.424137    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.881804    3.076187   18.534928    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.589120    0.795177   18.650603    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.540388    2.975281   18.575879    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.212747    0.825900   18.529551    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.514546    1.583140   21.417068    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.758252    3.871320   20.553149    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.932725    1.638329   20.675283    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.300302    3.892235   20.512757    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.505865    4.485807    9.335398    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.951034    4.346558   10.046288    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.199315    5.231303   12.145660    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.792814    5.220712   12.155980    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.138422    6.030828   14.217339    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512533    6.012099   14.318889    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510664    4.514406   16.424840    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897740    4.562207   16.379628    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.232229    5.351376   18.529262    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.776908    5.335671   18.537554    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.152216    6.134550   20.513693    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.556823    6.048193   21.152656    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.457168   -0.063335    9.495842    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.720959    2.114406   10.157762    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130980    2.962048   12.143504    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.798353    0.689057   12.170235    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124209    1.496184   14.313040    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439317    3.754049   14.242348    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.512163    0.032681   16.352966    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817949    2.288034   16.432901    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.153496    3.084673   18.537849    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.818041    0.811744   18.545966    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.090226    1.646890   20.675977    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.451050    3.899073   20.651222    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.103734    4.450314   10.042821    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.434266    5.258815   12.031767    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.739992    6.028140   14.248407    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123330    4.566652   16.370851    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436255    5.348246   18.491460    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.723142    6.133515   20.543728    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.533019    2.036305   23.718101    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.354755    3.946739    7.029506    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.952727    3.405204   22.410678    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.886572    2.407797    8.061780    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.357635    5.909301    8.204629    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.468187    0.130345   22.497883    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.132905    3.459177   22.386609    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.867755    2.737466    8.351552    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.357406    5.775568    8.258841    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.655612    0.132053   22.485883    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.560421    4.973794   23.756846    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.546933    1.072128    7.303318    ( 0.0000,  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 13:22:00 -4524.856090  -1.78
iter:   2 13:22:57 -4523.731410  -2.39  -2.10
iter:   3 13:23:47 -4523.029780  -3.37  -2.13
iter:   4 13:24:38 -4522.985749  -4.23  -2.51
iter:   5 13:25:37 -4522.906828c -3.69  -2.56
iter:   6 13:26:41 -4523.085169c -3.85  -2.72
iter:   7 13:27:39 -4522.881480c -3.87  -2.47
iter:   8 13:28:34 -4522.952062c -4.45  -2.95
iter:   9 13:29:23 -4522.903371c -5.01  -2.67
iter:  10 13:30:15 -4522.871382c -4.85  -2.85
iter:  11 13:31:05 -4522.881704c -4.98  -3.18
iter:  12 13:31:57 -4522.871134c -5.40  -3.04
iter:  13 13:32:48 -4522.863779c -5.48  -3.22
iter:  14 13:33:39 -4522.864547c -6.45  -3.53
iter:  15 13:34:29 -4522.862632c -5.25  -3.49
iter:  16 13:35:20 -4522.862551c -6.25  -3.97
iter:  17 13:36:11 -4522.862430c -6.02  -3.94
iter:  18 13:37:02 -4522.862392c -7.06  -4.08c
iter:  19 13:38:02 -4522.862259c -7.51c -4.24c

Converged after 19 iterations.

Dipole moment: (-7.912039, -10.429922, -0.185078) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +531.048862
Potential:     -553.025951
External:        +0.000000
XC:            -4499.856493
Entropy (-ST):   -0.738747
Local:           -0.659304
--------------------------
Free energy:   -4523.231632
Extrapolated:  -4522.862259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.18227    1.52137
  0   338      0.30214    0.97887
  0   339      0.42879    0.42539
  0   340      0.48185    0.27424

  1   337      0.04095    1.85776
  1   338      0.13494    1.67228
  1   339      0.21900    1.37531
  1   340      0.31262    0.92659


Fermi level: 0.29791

No gap

Forces in eV/Ang:
  0 Cu   -0.05042   -0.02519   -0.18696
  1 Cu   -0.05596   -0.00042    0.23300
  2 Cu    0.02603   -0.03501   -0.00567
  3 Cu   -0.11331   -0.02453    0.00961
  4 Cu    0.01414    0.06136    0.00830
  5 Cu   -0.02333    0.00256   -0.02369
  6 Cu    0.10733   -0.10713    0.05603
  7 Cu   -0.02896   -0.02729   -0.00842
  8 Cu   -0.02757   -0.03519    0.13291
  9 Cu   -0.00796    0.03107    0.09399
 10 Cu    0.02857    0.03407   -0.02018
 11 Cu    0.00767    0.00243    0.07135
 12 Cu   -0.01198   -0.03812    0.00888
 13 Cu   -0.02622   -0.01791   -0.10578
 14 Cu    0.00649   -0.00661    0.02543
 15 Cu   -0.00107   -0.06073   -0.05621
 16 Cu    0.03792   -0.05840   -0.08243
 17 Cu    0.00189   -0.02704   -0.02270
 18 Cu   -0.10483    0.21557   -0.06974
 19 Cu    0.00299    0.01551    0.00750
 20 Cu   -0.01486    0.05133    0.03612
 21 Cu    0.08161   -0.04627    0.13119
 22 Cu    0.05655   -0.01488    0.02141
 23 Cu   -0.07527   -0.10074    0.19371
 24 Cu    0.05879   -0.11318   -0.05294
 25 Cu   -0.03215    0.14826   -0.02073
 26 Cu    0.04610   -0.00008    0.00362
 27 Cu    0.01498   -0.01404   -0.02216
 28 Cu   -0.00826    0.05268    0.02265
 29 Cu   -0.00535   -0.00892   -0.03272
 30 Cu    0.00510    0.07718   -0.10260
 31 Cu   -0.00167   -0.04425    0.03170
 32 Cu    0.04247   -0.02193   -0.07540
 33 Cu   -0.01164    0.02069   -0.05220
 34 Cu    0.05650   -0.03258    0.07455
 35 Cu   -0.09456   -0.02100    0.03468
 36 Cu    0.02599    0.12899   -0.04540
 37 Cu    0.02627    0.04420   -0.08741
 38 Cu   -0.00785    0.07758    0.04791
 39 Cu    0.00108    0.07102    0.02456
 40 Cu    0.01770    0.00408   -0.02891
 41 Cu   -0.00002    0.04744    0.04125
 42 Cu   -0.01094    0.02487    0.06452
 43 Cu    0.03060   -0.00437   -0.12975
 44 Cu   -0.00639   -0.09570   -0.08481
 45 Cu   -0.01168    0.04301   -0.01124
 46 Cu    0.01650   -0.08325   -0.00848
 47 Cu   -0.01499   -0.01372   -0.05850
 48 Cu   -0.05220   -0.05659   -0.04141
 49 Cu   -0.02343    0.02455    0.04066
 50 Cu   -0.00001   -0.01376    0.03278
 51 Cu   -0.01707   -0.04915    0.02440
 52 Cu    0.01342   -0.01838   -0.04901
 53 Cu   -0.00894   -0.02833    0.02418
 54 Cl    0.00055    0.04604    0.18690
 55 Cl    0.02181    0.03341   -0.20351
 56 Cl    0.04094    0.20886   -0.03973
 57 Cl    0.03580    0.01634    0.23450
 58 Cl   -0.01613   -0.09697    0.01298
 59 Cl    0.03251    0.04979   -0.03778
 60 Cl   -0.03387    0.10888    0.00311
 61 Cl    0.00613    0.01401   -0.10335
 62 Cl    0.11985   -0.01953   -0.08894
 63 Cl   -0.05163    0.00127   -0.01765
 64 Cl    0.00207   -0.27727    0.09664
 65 Cl   -0.00008    0.00221   -0.07166

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.884035   -0.060502   10.184376    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.266703    2.182904    9.957081    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.297832   -0.080264   10.132043    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.578821    2.153851   10.051498    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.879690    2.954794   12.138740    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.592950    0.710396   12.200272    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.446285    3.062841   12.029250    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.269780    0.763938   12.094924    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512922    1.536378   14.244130    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.813375    3.750605   14.231921    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897079    1.490745   14.291666    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.190210    3.756419   14.248794    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893707    0.018809   16.426196    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198494    2.287004   16.420323    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.284983    0.014794   16.432109    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.589902    2.291631   16.421121    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.882582    3.058707   18.521175    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594054    0.772675   18.668465    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.525223    2.986438   18.496998    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207946    0.830140   18.548151    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.511806    1.601881   21.498832    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.766330    3.867220   20.475844    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.943066    1.633758   20.686013    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.296353    3.885442   20.501295    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.522853    4.459344    9.246006    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.959345    4.350447   10.058723    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.205658    5.237891   12.131043    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.789723    5.223997   12.149020    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.135113    6.039231   14.222976    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.506955    6.011560   14.298032    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507602    4.522434   16.400789    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895705    4.570975   16.392444    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.234557    5.352264   18.522039    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.783790    5.330304   18.510889    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.141763    6.148354   20.528982    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.554393    6.018715   21.172001    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.455925   -0.036575    9.420684    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.741701    2.121774   10.163708    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.129858    2.975714   12.153056    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.802108    0.694354   12.173107    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128764    1.494359   14.306530    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436485    3.766249   14.252159    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511865    0.033880   16.378076    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.830378    2.281939   16.418904    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.159466    3.055975   18.520468    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.814287    0.812398   18.566381    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.089820    1.629428   20.682282    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.458924    3.896412   20.609510    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.090302    4.463528   10.042778    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.428727    5.277496   12.029966    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.735474    6.031744   14.246364    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128234    4.564801   16.381910    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.435113    5.346770   18.501174    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.725199    6.141047   20.556631    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.522531    2.116772   23.815125    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.375949    3.933044    6.930124    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.923327    3.379945   22.349487    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.922239    2.487784    8.145076    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.360958    5.937189    8.162002    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.480721    0.088497   22.530852    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.121627    3.438609   22.366552    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.867935    2.748945    8.338212    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.357118    5.758997    8.238947    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.625839    0.103508   22.529044    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.562863    4.922540   23.858119    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.541761    1.067517    7.264577    ( 0.0000,  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 13:39:33 -4526.386959  -1.65
iter:   2 13:40:33 -4524.238906  -2.17  -2.00
iter:   3 13:41:24 -4523.180663  -3.24  -2.09
iter:   4 13:42:13 -4523.156424  -4.03  -2.47
iter:   5 13:43:03 -4523.061833c -4.23  -2.47
iter:   6 13:43:51 -4523.128318c -3.81  -2.61
iter:   7 13:44:41 -4523.148030c -3.57  -2.57
iter:   8 13:45:33 -4523.050461c -4.87  -2.53
iter:   9 13:46:22 -4522.987456c -4.63  -2.70
iter:  10 13:47:18 -4523.034781c -4.57  -3.09
iter:  11 13:48:13 -4522.985210c -4.91  -2.82
iter:  12 13:49:02 -4522.984048c -5.51  -3.34
iter:  13 13:49:51 -4522.983720c -5.76  -3.42
iter:  14 13:50:41 -4522.982909c -5.62  -3.59
iter:  15 13:51:30 -4522.982585c -6.62  -3.81
iter:  16 13:52:19 -4522.982672c -7.02  -3.85
iter:  17 13:53:08 -4522.982745c -6.35  -3.91
iter:  18 13:53:58 -4522.982833c -7.25  -4.02c
iter:  19 13:54:47 -4522.982677c -6.97  -4.04c
iter:  20 13:55:40 -4522.982780c -6.88  -4.14c
iter:  21 13:56:32 -4522.982722c -7.31  -4.49c
iter:  22 13:57:17 -4522.982774c -8.09c -4.65c

Converged after 22 iterations.

Dipole moment: (-5.428333, -5.546687, -0.134419) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +529.468300
Potential:     -551.971956
External:        +0.000000
XC:            -4499.460906
Entropy (-ST):   -0.717567
Local:           -0.659429
--------------------------
Free energy:   -4523.341557
Extrapolated:  -4522.982774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.18912    1.50848
  0   338      0.31585    0.92715
  0   339      0.43270    0.42348
  0   340      0.47058    0.31069

  1   337     -0.02129    1.92356
  1   338      0.09834    1.76766
  1   339      0.22698    1.35520
  1   340      0.33102    0.85229


Fermi level: 0.30126

No gap

Forces in eV/Ang:
  0 Cu   -0.11180    0.02953   -0.05013
  1 Cu   -0.01600   -0.00578    0.00707
  2 Cu    0.02297   -0.01430    0.00604
  3 Cu   -0.07906    0.02470   -0.07101
  4 Cu   -0.02650    0.09701    0.05401
  5 Cu   -0.07314   -0.00157   -0.02629
  6 Cu    0.15846   -0.09174    0.13936
  7 Cu   -0.03062   -0.14584    0.04095
  8 Cu   -0.02854   -0.05953    0.07678
  9 Cu   -0.02114    0.02653    0.11383
 10 Cu    0.03455    0.00222   -0.03507
 11 Cu    0.04175    0.02237    0.04300
 12 Cu   -0.04367   -0.00689   -0.00002
 13 Cu   -0.00246   -0.00893   -0.16754
 14 Cu    0.02769    0.03768    0.00266
 15 Cu    0.01035   -0.06484   -0.07376
 16 Cu    0.02534   -0.01673   -0.05469
 17 Cu   -0.00834    0.01953   -0.03666
 18 Cu   -0.06489    0.24638    0.17499
 19 Cu    0.02513   -0.01736   -0.05674
 20 Cu    0.00934    0.01309    0.08354
 21 Cu   -0.02552   -0.10320    0.21812
 22 Cu    0.02613   -0.04639    0.03351
 23 Cu    0.02286   -0.13937    0.07689
 24 Cu    0.00658   -0.08362   -0.09040
 25 Cu   -0.08510    0.16442   -0.10061
 26 Cu   -0.00071   -0.02029    0.09210
 27 Cu    0.05766    0.02070   -0.01075
 28 Cu   -0.00177    0.04259    0.03005
 29 Cu    0.00571    0.02417    0.01511
 30 Cu    0.01571    0.05694   -0.10400
 31 Cu   -0.00483   -0.09228   -0.02327
 32 Cu    0.01238   -0.04864   -0.00152
 33 Cu    0.01239    0.07359   -0.03601
 34 Cu    0.11510   -0.09837   -0.01696
 35 Cu   -0.10492    0.08241    0.01581
 36 Cu    0.03017    0.13256   -0.02700
 37 Cu   -0.05032    0.03194   -0.12862
 38 Cu    0.01198    0.06026    0.04872
 39 Cu    0.01625    0.07806   -0.01433
 40 Cu    0.01525    0.01173   -0.02821
 41 Cu   -0.00958    0.03002    0.03721
 42 Cu   -0.00917    0.02661    0.00093
 43 Cu   -0.01226   -0.00453   -0.12537
 44 Cu    0.00211   -0.06695   -0.10913
 45 Cu   -0.01576    0.06919   -0.09551
 46 Cu    0.02810   -0.10867   -0.00170
 47 Cu   -0.06769   -0.02267    0.01420
 48 Cu    0.00500   -0.08772   -0.07408
 49 Cu   -0.00700   -0.00622    0.03036
 50 Cu   -0.00115   -0.00835    0.06182
 51 Cu   -0.02531   -0.05370   -0.03816
 52 Cu    0.00514   -0.00297   -0.04100
 53 Cu   -0.02136   -0.04858    0.03113
 54 Cl   -0.00884    0.07783    0.09750
 55 Cl    0.02035    0.05906   -0.12668
 56 Cl    0.05786    0.20846    0.07996
 57 Cl    0.10528   -0.07232    0.23442
 58 Cl   -0.10724   -0.17700    0.01549
 59 Cl   -0.00217    0.11389    0.00794
 60 Cl   -0.03727    0.08502    0.07339
 61 Cl   -0.00933   -0.00787   -0.04803
 62 Cl    0.17596    0.07098   -0.04225
 63 Cl   -0.01474   -0.00012   -0.06449
 64 Cl   -0.01167   -0.35837    0.10744
 65 Cl    0.02303    0.04774   -0.12782

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.878246   -0.065318   10.167428    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.246640    2.189072   10.031207    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.295931   -0.093751   10.126927    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.547261    2.153874   10.065253    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.880446    2.973457   12.143495    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.600500    0.713479   12.192143    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.468996    3.046574   12.058907    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.257470    0.757408   12.101995    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512142    1.530145   14.269460    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815457    3.759619   14.239077    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895224    1.498927   14.285679    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.187828    3.758386   14.256282    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895472    0.012436   16.424460    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.189045    2.278788   16.405224    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.281154    0.012825   16.434620    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.589818    2.274916   16.407147    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.885910    3.041880   18.503542    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.596746    0.756619   18.678810    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510060    3.030277   18.456305    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.210615    0.840939   18.560982    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.511459    1.626499   21.572388    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.769037    3.856897   20.462809    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.955276    1.631219   20.687733    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.293876    3.871651   20.505899    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.538119    4.417953    9.173354    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.954764    4.373791   10.058248    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.216812    5.232519   12.129486    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.792030    5.224275   12.138640    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131363    6.049634   14.229064    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.503992    6.014969   14.280317    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506152    4.538388   16.373143    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893371    4.568301   16.401065    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.238341    5.345844   18.521713    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.788961    5.332658   18.502446    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.149108    6.143897   20.522263    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.538509    6.003750   21.204372    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.463200   -0.008242    9.354617    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.758530    2.132067   10.151060    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.131017    2.994282   12.166753    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.802403    0.707572   12.178436    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.133855    1.493194   14.297744    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.435786    3.780444   14.261515    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509896    0.035170   16.402501    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.837134    2.279343   16.396867    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.159925    3.029842   18.498414    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802451    0.831851   18.572146    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.091844    1.612257   20.678810    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.461477    3.882747   20.578213    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.077917    4.461903   10.036304    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.425675    5.293387   12.030574    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.734552    6.032323   14.249891    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.129951    4.557113   16.390394    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.433624    5.342636   18.495543    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.727724    6.138225   20.552483    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.519667    2.174496   23.912541    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.390661    3.931613    6.826556    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.916471    3.380579   22.329718    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.955900    2.545719    8.222794    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.357912    5.945085    8.135566    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.490490    0.064861   22.548490    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.104203    3.433608   22.377220    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.862696    2.761136    8.310902    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.393369    5.766215    8.224931    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.588562    0.082717   22.546656    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.563052    4.832676   23.955717    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.541824    1.055005    7.215555    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:58:36 -4526.841021  -1.77
iter:   2 13:59:37 -4525.778926  -2.08  -1.97
iter:   3 14:00:32 -4523.689520  -3.01  -1.95
iter:   4 14:01:27 -4523.353395  -3.53  -2.27
iter:   5 14:02:18 -4523.235082  -4.52  -2.44
iter:   6 14:03:09 -4523.294761c -3.80  -2.57
iter:   7 14:03:59 -4523.280366c -3.52  -2.56
iter:   8 14:04:49 -4523.160266c -4.91  -2.53
iter:   9 14:05:39 -4523.133961c -4.53  -2.76
iter:  10 14:06:39 -4523.157351c -4.38  -3.02
iter:  11 14:07:29 -4523.146636c -5.65  -2.91
iter:  12 14:08:19 -4523.134173c -5.47  -2.98
iter:  13 14:09:10 -4523.125137c -5.46  -3.16
iter:  14 14:09:59 -4523.122755c -5.68  -3.45
iter:  15 14:10:50 -4523.119445c -5.48  -3.66
iter:  16 14:11:39 -4523.120279c -6.42  -3.59
iter:  17 14:12:29 -4523.120336c -7.24  -3.97
iter:  18 14:13:19 -4523.119864c -6.58  -4.05c
iter:  19 14:14:09 -4523.120528c -6.91  -4.04c
iter:  20 14:15:00 -4523.120551c -7.94c -4.50c

Converged after 20 iterations.

Dipole moment: (-5.632035, -2.560833, -0.012783) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +528.346992
Potential:     -551.332916
External:        +0.000000
XC:            -4499.119049
Entropy (-ST):   -0.701530
Local:           -0.664813
--------------------------
Free energy:   -4523.471316
Extrapolated:  -4523.120551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.22503    1.46079
  0   338      0.34906    0.87874
  0   339      0.44880    0.44849
  0   340      0.48711    0.32927

  1   337     -0.01673    1.93629
  1   338      0.08374    1.83509
  1   339      0.24882    1.36216
  1   340      0.36203    0.81546


Fermi level: 0.32469

No gap

Forces in eV/Ang:
  0 Cu   -0.07815    0.01666   -0.05928
  1 Cu    0.18533   -0.03699   -0.00170
  2 Cu    0.03340    0.03122    0.07259
  3 Cu   -0.01036    0.04762   -0.06662
  4 Cu   -0.05445    0.08519    0.09032
  5 Cu   -0.11411    0.00661   -0.03576
  6 Cu    0.12215   -0.06970    0.12762
  7 Cu    0.00434   -0.14563    0.10273
  8 Cu   -0.01831   -0.05031   -0.02950
  9 Cu   -0.02061    0.01328    0.07962
 10 Cu    0.02446   -0.02176   -0.04187
 11 Cu    0.05080    0.02506    0.00017
 12 Cu   -0.05337    0.02516   -0.01024
 13 Cu    0.04670    0.01960   -0.11478
 14 Cu    0.03240    0.04566   -0.00205
 15 Cu    0.01473   -0.02872   -0.04701
 16 Cu   -0.01661    0.02714   -0.00255
 17 Cu   -0.01580    0.05109   -0.05351
 18 Cu    0.01484    0.10606    0.23956
 19 Cu    0.04018   -0.02045   -0.11480
 20 Cu    0.01331   -0.01073    0.06706
 21 Cu   -0.10865   -0.09254    0.09047
 22 Cu    0.00347   -0.08044    0.06545
 23 Cu    0.02454   -0.14683    0.04951
 24 Cu   -0.04150   -0.03356   -0.15427
 25 Cu   -0.11027    0.12567   -0.08855
 26 Cu   -0.04479   -0.00529    0.10018
 27 Cu    0.05976    0.03737    0.02156
 28 Cu    0.00704    0.00071    0.03963
 29 Cu    0.02034    0.05060    0.04539
 30 Cu    0.01516    0.01199   -0.03266
 31 Cu    0.00227   -0.09086   -0.06088
 32 Cu   -0.04159   -0.00415    0.01657
 33 Cu    0.03057    0.04887   -0.01529
 34 Cu    0.05619   -0.06841    0.06873
 35 Cu   -0.02768    0.12113   -0.07027
 36 Cu   -0.02994    0.11340   -0.00813
 37 Cu   -0.18099    0.00136   -0.04335
 38 Cu    0.02707    0.01189    0.00193
 39 Cu    0.03489    0.04451   -0.06823
 40 Cu    0.00199    0.02402   -0.02599
 41 Cu   -0.01150   -0.00375    0.01509
 42 Cu   -0.00449    0.00389   -0.07262
 43 Cu   -0.07109    0.01262   -0.03761
 44 Cu   -0.00199    0.00921   -0.04133
 45 Cu   -0.00838    0.01619   -0.11205
 46 Cu    0.02713   -0.07680    0.02020
 47 Cu   -0.06007   -0.02578    0.05340
 48 Cu    0.04992   -0.01360   -0.06535
 49 Cu    0.01884   -0.03484    0.00184
 50 Cu   -0.00449    0.00922    0.06097
 51 Cu   -0.02528   -0.02945   -0.08186
 52 Cu    0.02960    0.00157   -0.00207
 53 Cu   -0.03865   -0.05777   -0.00516
 54 Cl   -0.00845    0.12797    0.07418
 55 Cl   -0.01230    0.03712   -0.05513
 56 Cl    0.03660    0.13974    0.14628
 57 Cl    0.07832   -0.12531    0.05845
 58 Cl   -0.13370   -0.15136    0.05663
 59 Cl   -0.05772    0.09752    0.00790
 60 Cl    0.01973    0.06018    0.00534
 61 Cl    0.06035   -0.03973   -0.03970
 62 Cl    0.18276    0.08458   -0.09584
 63 Cl    0.06511    0.01071    0.03071
 64 Cl   -0.01729   -0.34698    0.11136
 65 Cl   -0.01204    0.12102   -0.15391

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.872541   -0.070064   10.150729    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.226872    2.195149   10.104244    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.294058   -0.107041   10.121886    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.516165    2.153897   10.078805    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881191    2.991846   12.148180    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.607939    0.716516   12.184134    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.491373    3.030546   12.088128    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.245340    0.750973   12.108963    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511375    1.524004   14.294418    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817509    3.768500   14.246128    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893396    1.506988   14.279780    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.185482    3.760323   14.263659    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897211    0.006156   16.422750    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.179736    2.270693   16.390347    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277381    0.010886   16.437094    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.589734    2.258446   16.393379    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889189    3.025301   18.486169    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.599399    0.740798   18.689002    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.495119    3.073471   18.416210    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.213245    0.851579   18.573625    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.511118    1.650755   21.644862    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.771704    3.846726   20.449965    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.967307    1.628718   20.689427    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.291436    3.858063   20.510436    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.553160    4.377170    9.101769    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.950250    4.396792   10.057780    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.227802    5.227225   12.127953    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.794303    5.224548   12.128411    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127668    6.059884   14.235062    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.501073    6.018328   14.262862    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504723    4.554108   16.345905    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891073    4.565666   16.409560    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.242070    5.339518   18.521391    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.794055    5.334978   18.494127    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.156346    6.139505   20.515643    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.522858    5.989005   21.236266    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.470369    0.019673    9.289521    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.775112    2.142210   10.138599    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132159    3.012577   12.180249    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.802692    0.720596   12.183686    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.138872    1.492046   14.289086    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.435096    3.794431   14.270733    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507957    0.036441   16.426567    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.843789    2.276785   16.375153    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.160377    3.004094   18.476684    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.790789    0.851019   18.577827    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.093839    1.595338   20.675389    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.463992    3.869283   20.547376    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.065713    4.460303   10.029925    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.422669    5.309044   12.031172    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.733644    6.032893   14.253367    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.131643    4.549538   16.398754    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432158    5.338563   18.489994    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.730211    6.135444   20.548395    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.516846    2.231372   24.008525    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.405157    3.930203    6.724510    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.909717    3.381203   22.310240    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.989067    2.602802    8.299370    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.354911    5.952864    8.109518    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.500116    0.041573   22.565869    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.087035    3.428680   22.387732    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.857535    2.773148    8.283993    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.429086    5.773327    8.211122    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.551833    0.062231   22.564009    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.563238    4.744134   24.051880    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.541887    1.042678    7.167253    ( 0.0000,  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 14:16:26 -4526.201382  -1.79
iter:   2 14:17:17 -4525.474342  -2.13  -1.98
iter:   3 14:18:07 -4523.532992  -3.07  -2.00
iter:   4 14:18:56 -4523.709576  -3.46  -2.37
iter:   5 14:19:45 -4523.510900c -4.86  -2.35
iter:   6 14:20:38 -4523.570511c -3.89  -2.43
iter:   7 14:21:31 -4524.457846  -2.98  -2.41
iter:   8 14:22:21 -4523.292164  -4.04  -2.14
iter:   9 14:23:19 -4523.228477  -4.05  -2.55
iter:  10 14:24:16 -4523.193465c -5.15  -2.68
iter:  11 14:25:10 -4523.171429c -4.07  -2.80
iter:  12 14:26:04 -4523.172558c -4.70  -3.07
iter:  13 14:26:53 -4523.175989c -4.78  -2.88
iter:  14 14:27:43 -4523.183226c -5.30  -3.07
iter:  15 14:28:33 -4523.159367c -5.05  -3.05
iter:  16 14:29:23 -4523.166847c -5.94  -3.60
iter:  17 14:30:14 -4523.156313c -5.49  -3.36
iter:  18 14:31:05 -4523.160572c -6.09  -3.55
iter:  19 14:31:57 -4523.158468c -6.38  -3.77
iter:  20 14:32:46 -4523.158740c -6.48  -4.08c
iter:  21 14:33:33 -4523.157982c -6.99  -4.16c
iter:  22 14:34:22 -4523.158750c -7.54c -4.27c

Converged after 22 iterations.

Dipole moment: (-5.589929, 0.583202, 0.173556) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +529.486691
Potential:     -552.483037
External:        +0.000000
XC:            -4499.151216
Entropy (-ST):   -0.689104
Local:           -0.666635
--------------------------
Free energy:   -4523.503302
Extrapolated:  -4523.158750

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.29025    1.40200
  0   338      0.41337    0.81270
  0   339      0.48960    0.48413
  0   340      0.53086    0.34902

  1   337      0.01975    1.94454
  1   338      0.09836    1.88218
  1   339      0.29277    1.39138
  1   340      0.41550    0.80243


Fermi level: 0.37546

No gap

Forces in eV/Ang:
  0 Cu   -0.04479    0.00900   -0.06735
  1 Cu    0.39155   -0.07354   -0.05650
  2 Cu    0.04211    0.09031    0.14142
  3 Cu    0.08078    0.06119   -0.07325
  4 Cu   -0.09827    0.08300    0.15244
  5 Cu   -0.15463    0.01132   -0.04309
  6 Cu    0.07900   -0.04164    0.11645
  7 Cu    0.04294   -0.15709    0.18294
  8 Cu   -0.00789   -0.04884   -0.14048
  9 Cu   -0.01509    0.00382    0.04797
 10 Cu    0.01437   -0.04632   -0.04925
 11 Cu    0.05620    0.02973   -0.04434
 12 Cu   -0.06229    0.05919   -0.01771
 13 Cu    0.09145    0.04424   -0.05297
 14 Cu    0.03371    0.05489   -0.00356
 15 Cu    0.01825    0.00861   -0.01846
 16 Cu   -0.05982    0.07142    0.04925
 17 Cu   -0.02299    0.08299   -0.06611
 18 Cu    0.10183   -0.05541    0.31359
 19 Cu    0.05663   -0.03010   -0.17125
 20 Cu    0.01523   -0.03125    0.00346
 21 Cu   -0.20195   -0.07863   -0.04421
 22 Cu   -0.02123   -0.11491    0.08565
 23 Cu    0.03717   -0.14828    0.01175
 24 Cu   -0.07904    0.00852   -0.22047
 25 Cu   -0.13978    0.10720   -0.04895
 26 Cu   -0.08965    0.00910    0.11156
 27 Cu    0.06053    0.05356    0.05533
 28 Cu    0.01811   -0.04347    0.05120
 29 Cu    0.03443    0.07794    0.07877
 30 Cu    0.01512   -0.02413    0.04248
 31 Cu    0.01244   -0.08751   -0.09901
 32 Cu   -0.10015    0.05209    0.03691
 33 Cu    0.05088    0.02779    0.00766
 34 Cu    0.00549   -0.04730    0.13879
 35 Cu    0.04106    0.16291   -0.18394
 36 Cu   -0.08191    0.08643    0.03407
 37 Cu   -0.31987   -0.03476    0.04813
 38 Cu    0.04520   -0.03495   -0.04210
 39 Cu    0.05426    0.00462   -0.11761
 40 Cu   -0.01225    0.03353   -0.02184
 41 Cu   -0.01307   -0.03739   -0.00282
 42 Cu    0.00090   -0.01303   -0.14552
 43 Cu   -0.12349    0.02735    0.06160
 44 Cu   -0.00423    0.08824    0.02592
 45 Cu   -0.00434   -0.04000   -0.12652
 46 Cu    0.02898   -0.04643    0.02813
 47 Cu   -0.05447   -0.02183    0.08049
 48 Cu    0.08689    0.05554   -0.05888
 49 Cu    0.04777   -0.06635   -0.01653
 50 Cu   -0.00619    0.02724    0.06149
 51 Cu   -0.02799   -0.00516   -0.12461
 52 Cu    0.05259    0.00974    0.04005
 53 Cu   -0.05401   -0.07150   -0.04841
 54 Cl   -0.00007    0.21731    0.07667
 55 Cl   -0.04470    0.03033    0.02516
 56 Cl    0.00351    0.06202    0.27072
 57 Cl    0.01500   -0.19185   -0.21441
 58 Cl   -0.16503   -0.12743    0.10906
 59 Cl   -0.09094    0.08909    0.01162
 60 Cl    0.09078    0.02477   -0.01991
 61 Cl    0.13426   -0.06688   -0.04489
 62 Cl    0.19677    0.10398   -0.15602
 63 Cl    0.11277    0.03423    0.12978
 64 Cl   -0.01912   -0.39127    0.16135
 65 Cl   -0.04404    0.19078   -0.18844

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.862688   -0.070814   10.125698    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.245329    2.193591   10.139922    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.298803   -0.106450   10.129193    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.511310    2.157361   10.075736    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.873882    3.008600   12.164192    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.596227    0.717763   12.172684    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.511894    3.017267   12.111865    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.241204    0.733103   12.131816    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509932    1.516274   14.295300    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.816964    3.773531   14.255798    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894792    1.506985   14.273047    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.190622    3.763990   14.264342    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891551    0.007765   16.419702    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.184679    2.270823   16.377715    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279489    0.014385   16.437598    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.591215    2.251910   16.385377    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.886857    3.024041   18.482139    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.598372    0.741934   18.681260    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.495043    3.089769   18.429270    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.219803    0.851621   18.563836    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.512158    1.658299   21.658787    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.765132    3.833833   20.447435    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.967539    1.616001   20.692114    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.287926    3.839399   20.518212    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.552898    4.359025    9.064295    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.932341    4.419581   10.053467    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.224867    5.226604   12.136703    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.801046    5.231010   12.127018    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127879    6.060849   14.244537    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.503148    6.026740   14.261071    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505703    4.559340   16.336639    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891509    4.554732   16.404823    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.235282    5.339807   18.520509    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.802192    5.337585   18.488179    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.163013    6.131702   20.535910    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.516886    5.991803   21.217848    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.467016    0.043534    9.282292    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.757733    2.143947   10.132552    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.136001    3.017904   12.181387    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.808754    0.728117   12.175888    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.139978    1.495040   14.281976    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.433481    3.797175   14.276266    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507207    0.036016   16.425014    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.835307    2.278042   16.369889    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.158831    3.000012   18.470392    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.785784    0.854433   18.568880    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.100834    1.581738   20.675016    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.456326    3.865697   20.542962    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.070096    4.462090   10.025375    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.425143    5.308633   12.035895    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.732893    6.035833   14.261666    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.129556    4.543852   16.391524    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436223    5.338653   18.493287    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.725662    6.129978   20.549471    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.514979    2.270957   24.045108    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.408577    3.933634    6.694313    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.914147    3.401666   22.332620    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.993702    2.596775    8.305888    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.345545    5.932163    8.112135    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.491292    0.054038   22.572966    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.088856    3.432820   22.400504    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.862946    2.771415    8.261007    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.460536    5.790591    8.187422    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.551846    0.063793   22.579535    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.563787    4.671746   24.093414    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.537007    1.046533    7.133648    ( 0.0000,  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 14:35:38 -4524.883446  -2.16
iter:   2 14:36:27 -4524.334992  -2.41  -2.12
iter:   3 14:37:14 -4523.606839  -3.71  -2.23
iter:   4 14:38:10 -4523.567900  -4.79  -2.62
iter:   5 14:39:01 -4523.571294c -5.22  -2.62
iter:   6 14:39:49 -4523.506064c -3.43  -2.63
iter:   7 14:40:38 -4523.327902c -4.60  -2.42
iter:   8 14:41:26 -4523.344544c -4.19  -2.77
iter:   9 14:42:14 -4523.335191c -4.22  -2.84
iter:  10 14:43:02 -4523.302843c -5.02  -2.92
iter:  11 14:43:51 -4523.284726c -5.05  -3.17
iter:  12 14:44:44 -4523.285132c -5.69  -3.37
iter:  13 14:45:41 -4523.287226c -6.21  -3.31
iter:  14 14:46:36 -4523.286819c -5.62  -3.58
iter:  15 14:47:31 -4523.285218c -6.28  -3.85
iter:  16 14:48:24 -4523.288481c -6.36  -3.61
iter:  17 14:49:27 -4523.288744c -6.41  -3.90
iter:  18 14:50:20 -4523.286488c -6.89  -4.02c
iter:  19 14:51:17 -4523.287418c -7.68c -4.10c

Converged after 19 iterations.

Dipole moment: (-8.413961, -1.507983, 0.357534) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +526.438971
Potential:     -550.022172
External:        +0.000000
XC:            -4498.656097
Entropy (-ST):   -0.680857
Local:           -0.707691
--------------------------
Free energy:   -4523.627847
Extrapolated:  -4523.287418

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.35253    1.37049
  0   338      0.48134    0.75029
  0   339      0.53448    0.52170
  0   340      0.58321    0.35631

  1   337      0.06641    1.94880
  1   338      0.14483    1.89114
  1   339      0.34059    1.42082
  1   340      0.46627    0.82219


Fermi level: 0.43032

No gap

Forces in eV/Ang:
  0 Cu   -0.00653    0.08122    0.13537
  1 Cu    0.12144    0.04194   -0.20931
  2 Cu   -0.04164    0.04402    0.02978
  3 Cu    0.10562    0.09528   -0.08813
  4 Cu   -0.03280    0.00190    0.03664
  5 Cu   -0.05170    0.02277   -0.01173
  6 Cu   -0.01509    0.03723    0.10279
  7 Cu   -0.01245   -0.08344    0.06127
  8 Cu    0.02589   -0.02455   -0.14546
  9 Cu    0.00486   -0.00884   -0.01900
 10 Cu   -0.00808   -0.03143   -0.03821
 11 Cu    0.03914    0.02325   -0.04786
 12 Cu   -0.02085    0.05907   -0.01089
 13 Cu    0.08034    0.05323    0.04073
 14 Cu   -0.00345    0.03547   -0.01793
 15 Cu    0.00076    0.03592   -0.00078
 16 Cu   -0.03965    0.04668    0.05883
 17 Cu   -0.00471    0.07129   -0.05071
 18 Cu    0.06984   -0.13448    0.17343
 19 Cu    0.01642   -0.04839   -0.08648
 20 Cu    0.04126   -0.03519   -0.08157
 21 Cu   -0.09753   -0.07829    0.06922
 22 Cu   -0.03516   -0.07084    0.02872
 23 Cu    0.01921   -0.08955   -0.01651
 24 Cu   -0.11945    0.00820   -0.20121
 25 Cu   -0.05168    0.02065   -0.10557
 26 Cu   -0.04930   -0.01838    0.06881
 27 Cu    0.01580    0.04094    0.03844
 28 Cu    0.01562   -0.07707    0.04431
 29 Cu    0.02112    0.06901    0.05770
 30 Cu   -0.00435   -0.03721    0.12294
 31 Cu    0.01086   -0.03152   -0.06473
 32 Cu   -0.06208    0.04442    0.06127
 33 Cu    0.04160    0.03051    0.06229
 34 Cu   -0.02043   -0.02566    0.00111
 35 Cu    0.03887    0.16900   -0.27559
 36 Cu   -0.02318    0.01570   -0.07801
 37 Cu   -0.11197    0.05335   -0.06894
 38 Cu    0.02172   -0.02750   -0.06704
 39 Cu    0.01351   -0.06207   -0.06903
 40 Cu   -0.03060    0.03236    0.00390
 41 Cu   -0.00712   -0.04324   -0.01224
 42 Cu    0.00483   -0.05002   -0.12733
 43 Cu   -0.09232    0.02249    0.09434
 44 Cu   -0.00160    0.10136    0.03609
 45 Cu    0.01794   -0.04957   -0.07141
 46 Cu   -0.00445    0.03043    0.05039
 47 Cu   -0.03695   -0.07515    0.11498
 48 Cu    0.05324    0.02781   -0.05813
 49 Cu    0.04216   -0.04075   -0.00718
 50 Cu    0.01182    0.03177    0.02158
 51 Cu   -0.00469    0.02072   -0.05808
 52 Cu    0.01509    0.00716    0.00869
 53 Cu   -0.00779   -0.03320   -0.01622
 54 Cl    0.00587    0.15506    0.15281
 55 Cl   -0.06546   -0.01829   -0.05452
 56 Cl   -0.06613   -0.00064    0.06361
 57 Cl    0.18464   -0.17127    0.00692
 58 Cl   -0.02899   -0.04711   -0.05545
 59 Cl   -0.12881    0.03446    0.13783
 60 Cl    0.07128    0.00625   -0.05067
 61 Cl    0.06099   -0.12265    0.15513
 62 Cl    0.09050    0.13662    0.03820
 63 Cl    0.11001   -0.00283    0.10720
 64 Cl   -0.02997   -0.28407    0.26583
 65 Cl   -0.06370    0.08698   -0.10375

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.853222   -0.071535   10.101650    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.263061    2.192093   10.174199    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.303363   -0.105882   10.136213    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.506645    2.160690   10.072788    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.866860    3.024695   12.179574    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.584976    0.718960   12.161684    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.531609    3.004509   12.134670    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.237231    0.715934   12.153772    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508546    1.508848   14.296147    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.816441    3.778363   14.265088    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896134    1.506982   14.266578    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.195560    3.767512   14.264997    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.886114    0.009311   16.416774    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.189429    2.270948   16.365578    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.281513    0.017747   16.438081    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.592638    2.245631   16.377689    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.884616    3.022831   18.478267    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.597385    0.743025   18.673822    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.494970    3.105426   18.441817    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.226104    0.851660   18.554433    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.513158    1.665546   21.672164    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.758819    3.821446   20.445004    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.967763    1.603784   20.694695    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.284555    3.821469   20.525683    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.552646    4.341594    9.028292    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.915135    4.441475   10.049323    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.222049    5.226008   12.145110    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807523    5.237217   12.125680    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128082    6.061777   14.253639    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.505141    6.034820   14.259349    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506645    4.564366   16.327738    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891928    4.544228   16.400272    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.228760    5.340085   18.519662    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.810009    5.340090   18.482464    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.169418    6.124205   20.555380    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511149    5.994491   21.200154    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.463794    0.066458    9.275346    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.741037    2.145616   10.126743    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.139693    3.023021   12.182481    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.814577    0.735343   12.168396    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.141041    1.497916   14.275146    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.431929    3.799811   14.281581    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506487    0.035609   16.423521    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.827157    2.279249   16.364832    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.157346    2.996090   18.464346    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.780976    0.857713   18.560283    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.107555    1.568673   20.674657    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.448962    3.862253   20.538721    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.074307    4.463806   10.021003    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.427519    5.308239   12.040433    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.732172    6.038658   14.269638    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127550    4.538390   16.384579    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.440129    5.338739   18.496450    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.721292    6.124726   20.550504    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.513184    2.308987   24.080254    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.411862    3.936930    6.665303    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.918404    3.421324   22.354119    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.998155    2.590984    8.312149    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.336548    5.912275    8.114650    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.482814    0.066014   22.579784    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.090605    3.436797   22.412775    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.868144    2.769750    8.238925    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.490750    5.807176    8.164653    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.551859    0.065294   22.594450    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.564314    4.602203   24.133315    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.532319    1.050237    7.101363    ( 0.0000,  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 14:52:30 -4524.881199  -2.20
iter:   2 14:53:16 -4524.291885  -2.62  -2.16
iter:   3 14:54:05 -4523.640377  -3.37  -2.16
iter:   4 14:54:54 -4523.418188  -3.94  -2.51
iter:   5 14:55:43 -4523.386905c -4.04  -2.70
iter:   6 14:56:32 -4523.381639c -4.01  -2.87
iter:   7 14:57:20 -4523.375431c -4.72  -2.72
iter:   8 14:58:09 -4523.446082c -4.17  -2.85
iter:   9 14:58:59 -4523.401648c -4.68  -2.87
iter:  10 14:59:53 -4523.364155c -5.09  -2.95
iter:  11 15:00:47 -4523.369338c -5.48  -3.18
iter:  12 15:01:36 -4523.355576c -4.74  -3.12
iter:  13 15:02:28 -4523.351186c -5.86  -3.36
iter:  14 15:03:24 -4523.350859c -5.49  -3.46
iter:  15 15:04:25 -4523.351059c -5.90  -3.81
iter:  16 15:05:28 -4523.352398c -5.80  -3.81
iter:  17 15:06:22 -4523.350494c -6.75  -3.78
iter:  18 15:07:13 -4523.348434c -6.89  -4.02c
iter:  19 15:08:08 -4523.350915c -6.76  -4.21c
iter:  20 15:09:02 -4523.348567c -6.48  -4.00
iter:  21 15:09:57 -4523.348673c -7.64c -4.42c

Converged after 21 iterations.

Dipole moment: (-10.891817, -3.450514, 0.575714) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +524.678284
Potential:     -548.565551
External:        +0.000000
XC:            -4498.426773
Entropy (-ST):   -0.668807
Local:           -0.700230
--------------------------
Free energy:   -4523.683076
Extrapolated:  -4523.348673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.42344    1.35585
  0   338      0.56466    0.67788
  0   339      0.59282    0.55795
  0   340      0.65334    0.34878

  1   337      0.12581    1.95270
  1   338      0.20361    1.89982
  1   339      0.39972    1.45478
  1   340      0.52506    0.86486


Fermi level: 0.49786

No gap

Forces in eV/Ang:
  0 Cu    0.01714    0.14099    0.30554
  1 Cu   -0.11033    0.12847   -0.32407
  2 Cu   -0.12083    0.01101   -0.07348
  3 Cu    0.11037    0.12326   -0.09982
  4 Cu    0.01547   -0.06351   -0.05566
  5 Cu    0.04106    0.03375    0.02288
  6 Cu   -0.09030    0.09768    0.09803
  7 Cu   -0.04155   -0.01112   -0.04466
  8 Cu    0.05303   -0.00024   -0.15034
  9 Cu    0.02169   -0.01888   -0.08137
 10 Cu   -0.02588   -0.01773   -0.02752
 11 Cu    0.02519    0.01323   -0.05186
 12 Cu    0.01802    0.05804   -0.00961
 13 Cu    0.06787    0.05885    0.11971
 14 Cu   -0.03644    0.01838   -0.02702
 15 Cu   -0.01453    0.06013    0.01762
 16 Cu   -0.02524    0.02477    0.06945
 17 Cu    0.00725    0.06200   -0.03652
 18 Cu    0.04012   -0.20913    0.04455
 19 Cu   -0.02185   -0.05752   -0.01535
 20 Cu    0.05598   -0.05017   -0.19036
 21 Cu   -0.00743   -0.07252    0.16593
 22 Cu   -0.05190   -0.03890   -0.03061
 23 Cu    0.00533   -0.03732   -0.04445
 24 Cu   -0.14686    0.00952   -0.19716
 25 Cu    0.01425   -0.04086   -0.14643
 26 Cu   -0.02032   -0.03034    0.03669
 27 Cu   -0.02344    0.02712    0.03096
 28 Cu    0.01017   -0.10941    0.04499
 29 Cu    0.01446    0.06003    0.03753
 30 Cu   -0.02096   -0.04660    0.19414
 31 Cu    0.00807    0.02063   -0.03367
 32 Cu   -0.03045    0.04234    0.08599
 33 Cu    0.03222    0.03104    0.11069
 34 Cu   -0.03859   -0.01205   -0.11179
 35 Cu    0.03940    0.16948   -0.36969
 36 Cu    0.01658   -0.04871   -0.16808
 37 Cu    0.09119    0.12563   -0.15324
 38 Cu    0.00510   -0.02117   -0.09394
 39 Cu   -0.02835   -0.12142   -0.04015
 40 Cu   -0.04771    0.03404    0.02128
 41 Cu   -0.00045   -0.04528   -0.02574
 42 Cu    0.00700   -0.08423   -0.11122
 43 Cu   -0.06426    0.01754    0.12456
 44 Cu    0.00106    0.11070    0.04515
 45 Cu    0.04468   -0.05690   -0.02106
 46 Cu   -0.02955    0.08229    0.04369
 47 Cu   -0.01928   -0.11476    0.13359
 48 Cu    0.02350    0.00866   -0.05595
 49 Cu    0.04065   -0.02138   -0.00199
 50 Cu    0.02627    0.03006   -0.01933
 51 Cu    0.01615    0.04643    0.00300
 52 Cu   -0.01677    0.00035   -0.01733
 53 Cu    0.02722   -0.00536    0.00254
 54 Cl    0.02590    0.18513    0.21876
 55 Cl   -0.08508   -0.05544   -0.05202
 56 Cl   -0.08998   -0.01803   -0.04957
 57 Cl    0.25844   -0.13840    0.12029
 58 Cl    0.05989    0.01528   -0.12687
 59 Cl   -0.13088    0.00756    0.20684
 60 Cl    0.05670    0.01273   -0.06144
 61 Cl    0.01011   -0.16179    0.29347
 62 Cl    0.03966    0.11917    0.17259
 63 Cl    0.09377    0.00392    0.10145
 64 Cl   -0.03916   -0.30924    0.34613
 65 Cl   -0.07361    0.01958   -0.02365

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.848149   -0.066788   10.120480    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.287271    2.194358   10.195799    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.302955   -0.104051   10.152715    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.505478    2.167523   10.074972    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.859084    3.037064   12.197890    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.572054    0.722605   12.168305    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.544792    2.998418   12.161828    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.240538    0.696022   12.169426    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508330    1.500332   14.286286    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814749    3.781054   14.272867    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898431    1.504551   14.259325    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201862    3.771404   14.263788    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.878893    0.015740   16.417030    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197561    2.276406   16.353646    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.282899    0.024404   16.442721    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.593762    2.241992   16.370209    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.880990    3.020353   18.476302    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.596715    0.751951   18.681906    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.496949    3.112457   18.451468    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.228763    0.857251   18.537894    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.515672    1.670651   21.756668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.745535    3.806701   20.433830    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.975804    1.590256   20.718422    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.285575    3.799777   20.521239    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.546976    4.323540    8.906687    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.904197    4.456711   10.035653    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.216446    5.221806   12.161460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.815611    5.238922   12.132707    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129738    6.058820   14.259990    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.507542    6.044724   14.264893    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505819    4.570360   16.327873    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892863    4.534092   16.390532    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.222433    5.344892   18.520542    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.813248    5.347917   18.479022    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.171299    6.116629   20.541196    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.504168    6.007905   21.217615    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.462626    0.089476    9.189144    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.719564    2.150096   10.121843    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.142918    3.031080   12.180260    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817897    0.737855   12.160747    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.138784    1.503106   14.272281    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.429587    3.801478   14.282608    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504984    0.035292   16.411577    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814265    2.283145   16.362216    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.155997    2.997136   18.453565    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.778696    0.864113   18.545912    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.103477    1.561919   20.689385    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.437618    3.852551   20.530778    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.071479    4.469828    9.998055    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.431501    5.307035   12.029114    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.731034    6.043087   14.275302    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123796    4.536725   16.370897    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.443742    5.338438   18.480977    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.716681    6.117322   20.535266    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.499878    2.363255   24.220666    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.431659    3.948397    6.544967    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.889192    3.376428   22.340279    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.044050    2.649121    8.350994    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.289414    5.935510    8.105083    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.498383    0.035455   22.608652    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.100922    3.407256   22.391195    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.878449    2.787672    8.257882    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.544836    5.830002    8.155124    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.528359    0.039796   22.623993    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.554326    4.505477   24.308085    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.552423    1.048568    6.984785    ( 0.0000,  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 15:11:14 -4526.236906  -1.74
iter:   2 15:12:03 -4525.648658  -2.34  -2.06
iter:   3 15:12:58 -4524.225350  -2.91  -1.99
iter:   4 15:13:55 -4523.818931  -3.57  -2.30
iter:   5 15:14:50 -4523.661223  -2.99  -2.42
iter:   6 15:15:39 -4523.511828c -4.07  -2.52
iter:   7 15:16:27 -4523.513069c -4.35  -2.81
iter:   8 15:17:21 -4523.504598c -5.28  -2.75
iter:   9 15:18:14 -4523.499212c -3.98  -2.85
iter:  10 15:19:10 -4523.502014c -4.61  -3.06
iter:  11 15:20:04 -4523.493348c -4.46  -3.10
iter:  12 15:21:01 -4523.485538c -5.07  -3.36
iter:  13 15:21:49 -4523.485863c -6.11  -3.36
iter:  14 15:22:38 -4523.482808c -5.59  -3.47
iter:  15 15:23:27 -4523.484966c -5.13  -3.44
iter:  16 15:24:16 -4523.487071c -6.29  -3.88
iter:  17 15:25:05 -4523.486168c -7.11  -3.85
iter:  18 15:25:54 -4523.487948c -6.24  -3.91
iter:  19 15:26:43 -4523.486062c -6.30  -3.89
iter:  20 15:27:32 -4523.485920c -7.26  -4.27c
iter:  21 15:28:21 -4523.485642c -7.05  -4.38c
iter:  22 15:29:10 -4523.484926c -6.78  -4.49c
iter:  23 15:29:51 -4523.485213c -8.05c -4.57c

Converged after 23 iterations.

Dipole moment: (-11.189849, -0.126544, 1.008527) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +527.776839
Potential:     -551.190749
External:        +0.000000
XC:            -4499.040592
Entropy (-ST):   -0.638702
Local:           -0.711360
--------------------------
Free energy:   -4523.804564
Extrapolated:  -4523.485213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.55778    1.32940
  0   338      0.69071    0.68820
  0   339      0.72241    0.55293
  0   340      0.82332    0.24453

  1   337      0.24684    1.95596
  1   338      0.29691    1.92837
  1   339      0.51498    1.50510
  1   340      0.63232    0.96946


Fermi level: 0.62621

No gap

Forces in eV/Ang:
  0 Cu    0.09624    0.11828    0.23581
  1 Cu   -0.23710    0.10597   -0.21007
  2 Cu   -0.15073    0.00287   -0.11277
  3 Cu    0.14151    0.08966   -0.02010
  4 Cu    0.08127   -0.13110   -0.18071
  5 Cu    0.11586    0.03869    0.01802
  6 Cu   -0.14406    0.10169    0.04596
  7 Cu   -0.07813    0.11273   -0.12383
  8 Cu    0.06468    0.02923   -0.09480
  9 Cu    0.03145   -0.02227   -0.11289
 10 Cu   -0.02889    0.00893    0.01529
 11 Cu    0.00432   -0.00027   -0.01816
 12 Cu    0.06137    0.04688   -0.00826
 13 Cu    0.03084    0.04054    0.16645
 14 Cu   -0.06508   -0.00413   -0.04418
 15 Cu   -0.02628    0.08599    0.04044
 16 Cu    0.00289    0.02168    0.05105
 17 Cu    0.00919    0.03027   -0.00403
 18 Cu   -0.01151   -0.23378   -0.11696
 19 Cu   -0.05561   -0.06970    0.04764
 20 Cu    0.05273   -0.08043   -0.38027
 21 Cu    0.01725    0.01566    0.15754
 22 Cu   -0.06522   -0.09479   -0.18742
 23 Cu    0.05947    0.06202   -0.13636
 24 Cu   -0.13541   -0.02606   -0.23352
 25 Cu    0.05620   -0.02444   -0.04659
 26 Cu    0.00572   -0.00425   -0.01992
 27 Cu   -0.05779    0.01000    0.03771
 28 Cu   -0.00053   -0.11697    0.03229
 29 Cu    0.00148    0.02911    0.02482
 30 Cu   -0.03106   -0.04253    0.22489
 31 Cu    0.00978    0.07409    0.00490
 32 Cu    0.01526    0.01761    0.07943
 33 Cu    0.01479    0.00717    0.11426
 34 Cu   -0.08201    0.04069   -0.07949
 35 Cu    0.04276    0.14413   -0.53026
 36 Cu    0.00048   -0.03626   -0.25573
 37 Cu    0.23446    0.13013   -0.10834
 38 Cu   -0.02922   -0.02560   -0.10635
 39 Cu   -0.05242   -0.13185   -0.00320
 40 Cu   -0.05997    0.03390    0.04157
 41 Cu    0.01296   -0.04622   -0.03387
 42 Cu    0.00815   -0.09482   -0.06829
 43 Cu   -0.01563    0.00415    0.11834
 44 Cu   -0.00670    0.11858    0.05462
 45 Cu    0.07104   -0.07917    0.04034
 46 Cu   -0.03313    0.01055   -0.10273
 47 Cu    0.00091   -0.07195    0.02465
 48 Cu   -0.01568    0.08335    0.04688
 49 Cu    0.02892   -0.02009    0.01628
 50 Cu    0.04435    0.01428   -0.05880
 51 Cu    0.02615    0.06229    0.08052
 52 Cu   -0.04245   -0.01589    0.01280
 53 Cu    0.06216    0.04612    0.05697
 54 Cl    0.02280    0.13761    0.26899
 55 Cl   -0.06985   -0.07884    0.00551
 56 Cl   -0.06945    0.03821    0.24889
 57 Cl    0.17436   -0.20106   -0.09652
 58 Cl    0.14711    0.12171   -0.09352
 59 Cl   -0.08603   -0.02389    0.22053
 60 Cl    0.00376    0.03535    0.28362
 61 Cl   -0.01807   -0.18440    0.08629
 62 Cl   -0.00578    0.16576    0.14003
 63 Cl    0.04546   -0.02579    0.13245
 64 Cl   -0.02646   -0.28260    0.30538
 65 Cl   -0.09993   -0.05589    0.15355

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.843694   -0.056742   10.124226    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.295956    2.208301   10.221600    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.292685   -0.098285   10.157773    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.508801    2.188377   10.068239    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.853640    3.050601   12.205205    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.562206    0.730642   12.160865    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.559099    2.988553   12.208837    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.231315    0.675395   12.186161    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511700    1.488850   14.274209    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.816329    3.785989   14.278806    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898860    1.504233   14.246168    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.210551    3.777248   14.262932    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.875147    0.024258   16.413742    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.209618    2.283191   16.348039    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279916    0.030783   16.442351    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.593777    2.239214   16.360127    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.876514    3.018860   18.474892    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.596556    0.759973   18.674930    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.498317    3.114193   18.458492    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.233490    0.853652   18.522092    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.523584    1.669814   21.762099    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.734716    3.781762   20.446722    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.978086    1.561761   20.719643    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.285393    3.766644   20.522103    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.532148    4.296622    8.805106    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.884771    4.488495   10.017642    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211552    5.218979   12.178061    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.821914    5.247087   12.139098    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130498    6.048235   14.275685    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511317    6.061905   14.268551    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504043    4.576817   16.339019    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894794    4.523338   16.382585    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.214458    5.350254   18.529695    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.824088    5.356443   18.487045    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.172203    6.106186   20.546371    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.497708    6.042712   21.161177    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.459649    0.115258    9.123507    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.710371    2.171881   10.103880    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.147200    3.039889   12.172486    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.820058    0.735085   12.147682    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.133782    1.511660   14.265902    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.428062    3.801985   14.285828    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504098    0.025359   16.397177    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.797550    2.287152   16.364776    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.154570    3.003379   18.445793    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.778482    0.863499   18.530514    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.104367    1.545260   20.688381    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.425742    3.827886   20.528994    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.071752    4.481365    9.982610    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439284    5.304989   12.029593    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.733814    6.049194   14.282269    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121745    4.535303   16.365380    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.447122    5.334750   18.477341    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.717030    6.106294   20.533509    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.502558    2.443949   24.331129    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.423206    3.953387    6.472513    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.875981    3.404221   22.375773    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.090163    2.632820    8.376327    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.272295    5.923817    8.092172    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.484969    0.039319   22.649604    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.103854    3.420763   22.413122    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.895623    2.759345    8.251196    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.598330    5.869970    8.137186    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.524937    0.031094   22.664935    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.544153    4.349058   24.432300    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.551901    1.056477    6.930335    ( 0.0000,  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 15:31:03 -4526.322982  -1.73
iter:   2 15:31:53 -4527.919458  -2.20  -2.06
iter:   3 15:32:42 -4524.007891  -2.98  -1.83
iter:   4 15:33:32 -4524.323543  -3.17  -2.41
iter:   5 15:34:22 -4523.711420  -3.12  -2.32
iter:   6 15:35:13 -4523.656353  -3.34  -2.61
iter:   7 15:36:04 -4523.621605c -3.84  -2.60
iter:   8 15:36:58 -4523.559364c -3.91  -2.68
iter:   9 15:37:55 -4523.549735c -4.38  -2.96
iter:  10 15:38:53 -4523.543622c -5.01  -3.06
iter:  11 15:39:47 -4523.556366c -4.44  -3.06
iter:  12 15:40:36 -4523.538175c -4.78  -3.05
iter:  13 15:41:28 -4523.549814c -4.85  -3.40
iter:  14 15:42:18 -4523.541229c -5.47  -3.23
iter:  15 15:43:06 -4523.536959c -5.81  -3.52
iter:  16 15:43:56 -4523.538065c -6.00  -3.92
iter:  17 15:44:52 -4523.536476c -6.04  -3.87
iter:  18 15:45:46 -4523.536373c -6.42  -3.86
iter:  19 15:46:37 -4523.537780c -6.19  -3.78
iter:  20 15:47:28 -4523.537051c -7.31  -4.10c
iter:  21 15:48:22 -4523.537066c -6.59  -4.37c
iter:  22 15:49:16 -4523.536959c -7.70c -4.63c

Converged after 22 iterations.

Dipole moment: (-12.287076, -0.809304, 1.423379) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +532.138627
Potential:     -554.366348
External:        +0.000000
XC:            -4500.276055
Entropy (-ST):   -0.585198
Local:           -0.740584
--------------------------
Free energy:   -4523.829558
Extrapolated:  -4523.536959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.68654    1.33671
  0   338      0.80675    0.75445
  0   339      0.85708    0.53604
  0   340      1.00883    0.14864

  1   337      0.37104    1.95856
  1   338      0.41845    1.93425
  1   339      0.63015    1.55965
  1   340      0.73689    1.09831


Fermi level: 0.75661

No gap

Forces in eV/Ang:
  0 Cu    0.14317    0.07876    0.14228
  1 Cu   -0.19132    0.07080   -0.02037
  2 Cu   -0.11624    0.02765   -0.09435
  3 Cu    0.13885    0.04076    0.05770
  4 Cu    0.12153   -0.17829   -0.24065
  5 Cu    0.14918    0.03232    0.03756
  6 Cu   -0.18464    0.08706   -0.19096
  7 Cu   -0.04909    0.21753   -0.20724
  8 Cu    0.04586    0.03877    0.01152
  9 Cu    0.03681   -0.01900   -0.08674
 10 Cu   -0.01356    0.04586    0.08752
 11 Cu   -0.03066   -0.01802    0.04643
 12 Cu    0.08459    0.01936    0.01195
 13 Cu   -0.03451   -0.00483    0.16216
 14 Cu   -0.06754   -0.02907   -0.04940
 15 Cu   -0.03715    0.10345    0.06961
 16 Cu    0.03883    0.01078    0.03695
 17 Cu    0.00677    0.00263   -0.00596
 18 Cu   -0.02606   -0.22284   -0.15380
 19 Cu   -0.06782   -0.06484    0.11048
 20 Cu    0.04897   -0.15053   -0.58499
 21 Cu    0.08595    0.05948    0.15457
 22 Cu   -0.06639   -0.03079   -0.17541
 23 Cu    0.00622    0.12184   -0.08190
 24 Cu   -0.10986   -0.04238   -0.21120
 25 Cu    0.09907   -0.05186   -0.02255
 26 Cu    0.05106    0.03860   -0.11582
 27 Cu   -0.09577   -0.03345    0.02020
 28 Cu   -0.00118   -0.07594   -0.02862
 29 Cu   -0.01709   -0.02954    0.02751
 30 Cu   -0.02130   -0.01474    0.19602
 31 Cu    0.01050    0.12460    0.05174
 32 Cu    0.08170   -0.01776    0.05853
 33 Cu   -0.04729   -0.03893    0.12718
 34 Cu   -0.08704    0.06544   -0.01037
 35 Cu    0.05043    0.05893   -0.57728
 36 Cu   -0.00471   -0.04774   -0.25216
 37 Cu    0.23958    0.11089    0.03362
 38 Cu   -0.06775   -0.03094   -0.10713
 39 Cu   -0.09230   -0.09242    0.00343
 40 Cu   -0.06005    0.02895    0.05127
 41 Cu    0.03458   -0.04729   -0.05636
 42 Cu    0.00993   -0.06392    0.00510
 43 Cu    0.06059   -0.01485    0.07654
 44 Cu   -0.03415    0.09860    0.07790
 45 Cu    0.07471   -0.08931    0.11255
 46 Cu   -0.06599    0.05211   -0.08171
 47 Cu    0.03612   -0.03163    0.03519
 48 Cu   -0.05387    0.11598    0.06294
 49 Cu   -0.01408   -0.00768    0.02165
 50 Cu    0.05187   -0.01705   -0.10325
 51 Cu    0.02074    0.05964    0.14546
 52 Cu   -0.05212   -0.01870    0.03544
 53 Cu    0.05292    0.07389    0.14178
 54 Cl   -0.04799   -2.46242    0.23505
 55 Cl   -0.04420   -0.10141   -0.06138
 56 Cl   -0.08899   -0.02858    0.20618
 57 Cl    0.05823   -0.05508   -0.28052
 58 Cl    0.21246    0.17248    0.00698
 59 Cl   -0.02745   -0.02724    0.11227
 60 Cl    0.04470   -0.00351    0.26398
 61 Cl    0.00141   -0.10051   -0.03445
 62 Cl   -0.09533    0.05717    0.13231
 63 Cl   -0.00606    0.02063    0.03302
 64 Cl    0.02502    2.36326    0.43578
 65 Cl   -0.10318   -0.13317    0.15579

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.846647   -0.063400   10.121744    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.290201    2.199061   10.204501    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.299491   -0.102106   10.154421    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.506599    2.174557   10.072701    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.857248    3.041630   12.200357    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.568732    0.725316   12.165795    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.549618    2.995091   12.177684    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.237427    0.689064   12.175071    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509467    1.496459   14.282212    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815282    3.782719   14.274870    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898575    1.504444   14.254887    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204793    3.773375   14.263499    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.877629    0.018613   16.415921    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201628    2.278694   16.351755    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.281893    0.026556   16.442596    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.593767    2.241055   16.366808    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.879480    3.019849   18.475827    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.596661    0.754657   18.679553    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.497411    3.113042   18.453837    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.230357    0.856037   18.532564    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.518341    1.670369   21.758500    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.741886    3.798289   20.438178    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.976574    1.580645   20.718834    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.285514    3.788601   20.521530    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.541974    4.314460    8.872424    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.897645    4.467432   10.029578    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.214795    5.220852   12.167059    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.817737    5.241676   12.134862    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129994    6.055250   14.265284    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.508815    6.050519   14.266127    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505220    4.572538   16.331633    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893515    4.530464   16.387851    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.219743    5.346700   18.523629    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.816904    5.350793   18.481728    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.171604    6.113106   20.542942    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.501989    6.019645   21.198578    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.461622    0.098172    9.167005    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.716463    2.157444   10.115784    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.144362    3.034051   12.177638    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.818626    0.736921   12.156340    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.137097    1.505991   14.270129    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.429072    3.801649   14.283694    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504685    0.031942   16.406720    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.808627    2.284496   16.363080    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.155516    2.999242   18.450943    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.778624    0.863906   18.540719    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.103777    1.556300   20.689046    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.433612    3.844232   20.530176    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.071571    4.473719    9.992846    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.434127    5.306345   12.029276    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.731972    6.045147   14.277652    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123104    4.536245   16.369036    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.444882    5.337194   18.479750    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.716798    6.113602   20.534673    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.500782    2.390473   24.257925    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.428807    3.950080    6.520528    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.884736    3.385802   22.352251    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.059604    2.643623    8.359539    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.283640    5.931566    8.100728    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.493859    0.036758   22.622465    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.101911    3.411812   22.398591    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.884242    2.778117    8.255627    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.562879    5.843483    8.149074    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.527205    0.036861   22.637802    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.550894    4.452718   24.349982    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.552247    1.051236    6.966419    ( 0.0000,  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 15:50:34 -4528.873694  -1.91
iter:   2 15:51:23 -4542.389660  -1.76  -1.87
iter:   3 15:52:17 -4538.650712  -1.51  -1.63
iter:   4 15:53:17 -4526.426733  -2.93  -1.68
iter:   5 15:54:07 -4526.977876  -3.76  -2.01
iter:   6 15:55:00 -4524.304212  -2.71  -1.97
iter:   7 15:55:54 -4524.041946  -3.14  -2.40
iter:   8 15:56:44 -4523.989067c -3.45  -2.44
iter:   9 15:57:35 -4523.745285c -3.48  -2.45
iter:  10 15:58:31 -4523.657201c -4.46  -2.58
iter:  11 15:59:24 -4523.618077c -3.30  -2.85
iter:  12 16:00:14 -4523.585742c -4.21  -2.77
iter:  13 16:01:03 -4523.580380c -4.39  -3.06
iter:  14 16:01:54 -4523.567507c -4.02  -2.85
iter:  15 16:02:47 -4523.581497c -4.59  -3.20
iter:  16 16:03:39 -4523.574718c -4.55  -2.86
iter:  17 16:04:31 -4523.577133c -5.60  -3.37
iter:  18 16:05:19 -4523.568608c -5.29  -3.31
iter:  19 16:06:10 -4523.567732c -5.23  -3.62
iter:  20 16:07:01 -4523.570148c -6.07  -3.78
iter:  21 16:07:57 -4523.567050c -5.71  -3.66
iter:  22 16:08:46 -4523.567585c -5.97  -3.90
iter:  23 16:09:35 -4523.569169c -6.01  -4.03c
iter:  24 16:10:25 -4523.568439c -6.76  -4.09c
iter:  25 16:11:15 -4523.567507c -6.36  -4.32c
iter:  26 16:12:06 -4523.567802c -7.65c -4.46c

Converged after 26 iterations.

Dipole moment: (-11.627932, -0.367981, 1.231585) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +527.685970
Potential:     -550.935248
External:        +0.000000
XC:            -4499.282778
Entropy (-ST):   -0.611840
Local:           -0.729826
--------------------------
Free energy:   -4523.873722
Extrapolated:  -4523.567802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.63039    1.33902
  0   338      0.75797    0.72256
  0   339      0.79898    0.54584
  0   340      0.94531    0.15988

  1   337      0.31527    1.95862
  1   338      0.36457    1.93313
  1   339      0.58166    1.53466
  1   340      0.69532    1.02837


Fermi level: 0.70099

No gap

Forces in eV/Ang:
  0 Cu    0.11338    0.10161    0.20445
  1 Cu   -0.22105    0.09439   -0.14732
  2 Cu   -0.13703    0.00991   -0.10276
  3 Cu    0.14175    0.06976    0.00775
  4 Cu    0.09729   -0.14718   -0.20279
  5 Cu    0.12994    0.03438    0.02109
  6 Cu   -0.15986    0.09587   -0.03629
  7 Cu   -0.07030    0.15118   -0.15545
  8 Cu    0.05843    0.03427   -0.05873
  9 Cu    0.03181   -0.02241   -0.10536
 10 Cu   -0.02467    0.02074    0.04184
 11 Cu   -0.00768   -0.00729    0.00312
 12 Cu    0.06865    0.03668   -0.00051
 13 Cu    0.00816    0.02562    0.16766
 14 Cu   -0.06513   -0.01369   -0.04612
 15 Cu   -0.02908    0.09149    0.05160
 16 Cu    0.01507    0.01954    0.04492
 17 Cu    0.00834    0.02122    0.00052
 18 Cu   -0.01690   -0.23261   -0.12851
 19 Cu   -0.06053   -0.06695    0.07232
 20 Cu    0.05063   -0.11668   -0.49765
 21 Cu    0.03640    0.03331    0.14448
 22 Cu   -0.06894   -0.07011   -0.19944
 23 Cu    0.04698    0.08595   -0.13013
 24 Cu   -0.12525   -0.02533   -0.21804
 25 Cu    0.07476   -0.03592   -0.03296
 26 Cu    0.02131    0.00917   -0.05539
 27 Cu   -0.07175   -0.00429    0.02993
 28 Cu   -0.00092   -0.10140    0.01170
 29 Cu   -0.00588    0.00881    0.02537
 30 Cu   -0.02787   -0.03335    0.21513
 31 Cu    0.01040    0.09268    0.02263
 32 Cu    0.03728    0.00445    0.07337
 33 Cu   -0.00557   -0.00953    0.12018
 34 Cu   -0.07962    0.04835   -0.06675
 35 Cu    0.04499    0.11987   -0.57542
 36 Cu   -0.00123   -0.04320   -0.25142
 37 Cu    0.23425    0.12216   -0.05527
 38 Cu   -0.04359   -0.02775   -0.10576
 39 Cu   -0.06605   -0.11847   -0.00170
 40 Cu   -0.05899    0.03030    0.04669
 41 Cu    0.02074   -0.04732   -0.04021
 42 Cu    0.00952   -0.08388   -0.04023
 43 Cu    0.01080   -0.00262    0.10507
 44 Cu   -0.01543    0.11321    0.06354
 45 Cu    0.07279   -0.08205    0.06769
 46 Cu   -0.04059    0.02601   -0.10913
 47 Cu    0.01400   -0.05073    0.01579
 48 Cu   -0.03113    0.09573    0.05735
 49 Cu    0.01441   -0.01697    0.01428
 50 Cu    0.04738    0.00409   -0.07361
 51 Cu    0.02484    0.06210    0.10273
 52 Cu   -0.04598   -0.01916    0.02593
 53 Cu    0.05505    0.05468    0.07455
 54 Cl    0.01195   -0.08719    0.31338
 55 Cl   -0.05818   -0.08355   -0.00638
 56 Cl   -0.05546    0.01562    0.22868
 57 Cl    0.13619   -0.15340   -0.15080
 58 Cl    0.17586    0.13906   -0.05422
 59 Cl   -0.06660   -0.02676    0.22254
 60 Cl   -0.00235    0.02323    0.27629
 61 Cl   -0.01683   -0.15878    0.04959
 62 Cl   -0.03822    0.12791    0.14668
 63 Cl    0.02677   -0.00800    0.13513
 64 Cl   -0.02254   -0.06434    0.31287
 65 Cl   -0.09839   -0.09783    0.15991

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.845287   -0.060333   10.122887    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.292852    2.203317   10.212377    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.296356   -0.100346   10.155965    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.507613    2.180923   10.070645    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.855586    3.045762   12.202590    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.565726    0.727769   12.163524    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.553985    2.992079   12.192034    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.234612    0.682768   12.180179    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510495    1.492954   14.278526    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815764    3.784225   14.276683    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898706    1.504347   14.250871    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207445    3.775159   14.263238    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.876486    0.021213   16.414917    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205308    2.280765   16.350043    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.280983    0.028503   16.442483    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.593772    2.240207   16.363731    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.878114    3.019394   18.475396    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.596612    0.757105   18.677424    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.497828    3.113572   18.455981    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.231800    0.854939   18.527741    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.520756    1.670113   21.760157    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.738583    3.790677   20.442113    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.977271    1.571947   20.719206    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.285458    3.778488   20.521794    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.537448    4.306244    8.841417    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.891715    4.477134   10.024080    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.213301    5.219990   12.172127    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.819661    5.244168   12.136813    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130226    6.052019   14.270075    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.509967    6.055764   14.267243    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504678    4.574509   16.335035    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894104    4.527182   16.385426    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.217309    5.348337   18.526423    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.820213    5.353395   18.484177    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.171880    6.109919   20.544521    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.500017    6.030270   21.181351    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.460713    0.106042    9.146969    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.713657    2.164094   10.110301    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.145670    3.036740   12.175265    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819286    0.736075   12.152352    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.135570    1.508602   14.268182    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.428607    3.801804   14.284677    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504415    0.028909   16.402324    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.803525    2.285720   16.363861    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.155080    3.001148   18.448571    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.778558    0.863718   18.536018    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.104049    1.551215   20.688740    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.429987    3.836703   20.529632    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.071654    4.477241    9.988131    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436502    5.305720   12.029422    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.732820    6.047011   14.279779    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122478    4.535811   16.367352    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.445914    5.336068   18.478641    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.716905    6.110236   20.534137    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.501600    2.415105   24.291643    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.426227    3.951604    6.498412    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.880703    3.394286   22.363085    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.073680    2.638647    8.367272    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.278414    5.927997    8.096787    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.489764    0.037938   22.634965    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.102806    3.415935   22.405284    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.889484    2.769471    8.253586    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.579208    5.855683    8.143598    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.526160    0.034204   22.650300    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.547789    4.404971   24.387899    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.552088    1.053650    6.949799    ( 0.0000,  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 16:13:24 -4524.095276  -2.75
iter:   2 16:14:17 -4524.991731  -2.88  -2.42
iter:   3 16:15:06 -4523.685772  -3.46  -2.10
iter:   4 16:15:56 -4523.701729  -4.01  -2.89
iter:   5 16:16:47 -4523.662640c -3.78  -2.83
iter:   6 16:17:38 -4523.630366c -4.37  -2.80
iter:   7 16:18:28 -4523.612866c -4.48  -2.94
iter:   8 16:19:21 -4523.609581c -5.07  -3.43
iter:   9 16:20:11 -4523.610400c -5.49  -3.53
iter:  10 16:21:02 -4523.614827c -5.33  -3.37
iter:  11 16:21:55 -4523.610531c -5.47  -3.46
iter:  12 16:22:54 -4523.613212c -6.12  -3.86
iter:  13 16:23:48 -4523.609658c -6.14  -3.58
iter:  14 16:24:38 -4523.609520c -6.67  -4.19c
iter:  15 16:25:31 -4523.609733c -6.60  -4.30c
iter:  16 16:26:28 -4523.609880c -7.29  -4.37c
iter:  17 16:27:18 -4523.609622c -7.27  -4.34c
iter:  18 16:28:07 -4523.609696c -7.40c -4.58c

Converged after 18 iterations.

Dipole moment: (-11.968867, -0.578030, 1.391112) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +529.301701
Potential:     -552.204222
External:        +0.000000
XC:            -4499.678456
Entropy (-ST):   -0.588332
Local:           -0.734553
--------------------------
Free energy:   -4523.903862
Extrapolated:  -4523.609696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.68105    1.34226
  0   338      0.80458    0.74474
  0   339      0.85179    0.54019
  0   340      1.00480    0.14835

  1   337      0.36421    1.95960
  1   338      0.41251    1.93532
  1   339      0.62759    1.55385
  1   340      0.73784    1.07253


Fermi level: 0.75237

No gap

Forces in eV/Ang:
  0 Cu    0.12616    0.09015    0.17531
  1 Cu   -0.20706    0.08538   -0.08692
  2 Cu   -0.12761    0.01655   -0.09840
  3 Cu    0.14008    0.05816    0.03142
  4 Cu    0.10872   -0.15968   -0.22039
  5 Cu    0.13673    0.03394    0.02833
  6 Cu   -0.17012    0.09178   -0.10377
  7 Cu   -0.06004    0.18006   -0.17821
  8 Cu    0.05233    0.03701   -0.02612
  9 Cu    0.03336   -0.02028   -0.09462
 10 Cu   -0.01830    0.03240    0.06272
 11 Cu   -0.01681   -0.01176    0.02469
 12 Cu    0.07573    0.02967    0.00770
 13 Cu   -0.01072    0.01226    0.16641
 14 Cu   -0.06696   -0.02072   -0.04422
 15 Cu   -0.03278    0.09688    0.06253
 16 Cu    0.02535    0.01442    0.04263
 17 Cu    0.00771    0.01389   -0.00411
 18 Cu   -0.02099   -0.22822   -0.14056
 19 Cu   -0.06341   -0.06642    0.08929
 20 Cu    0.05072   -0.13104   -0.57967
 21 Cu    0.05168    0.04504    0.14473
 22 Cu   -0.07027   -0.05332   -0.20153
 23 Cu    0.03518    0.10126   -0.11227
 24 Cu   -0.11876   -0.03382   -0.21605
 25 Cu    0.08534   -0.04076   -0.02993
 26 Cu    0.03620    0.02121   -0.08168
 27 Cu   -0.08328   -0.01764    0.02520
 28 Cu   -0.00153   -0.09105   -0.00361
 29 Cu   -0.01089   -0.00843    0.02911
 30 Cu   -0.02536   -0.02439    0.20963
 31 Cu    0.01140    0.10625    0.03789
 32 Cu    0.05650   -0.00455    0.06652
 33 Cu   -0.02362   -0.02212    0.12356
 34 Cu   -0.07827    0.05338   -0.05193
 35 Cu    0.04642    0.09298   -0.60058
 36 Cu   -0.00371   -0.04249   -0.25354
 37 Cu    0.23457    0.11970   -0.01476
 38 Cu   -0.05439   -0.02807   -0.10732
 39 Cu   -0.07782   -0.10667   -0.00110
 40 Cu   -0.06043    0.03040    0.05015
 41 Cu    0.02709   -0.04754   -0.04484
 42 Cu    0.00945   -0.07585   -0.01820
 43 Cu    0.03222   -0.00771    0.09477
 44 Cu   -0.02370    0.10623    0.07104
 45 Cu    0.07379   -0.08548    0.08770
 46 Cu   -0.04851    0.03739   -0.10904
 47 Cu    0.02327   -0.04164    0.00794
 48 Cu   -0.04258    0.10555    0.05770
 49 Cu    0.00186   -0.01224    0.01930
 50 Cu    0.05017   -0.00510   -0.08482
 51 Cu    0.02190    0.06071    0.12467
 52 Cu   -0.04824   -0.01887    0.02997
 53 Cu    0.04999    0.06012    0.09361
 54 Cl   -0.00551   -0.67646    0.35088
 55 Cl   -0.05411   -0.08033   -0.05167
 56 Cl   -0.08984   -0.00943    0.27638
 57 Cl    0.10265   -0.10721   -0.21570
 58 Cl    0.18428    0.15994   -0.02910
 59 Cl   -0.04205   -0.03474    0.21405
 60 Cl    0.03856    0.00734    0.32592
 61 Cl   -0.00757   -0.12971    0.00261
 62 Cl   -0.06304    0.09736    0.13193
 63 Cl    0.00660   -0.00197    0.13066
 64 Cl   -0.01198    0.58051    0.38853
 65 Cl   -0.10027   -0.11851    0.15005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.842687   -0.007275   10.215453    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.333105    2.222821   10.020742    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.256764   -0.063091   10.192149    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.576568    2.222706   10.036101    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.864471    3.014568   12.173189    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.540324    0.740480   12.201908    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.528217    2.996228   12.207073    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.239237    0.662165   12.157667    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.519516    1.477086   14.214181    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814386    3.773577   14.280050    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.909788    1.492286   14.238190    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.232356    3.776291   14.257430    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.872275    0.049933   16.420023    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.243977    2.312010   16.367007    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273076    0.043875   16.438784    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.590371    2.270948   16.367126    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.876809    3.046400   18.503562    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.589856    0.823414   18.645838    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.521500    3.045776   18.563910    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.229699    0.837558   18.473442    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.538668    1.620809   21.617181    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.705444    3.778262   20.595882    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.966130    1.534450   20.709576    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.296911    3.763424   20.547547    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.470587    4.316099    8.754718    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.872672    4.497937    9.977261    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.195730    5.211962   12.213563    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.822771    5.241624   12.174404    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.138846    6.007439   14.280799    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.523902    6.076582   14.320077    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.502330    4.565531   16.428435    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901880    4.513142   16.353125    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.207675    5.361040   18.541966    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815461    5.368713   18.541102    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.162541    6.089012   20.513157    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.503929    6.134536   21.010725    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.458646    0.094056    9.101134    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.680187    2.187091   10.067086    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.139594    3.023264   12.130704    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.807208    0.706459   12.132869    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.111172    1.530195   14.283113    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.432941    3.772028   14.264254    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503912    0.005850   16.323504    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.760996    2.302906   16.404236    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.136522    3.077694   18.473774    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.803400    0.840942   18.487241    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.085844    1.571139   20.687348    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.400739    3.808555   20.581177    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.077224    4.491054    9.955396    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.456180    5.262100   12.028510    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749140    6.050474   14.281986    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.112725    4.549273   16.346926    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.450117    5.332304   18.440748    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.721880    6.093264   20.512476    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.508286    2.315044   24.417702    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.392332    3.987082    6.478699    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.861419    3.398828   22.504736    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.114686    2.530485    8.245824    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.237947    5.937566    8.148234    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.468474    0.070490   22.670325    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.151757    3.425753   22.455655    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.922660    2.728397    8.312139    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.655069    5.938340    8.164988    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.562400    0.052711   22.670277    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.526200    4.343827   24.553770    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.558527    1.050671    6.878897    ( 0.0000,  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 16:29:25 -4525.622499  -1.14
iter:   2 16:30:19 -4525.061586  -2.30  -1.95
iter:   3 16:31:15 -4524.936878  -2.64  -2.13
iter:   4 16:32:08 -4524.235433  -3.17  -2.11
iter:   5 16:32:57 -4524.824302  -2.79  -2.25
iter:   6 16:33:40 -4523.802877  -2.91  -2.22
iter:   7 16:34:23 -4523.767925  -4.15  -2.56
iter:   8 16:35:18 -4523.725197c -3.79  -2.59
iter:   9 16:36:08 -4523.706214c -4.59  -2.74
iter:  10 16:37:03 -4523.691737c -4.69  -2.86
iter:  11 16:37:58 -4523.698303c -4.59  -2.95
iter:  12 16:38:46 -4523.689290c -4.34  -3.04
iter:  13 16:39:40 -4523.686071c -5.37  -3.36
iter:  14 16:40:36 -4523.685046c -5.60  -3.42
iter:  15 16:41:31 -4523.687019c -5.07  -3.45
iter:  16 16:42:25 -4523.685940c -6.05  -3.69
iter:  17 16:43:20 -4523.685089c -5.47  -3.79
iter:  18 16:44:14 -4523.685803c -6.20  -3.87
iter:  19 16:45:05 -4523.685138c -6.97  -4.09c
iter:  20 16:45:54 -4523.685541c -6.09  -4.06c
iter:  21 16:46:46 -4523.685687c -7.29  -4.35c
iter:  22 16:47:41 -4523.685358c -6.79  -4.40c
iter:  23 16:48:34 -4523.685633c -7.69c -4.48c

Converged after 23 iterations.

Dipole moment: (-15.745902, -6.354561, 1.154820) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +522.106886
Potential:     -546.875724
External:        +0.000000
XC:            -4497.890498
Entropy (-ST):   -0.588609
Local:           -0.731993
--------------------------
Free energy:   -4523.979938
Extrapolated:  -4523.685633

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.57515    1.34864
  0   338      0.69512    0.76832
  0   339      0.76259    0.48221
  0   340      0.90977    0.13593

  1   337      0.27553    1.95286
  1   338      0.33036    1.91982
  1   339      0.52274    1.55525
  1   340      0.61978    1.13982


Fermi level: 0.64792

No gap

Forces in eV/Ang:
  0 Cu    0.13095   -0.13948   -0.24757
  1 Cu   -0.27734    0.07155    0.90784
  2 Cu    0.09471    0.02135    0.00851
  3 Cu    0.06878   -0.04930    0.22279
  4 Cu    0.21669   -0.15430   -0.31552
  5 Cu    0.12567   -0.00651   -0.02373
  6 Cu   -0.12634   -0.05401   -0.57058
  7 Cu    0.01503    0.33450   -0.20879
  8 Cu   -0.03957    0.07424    0.31154
  9 Cu   -0.02334   -0.02043   -0.01960
 10 Cu    0.04632    0.11015    0.19079
 11 Cu   -0.08887   -0.06430    0.17879
 12 Cu    0.09043   -0.07594    0.03478
 13 Cu   -0.21184   -0.13305    0.06610
 14 Cu   -0.01400   -0.07173   -0.05506
 15 Cu   -0.04742    0.03279    0.10187
 16 Cu    0.08215   -0.01058   -0.01854
 17 Cu   -0.02290   -0.12935   -0.00941
 18 Cu   -0.03751    0.02510   -0.22176
 19 Cu   -0.01889   -0.04699    0.23284
 20 Cu   -0.02557   -0.21512   -0.39974
 21 Cu    0.34631    0.18028   -0.09266
 22 Cu    0.02311    0.14817   -0.08368
 23 Cu   -0.29494    0.18784    0.04298
 24 Cu    0.00041   -0.05047   -0.05322
 25 Cu    0.20652   -0.05738    0.01914
 26 Cu    0.13839    0.11388   -0.28701
 27 Cu   -0.10955   -0.05124   -0.04396
 28 Cu   -0.01728    0.12896   -0.22219
 29 Cu   -0.06959   -0.16222   -0.03644
 30 Cu    0.02504    0.06831   -0.04685
 31 Cu    0.00342    0.17615    0.15291
 32 Cu    0.21069   -0.11106   -0.00041
 33 Cu   -0.18704   -0.12323    0.03420
 34 Cu    0.00040    0.14176    0.29453
 35 Cu    0.00265   -0.15247   -0.38085
 36 Cu    0.01754   -0.05196   -0.32701
 37 Cu    0.32787    0.02856    0.46018
 38 Cu   -0.10346   -0.02622   -0.03351
 39 Cu   -0.14308    0.10289    0.06256
 40 Cu    0.00216   -0.02822    0.02864
 41 Cu    0.07245    0.01091   -0.07448
 42 Cu    0.01090    0.08782    0.28091
 43 Cu    0.24817   -0.05017   -0.08602
 44 Cu   -0.06553   -0.07696    0.10816
 45 Cu    0.00060   -0.06224    0.25791
 46 Cu   -0.09571    0.00668   -0.03742
 47 Cu    0.13242    0.04268    0.12508
 48 Cu   -0.10648    0.22458    0.20789
 49 Cu   -0.12518    0.07146    0.00134
 50 Cu    0.03587   -0.07929   -0.17031
 51 Cu   -0.00977   -0.01185    0.25578
 52 Cu   -0.04279    0.00475    0.15678
 53 Cu   -0.02387    0.12752    0.33694
 54 Cl   -0.02955    0.19561    0.31199
 55 Cl    0.07055   -0.11564   -0.24531
 56 Cl    0.08575    0.04311   -0.13587
 57 Cl   -0.40094    0.28137   -0.41058
 58 Cl    0.26522    0.11826    0.09583
 59 Cl    0.05835   -0.09840   -0.25870
 60 Cl   -0.08241    0.02608   -0.00598
 61 Cl    0.00014    0.03729   -0.62355
 62 Cl   -0.26032   -0.12920   -0.06154
 63 Cl   -0.05809   -0.06449   -0.28634
 64 Cl   -0.03345   -0.23782    0.31252
 65 Cl    0.02615   -0.28643    0.23872

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.843820   -0.030392   10.175123    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.315567    2.214323   10.104236    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.274014   -0.079323   10.176384    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.546525    2.204501   10.051152    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.860600    3.028159   12.185999    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.551391    0.734942   12.185184    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.539444    2.994421   12.200521    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.237222    0.671142   12.167475    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515586    1.484000   14.242216    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814986    3.778216   14.278583    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.904960    1.497541   14.243715    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.221502    3.775798   14.259960    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.874110    0.037420   16.417798    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.227129    2.298397   16.359616    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276521    0.037177   16.440396    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.591853    2.257554   16.365647    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.877378    3.034634   18.491290    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592800    0.794524   18.659600    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.511187    3.075314   18.516886    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.230615    0.845131   18.497100    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.530864    1.642290   21.679474    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.719882    3.783671   20.528886    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.970984    1.550787   20.713772    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.291921    3.769987   20.536327    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.499718    4.311805    8.792492    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.880969    4.488873    9.997660    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203386    5.215460   12.195510    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.821416    5.242732   12.158026    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.135091    6.026862   14.276126    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517831    6.067511   14.297058    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503353    4.569442   16.387741    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898492    4.519259   16.367198    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.211872    5.355506   18.535194    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.817532    5.362039   18.516300    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.166610    6.098121   20.526822    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.502225    6.089108   21.085065    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.459547    0.099278    9.121104    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.694770    2.177071   10.085914    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.142241    3.029136   12.150119    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.812470    0.719362   12.141358    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.121802    1.520787   14.276608    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.431053    3.785001   14.273152    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504131    0.015896   16.357845    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.779525    2.295418   16.386645    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.144608    3.044344   18.462793    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.792577    0.850865   18.508493    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.093776    1.562458   20.687954    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.413482    3.820818   20.558719    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.074797    4.485036    9.969658    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.447606    5.281105   12.028907    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742029    6.048966   14.281024    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.116974    4.543408   16.355826    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.448286    5.333944   18.457258    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.719712    6.100658   20.521914    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.505373    2.358639   24.362779    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.407100    3.971624    6.487288    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.869821    3.396849   22.443020    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.096820    2.577610    8.298738    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.255578    5.933397    8.125819    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.477750    0.056308   22.654919    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.130430    3.421475   22.433709    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.908206    2.746292    8.286628    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.622017    5.902327    8.155669    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.546611    0.044648   22.661573    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.535606    4.370467   24.481502    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.555722    1.051969    6.909788    ( 0.0000,  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 16:49:52 -4524.326874  -1.85
iter:   2 16:50:42 -4525.007481  -2.72  -2.34
iter:   3 16:51:32 -4523.917573  -3.57  -2.25
iter:   4 16:52:22 -4523.849575  -3.30  -2.59
iter:   5 16:53:13 -4523.896531c -4.03  -2.64
iter:   6 16:54:02 -4523.812116c -3.92  -2.57
iter:   7 16:54:51 -4523.789313c -4.61  -2.87
iter:   8 16:55:43 -4523.782416c -4.46  -3.04
iter:   9 16:56:33 -4523.783727c -4.64  -3.21
iter:  10 16:57:22 -4523.786444c -4.90  -3.36
iter:  11 16:58:19 -4523.781675c -5.31  -3.39
iter:  12 16:59:09 -4523.781216c -5.38  -3.63
iter:  13 17:00:00 -4523.780098c -5.91  -3.76
iter:  14 17:00:56 -4523.779809c -5.41  -3.89
iter:  15 17:01:48 -4523.780075c -6.49  -3.95
iter:  16 17:02:38 -4523.780134c -6.98  -4.11c
iter:  17 17:03:27 -4523.780752c -6.46  -4.22c
iter:  18 17:04:16 -4523.780827c -7.21  -4.26c
iter:  19 17:05:06 -4523.780567c -7.06  -4.26c
iter:  20 17:06:02 -4523.780605c -7.29  -4.46c
iter:  21 17:06:57 -4523.780372c -7.66c -4.44c

Converged after 21 iterations.

Dipole moment: (-14.221712, -3.887234, 1.257057) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +523.968885
Potential:     -548.210426
External:        +0.000000
XC:            -4498.519494
Entropy (-ST):   -0.587542
Local:           -0.725566
--------------------------
Free energy:   -4524.074143
Extrapolated:  -4523.780372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.62193    1.34288
  0   338      0.74307    0.75666
  0   339      0.80089    0.50896
  0   340      0.95177    0.14039

  1   337      0.31377    1.95608
  1   338      0.36506    1.92771
  1   339      0.56846    1.55439
  1   340      0.67042    1.11443


Fermi level: 0.69340

No gap

Forces in eV/Ang:
  0 Cu    0.13849   -0.04267   -0.05735
  1 Cu   -0.23891    0.07585    0.50362
  2 Cu   -0.00397    0.02349   -0.02830
  3 Cu    0.08787   -0.00440    0.14582
  4 Cu    0.17539   -0.15947   -0.28323
  5 Cu    0.13358    0.01372   -0.00730
  6 Cu   -0.15800   -0.00263   -0.37669
  7 Cu   -0.02766    0.28162   -0.22479
  8 Cu    0.00156    0.06044    0.16458
  9 Cu    0.00042   -0.01928   -0.05192
 10 Cu    0.01607    0.07652    0.13660
 11 Cu   -0.05666   -0.03991    0.10678
 12 Cu    0.08496   -0.03291    0.02477
 13 Cu   -0.11616   -0.06969    0.10681
 14 Cu   -0.03901   -0.04904   -0.04898
 15 Cu   -0.04086    0.05990    0.08595
 16 Cu    0.05585   -0.00102    0.00618
 17 Cu   -0.01046   -0.07418   -0.00150
 18 Cu   -0.03369   -0.07432   -0.18739
 19 Cu   -0.04063   -0.05644    0.17109
 20 Cu    0.01454   -0.16894   -0.48331
 21 Cu    0.21712    0.11179   -0.00852
 22 Cu   -0.02606    0.05465   -0.13517
 23 Cu   -0.14612    0.14483   -0.02542
 24 Cu   -0.05319   -0.04717   -0.13858
 25 Cu    0.15523   -0.06398   -0.01093
 26 Cu    0.09075    0.07360   -0.19512
 27 Cu   -0.09637   -0.03573   -0.01067
 28 Cu   -0.00753    0.03543   -0.12271
 29 Cu   -0.04436   -0.09543   -0.00511
 30 Cu    0.00251    0.02307    0.05816
 31 Cu    0.00521    0.14722    0.10309
 32 Cu    0.14689   -0.06470    0.03245
 33 Cu   -0.11163   -0.08351    0.09025
 34 Cu   -0.04402    0.10594    0.14567
 35 Cu    0.02793   -0.02204   -0.49075
 36 Cu    0.00624   -0.04388   -0.29590
 37 Cu    0.29235    0.06851    0.24270
 38 Cu   -0.08121   -0.02752   -0.06136
 39 Cu   -0.11069    0.01304    0.02926
 40 Cu   -0.02448   -0.00227    0.03470
 41 Cu    0.05242   -0.01246   -0.06244
 42 Cu    0.01049    0.01238    0.14455
 43 Cu    0.14650   -0.03401   -0.01037
 44 Cu   -0.05146    0.00464    0.09591
 45 Cu    0.03657   -0.07148    0.18073
 46 Cu   -0.07537    0.02293   -0.06555
 47 Cu    0.08263    0.00812    0.07247
 48 Cu   -0.08243    0.17323    0.14220
 49 Cu   -0.06976    0.03524    0.01073
 50 Cu    0.03840   -0.04782   -0.13257
 51 Cu    0.00535    0.02419    0.19507
 52 Cu   -0.04603   -0.01313    0.10901
 53 Cu    0.00984    0.10193    0.23154
 54 Cl   -0.01632   -0.16390    0.31369
 55 Cl    0.01386   -0.10291   -0.13631
 56 Cl    0.01953    0.01937    0.03359
 57 Cl   -0.14571    0.13119   -0.29404
 58 Cl    0.23211    0.13463    0.03763
 59 Cl    0.01412   -0.07178   -0.05420
 60 Cl   -0.03951    0.01629    0.13617
 61 Cl   -0.01609   -0.03495   -0.33990
 62 Cl   -0.17248   -0.05608    0.02606
 63 Cl   -0.02908   -0.03509   -0.10154
 64 Cl   -0.02447    0.07149    0.33046
 65 Cl   -0.03486   -0.21463    0.20021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.861050   -0.019263   10.187467    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.318612    2.222180   10.147827    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.263342   -0.076524   10.173746    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.573126    2.215592   10.062871    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.874731    3.014608   12.169761    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.558697    0.741032   12.185324    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.527525    2.999979   12.185214    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.230657    0.688848   12.161702    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.520864    1.485822   14.240241    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815896    3.777046   14.273582    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.905390    1.502421   14.257224    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.223232    3.777347   14.268665    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.878880    0.045156   16.416605    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.226825    2.299375   16.371364    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271193    0.039496   16.431440    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587001    2.270493   16.373477    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.879096    3.038511   18.496027    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.590521    0.801424   18.654013    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509726    3.049250   18.514124    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.224370    0.830601   18.500864    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.538695    1.623919   21.647166    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.716457    3.785193   20.544422    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.963468    1.536495   20.706198    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.288820    3.773979   20.536064    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.473299    4.290106    8.665815    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.887429    4.494579    9.976806    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204493    5.221653   12.189240    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.814851    5.246155   12.165108    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.136449    6.017205   14.275675    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516277    6.069936   14.305527    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.501696    4.569278   16.411303    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900155    4.529336   16.366456    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.217353    5.353703   18.542229    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814427    5.359694   18.522349    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.157007    6.106277   20.545235    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.506131    6.101324   20.969540    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.456170    0.123442    9.027087    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.710712    2.189320   10.082619    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.134651    3.026722   12.132351    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.803567    0.712616   12.133176    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.113109    1.529175   14.280980    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434508    3.777700   14.266609    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505263    0.008920   16.353156    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.780703    2.294061   16.394597    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.137440    3.056917   18.468279    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802681    0.836572   18.516131    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.083189    1.560205   20.689135    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.411292    3.815474   20.566403    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.069350    4.513274    9.969997    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.445993    5.277499   12.030611    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748573    6.049842   14.271151    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.116887    4.548698   16.366114    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.444413    5.334091   18.465178    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.719735    6.112169   20.549735    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.490985    2.367113   24.510966    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.420567    3.961291    6.395796    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.843735    3.366278   22.464094    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.124846    2.610086    8.277767    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.259901    5.965137    8.123302    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.470841    0.038821   22.688643    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.148331    3.394636   22.450092    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.910281    2.747778    8.275529    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.650097    5.922214    8.155833    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.542980    0.030745   22.689261    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.532583    4.310244   24.667367    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.536493    1.031486    6.858628    ( 0.0000,  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 17:08:20 -4528.907225  -1.73
iter:   2 17:09:09 -4540.889692  -1.71  -1.93
iter:   3 17:09:50 -4525.075446  -2.60  -1.54
iter:   4 17:10:38 -4524.444222  -2.81  -2.28
iter:   5 17:11:33 -4524.459834  -3.51  -2.40
iter:   6 17:12:27 -4524.102605  -3.53  -2.42
iter:   7 17:13:22 -4524.088854  -4.83  -2.77
iter:   8 17:14:15 -4524.041782c -3.90  -2.79
iter:   9 17:15:08 -4524.028007c -4.24  -2.85
iter:  10 17:15:58 -4524.017498c -4.19  -3.03
iter:  11 17:16:47 -4524.015755c -4.85  -3.07
iter:  12 17:17:37 -4524.014747c -5.16  -3.24
iter:  13 17:18:27 -4524.022042c -5.24  -3.37
iter:  14 17:19:17 -4524.017540c -5.61  -3.30
iter:  15 17:20:11 -4524.016791c -5.52  -3.46
iter:  16 17:21:01 -4524.016249c -5.72  -3.51
iter:  17 17:21:52 -4524.014500c -5.85  -3.72
iter:  18 17:22:41 -4524.014533c -6.31  -3.92
iter:  19 17:23:31 -4524.013393c -5.92  -4.02c
iter:  20 17:24:20 -4524.014733c -6.41  -3.83
iter:  21 17:25:10 -4524.014367c -6.83  -4.13c
iter:  22 17:26:00 -4524.014593c -6.93  -4.29c
iter:  23 17:26:51 -4524.014083c -7.20  -4.28c
iter:  24 17:27:41 -4524.014181c -7.60c -4.64c

Converged after 24 iterations.

Dipole moment: (-13.320092, -2.027404, 1.206279) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +521.723337
Potential:     -546.589416
External:        +0.000000
XC:            -4498.106155
Entropy (-ST):   -0.590760
Local:           -0.746567
--------------------------
Free energy:   -4524.309562
Extrapolated:  -4524.014181

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.58700    1.33478
  0   338      0.70878    0.74502
  0   339      0.76482    0.50634
  0   340      0.90989    0.14722

  1   337      0.28590    1.95209
  1   338      0.33745    1.92106
  1   339      0.52234    1.58595
  1   340      0.62189    1.17200


Fermi level: 0.65664

No gap

Forces in eV/Ang:
  0 Cu    0.07091   -0.05196   -0.12329
  1 Cu   -0.30855    0.07407    0.06849
  2 Cu    0.09793    0.11660    0.06697
  3 Cu    0.00590    0.02101   -0.01872
  4 Cu    0.08382   -0.03008   -0.13662
  5 Cu    0.04665   -0.01158    0.02944
  6 Cu   -0.02727    0.01660   -0.20079
  7 Cu    0.01693    0.14057   -0.05368
  8 Cu   -0.04536    0.05693    0.16938
  9 Cu   -0.02071   -0.01077   -0.00250
 10 Cu    0.01742    0.05828    0.08911
 11 Cu   -0.04203   -0.03955    0.05364
 12 Cu    0.04306   -0.06726    0.04060
 13 Cu   -0.11407   -0.07566    0.06018
 14 Cu    0.00366   -0.05281   -0.00262
 15 Cu   -0.02711    0.02182    0.07330
 16 Cu    0.03920   -0.00243   -0.00582
 17 Cu   -0.02238   -0.05773   -0.04696
 18 Cu   -0.01471    0.01034   -0.05845
 19 Cu    0.00001   -0.02654    0.15939
 20 Cu   -0.02475   -0.19402   -0.42362
 21 Cu    0.23029    0.09676   -0.05964
 22 Cu    0.00335    0.13117   -0.02373
 23 Cu   -0.19887    0.09106    0.03297
 24 Cu    0.03039   -0.11420   -0.11903
 25 Cu    0.10283   -0.05890    0.06323
 26 Cu    0.06687    0.04215   -0.15498
 27 Cu   -0.06079   -0.02742   -0.01539
 28 Cu    0.00164    0.10132   -0.14686
 29 Cu   -0.02812   -0.10152   -0.02715
 30 Cu    0.02920    0.02981   -0.05448
 31 Cu   -0.00556    0.11060    0.11332
 32 Cu    0.08848   -0.05449    0.04170
 33 Cu   -0.10553   -0.08368    0.11201
 34 Cu    0.01829    0.05328    0.18732
 35 Cu    0.00441   -0.03759   -0.33203
 36 Cu    0.00605   -0.00830   -0.18775
 37 Cu    0.20336    0.04281    0.19879
 38 Cu   -0.04806   -0.00343    0.01454
 39 Cu   -0.08557    0.07566    0.04799
 40 Cu    0.03234   -0.03012   -0.01663
 41 Cu    0.04512    0.01263   -0.06023
 42 Cu    0.00921    0.06130    0.17009
 43 Cu    0.13247   -0.02698   -0.04196
 44 Cu   -0.03821   -0.04705    0.11525
 45 Cu   -0.01162   -0.04735    0.14710
 46 Cu   -0.03774    0.03929   -0.01659
 47 Cu    0.08902    0.02846    0.13121
 48 Cu   -0.05670    0.07877    0.08865
 49 Cu   -0.06186    0.01576   -0.01144
 50 Cu   -0.00402   -0.05422   -0.11214
 51 Cu   -0.01252    0.00581    0.12322
 52 Cu   -0.00163   -0.00292    0.16481
 53 Cu   -0.03599    0.03059    0.20241
 54 Cl   -0.03556   -1.33405    0.18149
 55 Cl    0.04489   -0.03090   -0.20728
 56 Cl   -0.00111    0.03893    0.04435
 57 Cl   -0.08012    0.10314   -0.03439
 58 Cl    0.10925   -0.00392    0.05933
 59 Cl    0.04674   -0.05074   -0.23020
 60 Cl   -0.00557    0.02335    0.06212
 61 Cl    0.02003    0.01193   -0.26990
 62 Cl   -0.15480   -0.06434   -0.12757
 63 Cl   -0.05279   -0.03479   -0.22031
 64 Cl    0.00695    1.26187    0.34126
 65 Cl    0.02540   -0.15140    0.10869

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.885871   -0.006027   10.202772    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.297486    2.232279   10.161707    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.256645   -0.066003   10.174861    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.609263    2.227163   10.071034    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.900698    2.988761   12.135035    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.574387    0.745289   12.192726    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.504304    3.013807   12.139879    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.225559    0.725491   12.146441    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.524502    1.496874   14.247367    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814711    3.771399   14.261085    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.906269    1.510838   14.283092    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.221477    3.773923   14.279172    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889317    0.048391   16.418601    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.217329    2.295264   16.396904    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.265023    0.037180   16.418957    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578697    2.290734   16.392651    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.883591    3.046610   18.504953    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585097    0.807335   18.642246    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508844    3.012412   18.514614    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215249    0.810961   18.521249    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.543633    1.591077   21.577947    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.723683    3.807826   20.572658    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.951476    1.540085   20.691752    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.274755    3.802503   20.544671    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.443093    4.264069    8.541228    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.909519    4.483830    9.959222    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.210907    5.229474   12.168065    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800431    5.246663   12.171347    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.138434    6.013063   14.259515    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512319    6.061245   14.313947    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.502237    4.565512   16.438360    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900877    4.553049   16.373428    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.229713    5.346867   18.552686    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.800243    5.348370   18.539303    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.145562    6.123644   20.578502    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.515547    6.100461   20.817509    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.455062    0.144458    8.924302    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.748663    2.196839   10.084966    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121715    3.017786   12.112343    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.785490    0.707258   12.132668    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.106063    1.534535   14.288426    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.442745    3.767241   14.251244    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507794    0.006103   16.360033    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.794110    2.290472   16.405958    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.125839    3.071993   18.489903    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.814680    0.815471   18.539279    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.067386    1.571198   20.688155    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.420087    3.818693   20.594038    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.061720    4.546775    9.984652    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439035    5.271668   12.032854    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.756161    6.045346   14.248445    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.117098    4.557497   16.386904    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.438581    5.336306   18.487475    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.717533    6.132415   20.595210    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.471965    2.302631   24.655045    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.442914    3.941831    6.304693    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.819891    3.318767   22.486648    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.137097    2.653308    8.235679    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.281892    6.008370    8.128979    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.463566    0.014273   22.691259    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.172066    3.356681   22.465014    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.901761    2.760426    8.253282    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.661117    5.934633    8.157912    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.541643    0.015947   22.686851    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.535043    4.322629   24.866969    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.508454    0.994550    6.831259    ( 0.0000,  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 17:29:00 -4533.228739  -1.47
iter:   2 17:29:54 -4576.034181  -1.23  -1.77
iter:   3 17:30:44 -4529.636025  -2.12  -1.33
iter:   4 17:31:33 -4528.577988  -3.53  -1.92
iter:   5 17:32:26 -4528.810462  -4.55  -1.96
iter:   6 17:33:16 -4528.376888  -2.80  -1.95
iter:   7 17:34:04 -4525.928141  -2.24  -1.96
iter:   8 17:34:53 -4525.587553  -3.12  -2.20
iter:   9 17:35:42 -4524.714479  -2.73  -2.23
iter:  10 17:36:30 -4524.920433  -2.99  -2.50
iter:  11 17:37:20 -4524.440600  -3.63  -2.30
iter:  12 17:38:09 -4524.436675  -3.67  -2.71
iter:  13 17:38:57 -4524.327565c -4.50  -2.54
iter:  14 17:39:46 -4524.296275c -3.68  -2.77
iter:  15 17:40:36 -4524.307719c -4.30  -2.96
iter:  16 17:41:25 -4524.284337c -4.27  -2.93
iter:  17 17:42:14 -4524.270393c -4.80  -2.94
iter:  18 17:43:02 -4524.268910c -4.90  -3.25
iter:  19 17:43:52 -4524.279099c -5.05  -3.40
iter:  20 17:44:40 -4524.274854c -5.61  -3.26
iter:  21 17:45:30 -4524.272923c -5.50  -3.48
iter:  22 17:46:19 -4524.269045c -5.95  -3.64
iter:  23 17:47:05 -4524.269442c -6.46  -3.83
iter:  24 17:47:47 -4524.269266c -6.58  -4.01c
iter:  25 17:48:32 -4524.269713c -6.18  -4.12c
iter:  26 17:49:24 -4524.269753c -6.98  -4.32c
iter:  27 17:50:13 -4524.269492c -6.88  -4.33c
iter:  28 17:51:02 -4524.269831c -7.51c -4.59c

Converged after 28 iterations.

Dipole moment: (-11.587839, 0.504315, 1.100550) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +516.525684
Potential:     -542.991255
External:        +0.000000
XC:            -4496.766959
Entropy (-ST):   -0.596229
Local:           -0.739186
--------------------------
Free energy:   -4524.567945
Extrapolated:  -4524.269831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.54743    1.33334
  0   338      0.67220    0.72961
  0   339      0.72287    0.51415
  0   340      0.86149    0.15925

  1   337      0.24842    1.95095
  1   338      0.30748    1.91317
  1   339      0.46835    1.63034
  1   340      0.57422    1.20948


Fermi level: 0.61675

No gap

Forces in eV/Ang:
  0 Cu   -0.04056   -0.06466   -0.18548
  1 Cu   -0.07914    0.01894   -0.37815
  2 Cu    0.17098    0.17448    0.09861
  3 Cu   -0.17330    0.02871   -0.20441
  4 Cu   -0.10349    0.19173    0.15724
  5 Cu   -0.08291   -0.02413    0.04919
  6 Cu    0.17279    0.01853    0.08695
  7 Cu    0.08446   -0.08377    0.18493
  8 Cu   -0.08750    0.02721    0.13229
  9 Cu   -0.01900    0.01005    0.07829
 10 Cu    0.00334    0.01067    0.00096
 11 Cu   -0.01757   -0.02279   -0.02123
 12 Cu   -0.02987   -0.10011    0.05517
 13 Cu   -0.05915   -0.04318   -0.01707
 14 Cu    0.06062   -0.03668    0.06714
 15 Cu    0.00328   -0.03382    0.02516
 16 Cu   -0.00988   -0.00183   -0.00446
 17 Cu   -0.02353    0.01275   -0.12678
 18 Cu    0.00459    0.12092    0.15184
 19 Cu    0.04107    0.00915    0.10206
 20 Cu   -0.07803   -0.14526   -0.40361
 21 Cu    0.14289    0.02219   -0.13703
 22 Cu    0.00515    0.16868    0.07427
 23 Cu   -0.11509   -0.01175    0.01762
 24 Cu    0.11856   -0.15791   -0.09344
 25 Cu    0.02656    0.03625    0.12155
 26 Cu   -0.00839   -0.00458   -0.04133
 27 Cu    0.01646    0.00408   -0.02087
 28 Cu    0.02425    0.13798   -0.07190
 29 Cu    0.00833   -0.06948   -0.03413
 30 Cu    0.04656    0.00917   -0.17847
 31 Cu   -0.01768    0.01312    0.08606
 32 Cu   -0.05243   -0.02572   -0.00088
 33 Cu   -0.01359   -0.04721    0.06497
 34 Cu    0.11946   -0.05810    0.11864
 35 Cu   -0.05186    0.02304   -0.10700
 36 Cu    0.03407   -0.04075    0.16064
 37 Cu   -0.06255    0.00558    0.10667
 38 Cu    0.03136    0.03106    0.12060
 39 Cu   -0.01649    0.13379    0.04422
 40 Cu    0.09784   -0.05915   -0.06149
 41 Cu    0.00960    0.04937   -0.01243
 42 Cu    0.00101    0.09832    0.13487
 43 Cu    0.05489   -0.00832   -0.04991
 44 Cu    0.01216   -0.09906    0.11240
 45 Cu   -0.06650   -0.00549    0.05002
 46 Cu    0.06390    0.03079    0.01624
 47 Cu    0.04668    0.05262    0.13039
 48 Cu    0.00033   -0.05894   -0.01725
 49 Cu   -0.01816   -0.00584   -0.03919
 50 Cu   -0.07321   -0.03502   -0.01786
 51 Cu   -0.02647   -0.00587   -0.01389
 52 Cu    0.04062   -0.00590    0.20746
 53 Cu   -0.09115   -0.10363    0.03219
 54 Cl    0.00838    0.22441    0.27060
 55 Cl    0.06716    0.07423   -0.26608
 56 Cl   -0.00667    0.07345    0.07424
 57 Cl   -0.05584    0.05932    0.13877
 58 Cl   -0.14157   -0.22779    0.08137
 59 Cl    0.05083   -0.01989   -0.22749
 60 Cl    0.00326    0.02535    0.05735
 61 Cl    0.05321    0.04978   -0.13100
 62 Cl   -0.04389   -0.06131   -0.18068
 63 Cl   -0.04732   -0.03290   -0.14858
 64 Cl   -0.02381   -0.28568    0.11641
 65 Cl    0.11128    0.04536   -0.22710

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.886001    0.005740   10.202849    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.293239    2.237002   10.135186    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.256143   -0.052465   10.194441    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.612910    2.237534   10.060366    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.908995    2.990546   12.125070    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.574289    0.749321   12.203914    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512267    3.009791   12.133853    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.223949    0.729440   12.153612    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.522569    1.497043   14.258535    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.813927    3.771695   14.262448    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.908787    1.517088   14.290886    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.224681    3.770654   14.283217    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891831    0.046089   16.423728    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.213328    2.292622   16.405429    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.261618    0.035851   16.418371    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.574037    2.295436   16.397304    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.884606    3.049412   18.505354    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.579581    0.815750   18.626593    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506717    3.014053   18.534812    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215966    0.808507   18.533409    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.542925    1.580142   21.544899    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.726986    3.819133   20.609706    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.946655    1.547006   20.684800    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.260838    3.813316   20.564698    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.431700    4.218555    8.423097    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.912133    4.496459    9.950354    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.216795    5.224660   12.162327    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.796453    5.245215   12.171754    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.140823    6.015911   14.252898    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512918    6.058574   14.316202    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504251    4.569725   16.443392    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900715    4.559315   16.377299    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.229972    5.341809   18.556705    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.794124    5.342464   18.556952    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.152146    6.121811   20.595054    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509822    6.098622   20.733100    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.458505    0.171095    8.850323    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.758142    2.200326   10.074521    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.118418    3.019417   12.107769    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.775066    0.714438   12.134894    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.106501    1.536987   14.286970    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.448414    3.765708   14.243316    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507743    0.007606   16.369150    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.796529    2.291755   16.407854    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.115544    3.077598   18.503416    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.812000    0.815352   18.547412    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.063957    1.578611   20.684900    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.422973    3.819008   20.610408    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.056397    4.558574    9.984611    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437543    5.267299   12.032598    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.758622    6.041842   14.239356    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.114152    4.558722   16.393308    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.438697    5.335613   18.497831    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.710597    6.134324   20.604328    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.457612    2.277106   24.818305    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.469446    3.942243    6.181991    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.806374    3.281228   22.527016    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.147411    2.701448    8.219386    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.274324    6.028464    8.145373    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.465043   -0.005942   22.683482    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.192199    3.323769   22.493347    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.895946    2.788649    8.228362    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.712551    5.959377    8.145943    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.521786    0.002436   22.684406    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.536554    4.270858   25.060146    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.497207    0.963395    6.747914    ( 0.0000,  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 17:52:20 -4530.921542  -1.75
iter:   2 17:53:08 -4552.073754  -1.52  -1.87
iter:   3 17:53:58 -4526.389614  -2.37  -1.44
iter:   4 17:54:49 -4524.895931  -2.67  -2.16
iter:   5 17:55:39 -4524.906664  -3.14  -2.42
iter:   6 17:56:28 -4524.539000  -3.75  -2.44
iter:   7 17:57:17 -4524.496303  -4.63  -2.76
iter:   8 17:58:07 -4524.439755c -4.00  -2.83
iter:   9 17:58:56 -4524.444024c -4.06  -2.96
iter:  10 17:59:48 -4524.426998c -4.48  -3.02
iter:  11 18:00:46 -4524.428084c -4.70  -3.11
iter:  12 18:01:41 -4524.428520c -4.81  -3.30
iter:  13 18:02:35 -4524.428412c -4.78  -3.10
iter:  14 18:03:30 -4524.426267c -5.88  -3.43
iter:  15 18:04:24 -4524.424339c -5.61  -3.55
iter:  16 18:05:20 -4524.424442c -6.24  -3.77
iter:  17 18:06:17 -4524.424675c -6.21  -3.85
iter:  18 18:07:07 -4524.422636c -6.40  -3.96
iter:  19 18:07:58 -4524.423994c -6.39  -3.91
iter:  20 18:08:47 -4524.423714c -7.17  -4.21c
iter:  21 18:09:36 -4524.423255c -7.18  -4.32c
iter:  22 18:10:26 -4524.423294c -8.08c -4.19c

Converged after 22 iterations.

Dipole moment: (-10.932349, 2.238957, 1.097969) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +514.256446
Potential:     -541.524277
External:        +0.000000
XC:            -4496.112751
Entropy (-ST):   -0.605893
Local:           -0.739766
--------------------------
Free energy:   -4524.726240
Extrapolated:  -4524.423294

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.51145    1.33156
  0   338      0.63174    0.74866
  0   339      0.68797    0.50854
  0   340      0.81985    0.16714

  1   337      0.21203    1.95096
  1   338      0.29507    1.89094
  1   339      0.42393    1.65397
  1   340      0.53128    1.24062


Fermi level: 0.58037

No gap

Forces in eV/Ang:
  0 Cu   -0.05858   -0.02204   -0.04882
  1 Cu    0.02495   -0.01728   -0.21131
  2 Cu    0.12649    0.14387   -0.03876
  3 Cu   -0.20593    0.02812   -0.16212
  4 Cu   -0.11828    0.17225    0.16149
  5 Cu   -0.06425   -0.01016   -0.00092
  6 Cu    0.10739    0.00548    0.07094
  7 Cu    0.06567   -0.05460    0.11504
  8 Cu   -0.06794    0.02454    0.10104
  9 Cu    0.00356    0.01251    0.07676
 10 Cu   -0.01721   -0.01592   -0.01635
 11 Cu   -0.02107   -0.00687   -0.04437
 12 Cu   -0.04091   -0.09264    0.04501
 13 Cu   -0.02557   -0.01288   -0.00812
 14 Cu    0.06873   -0.02264    0.05794
 15 Cu    0.01014   -0.03342    0.00342
 16 Cu   -0.03089    0.00494    0.02411
 17 Cu   -0.01033    0.03561   -0.13903
 18 Cu    0.01381    0.10748    0.14829
 19 Cu    0.02984    0.00676    0.08164
 20 Cu   -0.08523   -0.12889   -0.38761
 21 Cu    0.13444   -0.01313   -0.14419
 22 Cu   -0.00461    0.11487    0.11599
 23 Cu   -0.07272   -0.03259   -0.00379
 24 Cu    0.12850   -0.20825   -0.21011
 25 Cu    0.02383    0.09432    0.12723
 26 Cu   -0.03969    0.00698   -0.00508
 27 Cu    0.03868    0.03548   -0.03072
 28 Cu    0.02431    0.11251   -0.01818
 29 Cu    0.01509   -0.04845   -0.03606
 30 Cu    0.03605   -0.03186   -0.17493
 31 Cu   -0.02614   -0.01309    0.05449
 32 Cu   -0.11157   -0.01597   -0.05359
 33 Cu    0.04988   -0.03122   -0.01837
 34 Cu    0.08395   -0.06258    0.07665
 35 Cu   -0.04014    0.07525    0.08185
 36 Cu    0.09518   -0.05431    0.17239
 37 Cu   -0.08832   -0.00095    0.07652
 38 Cu    0.06571    0.02276    0.10970
 39 Cu    0.01575    0.10819    0.04406
 40 Cu    0.09033   -0.06588   -0.04528
 41 Cu   -0.01609    0.05922    0.02139
 42 Cu   -0.00136    0.08173    0.10026
 43 Cu    0.02269   -0.00085   -0.01310
 44 Cu    0.04568   -0.09427    0.09832
 45 Cu   -0.06370   -0.00524    0.02028
 46 Cu    0.08630   -0.00105    0.06049
 47 Cu    0.02611    0.03737    0.14247
 48 Cu    0.02548   -0.08044   -0.01630
 49 Cu    0.00232    0.01251   -0.05132
 50 Cu   -0.08285   -0.01438    0.02165
 51 Cu   -0.00496    0.00473   -0.04145
 52 Cu    0.02401   -0.01414    0.19953
 53 Cu   -0.05845   -0.11790    0.00452
 54 Cl    0.00295   -0.07882    0.20935
 55 Cl    0.05736    0.07088   -0.18667
 56 Cl   -0.04252    0.10428    0.02403
 57 Cl   -0.03195    0.03347    0.02664
 58 Cl   -0.17315   -0.27605   -0.01728
 59 Cl    0.03443   -0.00509   -0.19881
 60 Cl    0.02526    0.03235    0.05375
 61 Cl    0.00338    0.02367   -0.07284
 62 Cl   -0.04806   -0.01850   -0.05437
 63 Cl   -0.04964   -0.03437   -0.13000
 64 Cl   -0.01262    0.03944    0.10164
 65 Cl    0.11735    0.11852   -0.22044

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                       Cl                     
                     Cl                       
                                              
                                              
                Cl      Cu  ClCu     Cu       
               Cl        Cl                   
                   CuCu  Cu     Cu            
               Cu   Cu     Cu    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     Cu   Cu               
            Cu    Cul    Cu Cl                
       Cu     Cu      Cu                      
                Cl          Cl                
                    Cu                        
                      Cl                      
                     Cl                       
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.886132    0.017506   10.202927    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.288992    2.241724   10.108665    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.255641   -0.038928   10.214022    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.616557    2.247905   10.049697    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.917292    2.992332   12.115106    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.574190    0.753352   12.215101    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.520229    3.005775   12.127826    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.222339    0.733389   12.160784    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.520637    1.497211   14.269702    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.813143    3.771991   14.263811    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.911304    1.523337   14.298680    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.227884    3.767384   14.287262    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894345    0.043787   16.428855    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.209326    2.289980   16.413954    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.258213    0.034522   16.417785    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.569376    2.300138   16.401957    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.885622    3.052213   18.505755    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.574065    0.824166   18.610939    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.504591    3.015694   18.555010    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.216682    0.806054   18.545569    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.542216    1.569207   21.511851    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.730289    3.830440   20.646753    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.941835    1.553927   20.677847    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.246921    3.824128   20.584725    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.420307    4.173040    8.304966    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.914747    4.509087    9.941485    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.222684    5.219845   12.156589    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.792475    5.243766   12.172162    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.143211    6.018760   14.246282    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513517    6.055904   14.318458    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506265    4.573937   16.448423    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900552    4.565582   16.381171    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.230231    5.336751   18.560723    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.788005    5.336557   18.574601    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.158731    6.119979   20.611605    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.504097    6.096784   20.648691    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.461947    0.197731    8.776344    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.767620    2.203814   10.064077    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.115121    3.021048   12.103195    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.764641    0.721617   12.137120    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.106940    1.539440   14.285514    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.454083    3.764176   14.235387    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507692    0.009110   16.378268    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.798949    2.293037   16.409749    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.105250    3.083203   18.516929    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809320    0.815234   18.555546    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.060528    1.586024   20.681646    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.425859    3.819323   20.626777    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.051073    4.570373    9.984570    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436051    5.262930   12.032342    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.761082    6.038338   14.230266    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.111206    4.559947   16.399711    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.438812    5.334920   18.508186    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.703661    6.136234   20.613445    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.443260    2.251581   24.981566    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.495978    3.942654    6.059289    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.792856    3.243690   22.567383    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.157726    2.749588    8.203093    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.266756    6.048559    8.161768    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.466520   -0.026157   22.675706    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.212333    3.290856   22.521680    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.890132    2.816871    8.203441    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.763986    5.984120    8.133975    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.501930   -0.011075   22.681961    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.538066    4.219087   25.253323    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.485961    0.932239    6.664570    ( 0.0000,  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 18:11:44 -4534.062843  -1.69
iter:   2 18:12:35 -4570.905335  -1.27  -1.78
iter:   3 18:13:24 -4527.253866  -1.99  -1.34
iter:   4 18:14:14 -4525.405527  -2.58  -2.14
iter:   5 18:15:10 -4525.406911  -3.01  -2.34
iter:   6 18:16:07 -4524.886343  -3.17  -2.33
iter:   7 18:17:00 -4524.673658  -4.04  -2.55
iter:   8 18:17:58 -4524.612439c -3.90  -2.73
iter:   9 18:18:51 -4524.542256c -3.96  -2.65
iter:  10 18:19:44 -4524.513019c -3.91  -2.88
iter:  11 18:20:33 -4524.511187c -4.36  -3.05
iter:  12 18:21:22 -4524.506672c -4.90  -3.08
iter:  13 18:22:12 -4524.509556c -4.98  -3.15
iter:  14 18:23:00 -4524.524192c -4.64  -3.09
iter:  15 18:23:49 -4524.511201c -5.44  -3.20
iter:  16 18:24:43 -4524.505278c -5.43  -3.39
iter:  17 18:25:38 -4524.508053c -5.29  -3.58
iter:  18 18:26:27 -4524.506605c -6.18  -3.62
iter:  19 18:27:19 -4524.505838c -6.25  -3.85
iter:  20 18:28:07 -4524.504482c -6.61  -4.13c
iter:  21 18:28:56 -4524.505108c -6.90  -4.02c
iter:  22 18:29:46 -4524.505487c -7.17  -4.27c
iter:  23 18:30:34 -4524.505324c -6.78  -4.28c
iter:  24 18:31:31 -4524.505660c -7.38  -4.58c
iter:  25 18:32:21 -4524.505089c -7.64c -4.37c

Converged after 25 iterations.

Dipole moment: (-9.874505, 4.047801, 1.091717) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +512.535750
Potential:     -540.364778
External:        +0.000000
XC:            -4495.618491
Entropy (-ST):   -0.613769
Local:           -0.750686
--------------------------
Free energy:   -4524.811973
Extrapolated:  -4524.505089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.47627    1.32954
  0   338      0.59472    0.75514
  0   339      0.65552    0.49654
  0   340      0.78099    0.17214

  1   337      0.17582    1.95123
  1   338      0.27997    1.86772
  1   339      0.38357    1.66728
  1   340      0.49047    1.26485


Fermi level: 0.54473

No gap

Forces in eV/Ang:
  0 Cu   -0.08172    0.02370    0.09095
  1 Cu    0.11991   -0.04953   -0.06653
  2 Cu    0.08759    0.11007   -0.18101
  3 Cu   -0.23705    0.03157   -0.12318
  4 Cu   -0.13054    0.15604    0.16820
  5 Cu   -0.04254    0.00347   -0.04260
  6 Cu    0.04424   -0.00427    0.05547
  7 Cu    0.04607   -0.02888    0.05663
  8 Cu   -0.04905    0.02122    0.08023
  9 Cu    0.02401    0.01395    0.08461
 10 Cu   -0.03848   -0.04177   -0.02452
 11 Cu   -0.02302    0.00851   -0.05693
 12 Cu   -0.04803   -0.08515    0.03962
 13 Cu    0.00496    0.01499    0.00895
 14 Cu    0.07258   -0.00818    0.05104
 15 Cu    0.01609   -0.02796   -0.00910
 16 Cu   -0.04943    0.01581    0.05745
 17 Cu    0.00165    0.07325   -0.16703
 18 Cu    0.01975    0.09051    0.14856
 19 Cu    0.02150    0.00263    0.06825
 20 Cu   -0.09452   -0.10239   -0.37981
 21 Cu    0.13389   -0.03927   -0.13199
 22 Cu   -0.02125    0.06535    0.15591
 23 Cu   -0.04220   -0.04587   -0.01097
 24 Cu    0.13607   -0.24193   -0.33555
 25 Cu    0.01973    0.15252    0.13331
 26 Cu   -0.07095    0.01445    0.03454
 27 Cu    0.06206    0.06510   -0.03372
 28 Cu    0.02671    0.08658    0.03917
 29 Cu    0.02090   -0.02909   -0.02871
 30 Cu    0.02632   -0.07198   -0.16146
 31 Cu   -0.03497   -0.03791    0.03162
 32 Cu   -0.19550   -0.02179   -0.13284
 33 Cu    0.14181   -0.03336   -0.13200
 34 Cu    0.04810   -0.07632    0.02527
 35 Cu   -0.03271    0.13228    0.33880
 36 Cu    0.15194   -0.06108    0.16245
 37 Cu   -0.10859   -0.00399    0.04150
 38 Cu    0.09912    0.01728    0.10367
 39 Cu    0.04560    0.08372    0.05076
 40 Cu    0.08322   -0.07076   -0.02087
 41 Cu   -0.04027    0.06842    0.06134
 42 Cu   -0.00440    0.06605    0.07893
 43 Cu   -0.00629    0.00595    0.02882
 44 Cu    0.07583   -0.08579    0.09109
 45 Cu   -0.06425   -0.00585   -0.00220
 46 Cu    0.11320   -0.02878    0.10581
 47 Cu    0.00566    0.02432    0.15460
 48 Cu    0.04968   -0.10166   -0.01862
 49 Cu    0.02262    0.02954   -0.06357
 50 Cu   -0.09348    0.00392    0.06352
 51 Cu    0.01502    0.01467   -0.05811
 52 Cu    0.00781   -0.02104    0.19082
 53 Cu   -0.02333   -0.14033   -0.02769
 54 Cl   -0.01767   -0.49440    0.12379
 55 Cl    0.04874    0.09221   -0.08490
 56 Cl   -0.05655    0.13716   -0.07422
 57 Cl   -0.03024   -0.00114   -0.09089
 58 Cl   -0.18879   -0.32475   -0.11709
 59 Cl    0.00055    0.01481   -0.17317
 60 Cl    0.02950    0.03918    0.00351
 61 Cl   -0.04015   -0.00236   -0.02248
 62 Cl   -0.05800    0.02324    0.08492
 63 Cl   -0.03621   -0.03221   -0.12260
 64 Cl    0.00963    0.45823    0.12642
 65 Cl    0.12040    0.15840   -0.20610

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.884567    0.029904   10.213714    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.296714    2.240843   10.095166    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.257774   -0.023988   10.216378    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.607541    2.256849   10.040602    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.918694    3.000638   12.116052    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.573633    0.757402   12.222872    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.526836    3.002315   12.124802    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.222749    0.738327   12.167122    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517242    1.498746   14.283532    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814109    3.773062   14.269802    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.910854    1.526236   14.305196    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.228892    3.765663   14.288904    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894107    0.037929   16.434798    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206287    2.289146   16.421291    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.258978    0.033348   16.419487    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.566244    2.303554   16.405074    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.884656    3.054459   18.509198    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.570135    0.836910   18.591218    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.502723    3.020865   18.574045    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.216528    0.804076   18.558812    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.536572    1.555016   21.476093    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.737645    3.839385   20.669274    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.937469    1.559841   20.682524    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.236653    3.833067   20.599524    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.417231    4.118174    8.163938    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.919895    4.529942    9.941097    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.223131    5.217822   12.154665    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.792920    5.246485   12.172169    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.146635    6.025001   14.243956    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514820    6.052222   14.319333    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508604    4.573398   16.444857    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898197    4.569251   16.385631    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.219436    5.330453   18.554211    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.791791    5.329776   18.577569    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.163459    6.115593   20.624376    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.497175    6.101981   20.599597    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.474991    0.220390    8.705307    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.770596    2.205727   10.055758    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.116778    3.024318   12.104276    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.758429    0.731999   12.142742    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.111011    1.538116   14.284466    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.456007    3.766850   14.232775    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507174    0.013691   16.389717    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.800721    2.294318   16.412648    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.100514    3.083027   18.530876    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.804826    0.814366   18.561947    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.062377    1.587645   20.686583    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.427313    3.821288   20.644134    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.047238    4.577792    9.982612    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.435826    5.261122   12.027665    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.758112    6.036298   14.226275    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.110179    4.562477   16.402061    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.438275    5.333008   18.524623    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.698325    6.131554   20.620186    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.427096    2.219352   25.146800    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.525975    3.947620    5.935488    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.771424    3.209601   22.593182    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.170747    2.802441    8.183640    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.245640    6.056628    8.164852    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.471624   -0.049627   22.665292    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.231501    3.257728   22.545471    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.881619    2.844591    8.182471    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.807436    6.009000    8.131448    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.478414   -0.029143   22.677942    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.540169    4.180358   25.449526    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.483260    0.913640    6.571758    ( 0.0000,  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 18:33:40 -4532.923282  -1.71
iter:   2 18:34:30 -4556.137591  -1.45  -1.82
iter:   3 18:35:19 -4526.676169  -2.20  -1.41
iter:   4 18:36:08 -4525.465916  -2.64  -2.18
iter:   5 18:37:01 -4525.339145  -3.26  -2.36
iter:   6 18:37:50 -4524.871922  -3.28  -2.39
iter:   7 18:38:39 -4524.746927  -4.36  -2.64
iter:   8 18:39:27 -4524.661786c -3.88  -2.79
iter:   9 18:40:17 -4524.664661c -3.97  -2.84
iter:  10 18:41:06 -4524.638343c -4.62  -2.87
iter:  11 18:41:57 -4524.646565c -4.29  -3.06
iter:  12 18:42:47 -4524.626448c -4.70  -2.92
iter:  13 18:43:37 -4524.624959c -5.31  -3.14
iter:  14 18:44:29 -4524.629733c -4.97  -3.11
iter:  15 18:45:19 -4524.625334c -6.18  -3.45
iter:  16 18:46:08 -4524.623192c -5.72  -3.56
iter:  17 18:47:01 -4524.623219c -5.58  -3.63
iter:  18 18:47:50 -4524.626536c -5.66  -3.65
iter:  19 18:48:39 -4524.624015c -6.25  -3.68
iter:  20 18:49:23 -4524.623600c -6.39  -4.03c
iter:  21 18:50:09 -4524.623624c -7.47c -4.31c

Converged after 21 iterations.

Dipole moment: (-8.211090, 6.512314, 1.103430) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +509.423887
Potential:     -538.122260
External:        +0.000000
XC:            -4494.855873
Entropy (-ST):   -0.621107
Local:           -0.758824
--------------------------
Free energy:   -4524.934177
Extrapolated:  -4524.623624

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.45224    1.32814
  0   338      0.57095    0.75246
  0   339      0.63344    0.48814
  0   340      0.75283    0.17823

  1   337      0.14988    1.95198
  1   338      0.27415    1.84293
  1   339      0.36017    1.66465
  1   340      0.46180    1.28481


Fermi level: 0.52039

No gap

Forces in eV/Ang:
  0 Cu   -0.05057    0.02159    0.02844
  1 Cu    0.03824   -0.03973   -0.05425
  2 Cu    0.06767    0.10646   -0.12990
  3 Cu   -0.16217    0.05955   -0.08122
  4 Cu   -0.11658    0.10037    0.10339
  5 Cu   -0.04009    0.01286   -0.06917
  6 Cu    0.00650    0.02465    0.07025
  7 Cu    0.03214   -0.00520    0.03850
  8 Cu   -0.02120    0.02424    0.04481
  9 Cu    0.03593    0.00864    0.05028
 10 Cu   -0.04557   -0.05054   -0.02827
 11 Cu   -0.02624    0.01656   -0.05798
 12 Cu   -0.03960   -0.05056    0.02149
 13 Cu    0.01484    0.02713    0.03253
 14 Cu    0.05666    0.00093    0.02727
 15 Cu    0.02202   -0.01797   -0.02215
 16 Cu   -0.05195    0.01538    0.08209
 17 Cu    0.01249    0.03561   -0.10795
 18 Cu    0.02365    0.06225    0.12375
 19 Cu    0.00960    0.01786    0.05847
 20 Cu   -0.08556   -0.05497   -0.38228
 21 Cu    0.08416   -0.03977   -0.13681
 22 Cu   -0.03598    0.02474    0.13586
 23 Cu   -0.00182   -0.04528   -0.00951
 24 Cu    0.12190   -0.24713   -0.32186
 25 Cu    0.00279    0.11202    0.12337
 26 Cu   -0.06325    0.05017    0.03954
 27 Cu    0.06487    0.05193   -0.01377
 28 Cu    0.01421    0.05784    0.06723
 29 Cu    0.01607   -0.00896   -0.03279
 30 Cu    0.00525   -0.09052   -0.11644
 31 Cu   -0.03872   -0.04904    0.00771
 32 Cu   -0.16901   -0.00994   -0.13930
 33 Cu    0.13624   -0.02289   -0.16368
 34 Cu    0.01764   -0.09119   -0.06346
 35 Cu   -0.01429    0.12991    0.45201
 36 Cu    0.11536   -0.04803    0.04886
 37 Cu   -0.07838    0.00175    0.02824
 38 Cu    0.08859    0.01412    0.08418
 39 Cu    0.08891    0.03989    0.02462
 40 Cu    0.05387   -0.06022    0.00501
 41 Cu   -0.05397    0.06136    0.08531
 42 Cu   -0.00375    0.03587    0.06836
 43 Cu   -0.01468    0.00624    0.06706
 44 Cu    0.08520   -0.06683    0.06736
 45 Cu   -0.05080    0.00625    0.00399
 46 Cu    0.11544   -0.04842    0.10069
 47 Cu   -0.00329   -0.00183    0.14781
 48 Cu    0.05785   -0.08301   -0.02364
 49 Cu    0.02134    0.06117   -0.04803
 50 Cu   -0.07638    0.02387    0.08962
 51 Cu    0.04061    0.00831   -0.04472
 52 Cu   -0.01251   -0.02844    0.13876
 53 Cu    0.00780   -0.14556   -0.08482
 54 Cl   -0.02222   -0.44538    0.10482
 55 Cl    0.03452    0.09609   -0.17783
 56 Cl   -0.07830    0.16371   -0.06623
 57 Cl   -0.00715   -0.06996   -0.04725
 58 Cl   -0.11218   -0.24715   -0.03718
 59 Cl   -0.03952    0.03282   -0.05328
 60 Cl    0.05821    0.05990    0.00072
 61 Cl   -0.05898   -0.04465    0.01090
 62 Cl   -0.07460    0.01504    0.07727
 63 Cl   -0.02506   -0.02386   -0.04223
 64 Cl    0.01755    0.41844    0.13627
 65 Cl    0.09260    0.12805   -0.06835

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.883002    0.042302   10.224502    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.304436    2.239963   10.081668    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.259908   -0.009047   10.218735    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.598525    2.265793   10.031506    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.920097    3.008943   12.116999    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.573076    0.761451   12.230643    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.533443    2.998856   12.121777    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.223158    0.743264   12.173460    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513847    1.500281   14.297363    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815075    3.774133   14.275792    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.910404    1.529135   14.311712    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.229901    3.763941   14.290546    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893868    0.032071   16.440742    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203247    2.288312   16.428628    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.259743    0.032173   16.421190    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.563112    2.306971   16.408192    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.883690    3.056704   18.512641    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.566204    0.849655   18.571497    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500854    3.026037   18.593079    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.216373    0.802098   18.572054    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.530927    1.540825   21.440334    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.745001    3.848331   20.691796    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.933103    1.565755   20.687201    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.226385    3.842005   20.614323    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.414154    4.063308    8.022910    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.925043    4.550797    9.940709    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.223578    5.215798   12.152741    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.793366    5.249204   12.172176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.150059    6.031242   14.241631    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516122    6.048540   14.320208    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510942    4.572859   16.441291    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895841    4.572921   16.390091    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.208642    5.324155   18.547698    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.795577    5.322995   18.580538    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.168188    6.111208   20.637146    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.490252    6.107178   20.550502    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.488035    0.243050    8.634271    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.773572    2.207641   10.047440    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.118435    3.027588   12.105358    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.752218    0.742380   12.148363    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.115083    1.536793   14.283418    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.457931    3.769525   14.230163    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506656    0.018272   16.401165    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.802492    2.295599   16.415546    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.095778    3.082851   18.544823    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.800331    0.813499   18.568349    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.064226    1.589266   20.691520    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.428767    3.823253   20.661491    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.043403    4.585210    9.980653    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.435601    5.259314   12.022988    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.755142    6.034257   14.222284    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.109152    4.565007   16.404410    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.437737    5.331095   18.541060    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.692989    6.126874   20.626928    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.410933    2.187122   25.312035    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.555971    3.952586    5.811688    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.749992    3.175513   22.618981    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.183768    2.855293    8.164187    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.224524    6.064697    8.167936    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.476729   -0.073096   22.654879    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.250669    3.224600   22.569263    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.873106    2.872310    8.161500    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.850887    6.033879    8.128921    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.454899   -0.047210   22.673923    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.542272    4.141628   25.645729    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.480558    0.895042    6.478946    ( 0.0000,  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 18:51:23 -4531.736043  -1.73
iter:   2 18:52:04 -4547.836685  -1.56  -1.87
iter:   3 18:52:44 -4526.380923  -2.34  -1.48
iter:   4 18:53:25 -4525.519497  -2.73  -2.22
iter:   5 18:54:10 -4525.328057  -3.40  -2.37
iter:   6 18:54:51 -4524.919968  -3.27  -2.42
iter:   7 18:55:33 -4524.799183  -4.37  -2.64
iter:   8 18:56:19 -4524.722201c -3.93  -2.82
iter:   9 18:57:13 -4524.722177c -4.06  -2.86
iter:  10 18:58:03 -4524.700193c -4.63  -2.92
iter:  11 18:58:52 -4524.714837c -4.27  -3.05
iter:  12 18:59:43 -4524.691923c -4.66  -2.90
iter:  13 19:00:38 -4524.689932c -5.35  -3.16
iter:  14 19:01:34 -4524.693115c -5.10  -3.12
iter:  15 19:02:25 -4524.690757c -6.24  -3.50
iter:  16 19:03:16 -4524.691019c -5.33  -3.57
iter:  17 19:04:06 -4524.688318c -5.64  -3.64
iter:  18 19:05:00 -4524.692382c -5.75  -3.60
iter:  19 19:05:53 -4524.690828c -6.46  -3.68
iter:  20 19:06:43 -4524.689486c -6.17  -3.87
iter:  21 19:07:34 -4524.689455c -7.53c -4.31c

Converged after 21 iterations.

Dipole moment: (-6.414129, 8.926907, 1.115284) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +507.084856
Potential:     -536.503863
External:        +0.000000
XC:            -4494.190312
Entropy (-ST):   -0.628301
Local:           -0.765986
--------------------------
Free energy:   -4525.003606
Extrapolated:  -4524.689455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.42909    1.32661
  0   338      0.54860    0.74711
  0   339      0.61197    0.48073
  0   340      0.72620    0.18340

  1   337      0.12800    1.95122
  1   338      0.26254    1.82485
  1   339      0.34140    1.65126
  1   340      0.43331    1.30765


Fermi level: 0.49690

No gap

Forces in eV/Ang:
  0 Cu   -0.02874    0.01501   -0.04191
  1 Cu   -0.03742   -0.02765   -0.05415
  2 Cu    0.05017    0.09855   -0.09109
  3 Cu   -0.09543    0.08392   -0.04363
  4 Cu   -0.10272    0.04513    0.04070
  5 Cu   -0.03648    0.02012   -0.09363
  6 Cu   -0.03287    0.05694    0.08487
  7 Cu    0.01688    0.01602    0.02272
  8 Cu    0.00692    0.02651    0.00860
  9 Cu    0.04821    0.00281    0.01741
 10 Cu   -0.05086   -0.05922   -0.03139
 11 Cu   -0.03008    0.02529   -0.05826
 12 Cu   -0.02934   -0.01594    0.00115
 13 Cu    0.02418    0.03927    0.05280
 14 Cu    0.03913    0.01012    0.00118
 15 Cu    0.02792   -0.00468   -0.04185
 16 Cu   -0.05555    0.01491    0.10486
 17 Cu    0.02286    0.00194   -0.05034
 18 Cu    0.02643    0.03358    0.09864
 19 Cu   -0.00188    0.03170    0.04529
 20 Cu   -0.07546    0.00078   -0.37233
 21 Cu    0.04609   -0.04200   -0.13622
 22 Cu   -0.05408   -0.01220    0.12372
 23 Cu    0.02767   -0.04752   -0.00289
 24 Cu    0.10732   -0.24571   -0.28243
 25 Cu   -0.01834    0.07240    0.10487
 26 Cu   -0.05521    0.08580    0.04298
 27 Cu    0.06777    0.04061    0.00402
 28 Cu    0.00127    0.02834    0.09674
 29 Cu    0.01151    0.01035   -0.03652
 30 Cu   -0.01590   -0.10879   -0.07423
 31 Cu   -0.04386   -0.06084   -0.01860
 32 Cu   -0.14820   -0.00287   -0.15281
 33 Cu    0.14003   -0.01870   -0.20667
 34 Cu   -0.01065   -0.11408   -0.16802
 35 Cu    0.00247    0.13410    0.58298
 36 Cu    0.08659   -0.04095   -0.06271
 37 Cu   -0.05092    0.00901    0.00636
 38 Cu    0.07782    0.00935    0.06157
 39 Cu    0.13374   -0.00708   -0.00119
 40 Cu    0.02241   -0.04790    0.03333
 41 Cu   -0.06704    0.05460    0.10893
 42 Cu   -0.00375    0.00447    0.05405
 43 Cu   -0.02186    0.00647    0.10193
 44 Cu    0.09538   -0.04760    0.04237
 45 Cu   -0.03682    0.01707    0.00821
 46 Cu    0.11928   -0.06367    0.10416
 47 Cu   -0.01350   -0.03333    0.14516
 48 Cu    0.06475   -0.06883   -0.03612
 49 Cu    0.02020    0.09373   -0.03033
 50 Cu   -0.05835    0.04309    0.11508
 51 Cu    0.06623    0.00193   -0.03337
 52 Cu   -0.03322   -0.03532    0.08115
 53 Cu    0.04220   -0.15431   -0.14923
 54 Cl   -0.02578   -0.45508    0.04558
 55 Cl    0.02989    0.09724   -0.19945
 56 Cl   -0.07980    0.18894   -0.08528
 57 Cl    0.02303   -0.13356   -0.01824
 58 Cl   -0.00979   -0.16430    0.02311
 59 Cl   -0.09323    0.05299    0.07088
 60 Cl    0.06802    0.07679   -0.02700
 61 Cl   -0.07843   -0.08371    0.04141
 62 Cl   -0.12794    0.02641    0.07212
 63 Cl   -0.00055   -0.01666    0.03855
 64 Cl    0.02454    0.42849    0.10313
 65 Cl    0.07315    0.10104    0.06280

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.883775    0.051580   10.227703    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.306305    2.239859   10.072325    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.264871    0.012255   10.219964    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584309    2.280469   10.025054    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.916582    3.019818   12.118735    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.571086    0.766824   12.233555    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.538488    2.998626   12.127783    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.224459    0.749567   12.180169    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510842    1.502735   14.312978    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818504    3.775896   14.282734    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.907318    1.530063   14.315338    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.227900    3.763699   14.291005    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893307    0.025770   16.446081    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199458    2.288194   16.437076    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.261612    0.030872   16.422989    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.561803    2.308858   16.407672    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.881062    3.056910   18.519713    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.564459    0.858922   18.554758    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500404    3.034764   18.606512    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.216017    0.803628   18.587206    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.522314    1.526889   21.391167    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.751833    3.854216   20.700517    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.929661    1.569803   20.699496    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.219787    3.846008   20.628024    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.418018    3.996836    7.868929    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.929899    4.574197    9.946589    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.222699    5.220497   12.152117    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.797136    5.252491   12.174250    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.152578    6.039808   14.243331    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517166    6.045550   14.317962    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.511828    4.569305   16.433063    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891133    4.574359   16.395322    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.194175    5.317684   18.535831    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.804373    5.315256   18.574597    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.170760    6.100383   20.636271    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.483368    6.121603   20.536846    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.503649    0.261792    8.548767    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.775399    2.212972   10.043210    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122448    3.033888   12.111115    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.752988    0.752880   12.153505    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120001    1.533091   14.283643    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.456436    3.776226   14.233570    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505825    0.022698   16.417532    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.805015    2.296605   16.421247    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.096087    3.077719   18.557667    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.793992    0.814204   18.575662    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.070007    1.585057   20.700932    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.430673    3.818426   20.680645    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.039397    4.592291    9.974855    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.435444    5.264630   12.016138    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749604    6.034597   14.223939    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.112057    4.567155   16.407623    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.435549    5.326094   18.559286    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.691277    6.111767   20.624035    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.396956    2.152857   25.479540    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.582523    3.962462    5.672318    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.721858    3.157406   22.636993    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.204911    2.900280    8.157152    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.204892    6.067855    8.170866    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.478807   -0.096463   22.655761    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.268125    3.202175   22.590067    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.866529    2.887905    8.139463    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.882832    6.056151    8.123638    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.428428   -0.067937   22.678812    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.543516    4.103127   25.841984    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.483265    0.885666    6.400844    ( 0.0000,  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 19:08:52 -4531.150602  -1.70
iter:   2 19:09:46 -4542.326947  -1.66  -1.90
iter:   3 19:10:34 -4526.193922  -2.37  -1.56
iter:   4 19:11:23 -4525.758635  -2.92  -2.29
iter:   5 19:12:13 -4525.502391  -3.73  -2.36
iter:   6 19:13:03 -4524.988622  -3.09  -2.43
iter:   7 19:13:52 -4524.879662  -4.31  -2.65
iter:   8 19:14:42 -4524.840704c -4.03  -2.86
iter:   9 19:15:32 -4524.822698c -4.61  -2.73
iter:  10 19:16:21 -4524.810079c -4.57  -2.81
iter:  11 19:17:11 -4524.795273c -4.17  -2.98
iter:  12 19:18:04 -4524.794362c -4.62  -3.10
iter:  13 19:18:54 -4524.784706c -4.90  -3.26
iter:  14 19:19:54 -4524.786362c -5.51  -3.26
iter:  15 19:20:46 -4524.787910c -5.09  -3.41
iter:  16 19:21:35 -4524.784272c -5.94  -3.53
iter:  17 19:22:25 -4524.788637c -5.77  -3.67
iter:  18 19:23:17 -4524.789938c -6.15  -3.62
iter:  19 19:24:13 -4524.787244c -6.01  -3.60
iter:  20 19:25:02 -4524.787597c -7.11  -3.74
iter:  21 19:25:55 -4524.788352c -6.76  -3.69
iter:  22 19:26:43 -4524.789084c -7.40c -3.67
iter:  23 19:27:34 -4524.787508c -6.39  -3.62
iter:  24 19:28:25 -4524.786324c -7.00  -3.79
iter:  25 19:29:20 -4524.784770c -6.89  -3.92
iter:  26 19:30:15 -4524.786713c -5.87  -4.00
iter:  27 19:31:07 -4524.785324c -6.82  -3.93
iter:  28 19:31:58 -4524.784507c -6.86  -4.27c
iter:  29 19:32:47 -4524.785602c -7.00  -4.31c
iter:  30 19:33:38 -4524.784914c -7.59c -4.34c

Converged after 30 iterations.

Dipole moment: (-4.394868, 11.357092, 1.111257) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +504.936670
Potential:     -535.076135
External:        +0.000000
XC:            -4493.555731
Entropy (-ST):   -0.634044
Local:           -0.772696
--------------------------
Free energy:   -4525.101936
Extrapolated:  -4524.784914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.40443    1.33047
  0   338      0.52658    0.73882
  0   339      0.58957    0.47565
  0   340      0.69872    0.18964

  1   337      0.10852    1.94913
  1   338      0.24284    1.81819
  1   339      0.32142    1.64014
  1   340      0.40379    1.33333


Fermi level: 0.47310

No gap

Forces in eV/Ang:
  0 Cu   -0.03148    0.03253   -0.04262
  1 Cu   -0.05087   -0.02671   -0.01154
  2 Cu    0.02968    0.04640   -0.11357
  3 Cu   -0.01648    0.08809   -0.00637
  4 Cu   -0.07017    0.00003   -0.00319
  5 Cu   -0.00120    0.02270   -0.10624
  6 Cu   -0.07253    0.07353    0.06038
  7 Cu   -0.00166    0.03921    0.00205
  8 Cu    0.03242    0.02852   -0.02697
  9 Cu    0.04667   -0.00707   -0.00606
 10 Cu   -0.04198   -0.04908   -0.03134
 11 Cu   -0.03277    0.02937   -0.05404
 12 Cu   -0.01785    0.01997   -0.02250
 13 Cu    0.03026    0.04271    0.05700
 14 Cu    0.01760    0.01648   -0.02294
 15 Cu    0.03130    0.00366   -0.04024
 16 Cu   -0.04856    0.01368    0.11497
 17 Cu    0.02716   -0.06681    0.03878
 18 Cu    0.01806    0.00022    0.07426
 19 Cu   -0.01241    0.04448    0.02674
 20 Cu   -0.04585    0.03259   -0.35931
 21 Cu    0.01522   -0.03810   -0.12700
 22 Cu   -0.06577   -0.05609    0.11470
 23 Cu    0.05941   -0.03107   -0.02167
 24 Cu    0.08911   -0.24171   -0.24681
 25 Cu   -0.03455    0.04356    0.06458
 26 Cu   -0.04141    0.09948    0.04570
 27 Cu    0.06006    0.04489    0.00149
 28 Cu   -0.01034    0.00025    0.11300
 29 Cu    0.00430    0.02430   -0.03166
 30 Cu   -0.02960   -0.10790   -0.02849
 31 Cu   -0.03696   -0.06521   -0.04347
 32 Cu   -0.04918    0.02409   -0.08343
 33 Cu    0.05619    0.01481   -0.16710
 34 Cu   -0.07209   -0.08795   -0.11985
 35 Cu    0.03329    0.06414    0.54622
 36 Cu    0.06768   -0.07033   -0.03749
 37 Cu   -0.05189    0.02282   -0.01418
 38 Cu    0.05073    0.00710    0.02829
 39 Cu    0.13679   -0.03472   -0.00094
 40 Cu   -0.01497   -0.02135    0.05511
 41 Cu   -0.06315    0.03491    0.10138
 42 Cu   -0.00294   -0.02059    0.02927
 43 Cu   -0.02506    0.00492    0.11616
 44 Cu    0.09220   -0.02558    0.01929
 45 Cu   -0.01249    0.02320    0.02199
 46 Cu    0.09502   -0.06578    0.11842
 47 Cu   -0.02979   -0.05621    0.15130
 48 Cu    0.07406   -0.06243   -0.03658
 49 Cu    0.01231    0.10942    0.00774
 50 Cu   -0.03387    0.05687    0.12016
 51 Cu    0.06888   -0.00883   -0.02628
 52 Cu   -0.04341   -0.04125   -0.01210
 53 Cu    0.09127   -0.10577   -0.10233
 54 Cl   -0.02700   -0.47784   -0.06121
 55 Cl    0.02519    0.11368   -0.11216
 56 Cl   -0.05247    0.16842   -0.12534
 57 Cl    0.04742   -0.16111   -0.05325
 58 Cl    0.09694   -0.10238    0.03198
 59 Cl   -0.12462    0.05686    0.02076
 60 Cl    0.04808    0.07174   -0.06400
 61 Cl   -0.10387   -0.09459    0.06645
 62 Cl   -0.18439    0.03970    0.11257
 63 Cl    0.02049    0.00057   -0.01129
 64 Cl    0.02966    0.46429    0.02580
 65 Cl    0.04797    0.11736    0.06392

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.878123    0.055903   10.206029    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.296886    2.238213   10.060459    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.285472    0.049634   10.186448    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.546438    2.310359   10.006876    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.892850    3.046439   12.132384    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.569377    0.773095   12.211238    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.539028    3.010363   12.151583    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.227875    0.760047   12.191947    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507053    1.512143   14.336726    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.829489    3.778365   14.294462    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895267    1.524516   14.310036    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.215040    3.767543   14.282259    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890086    0.012641   16.448935    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193797    2.289255   16.452249    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271173    0.026829   16.424538    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.567012    2.305704   16.401347    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.871023    3.054878   18.543589    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.568769    0.851392   18.534710    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.504486    3.053456   18.622379    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.216679    0.810043   18.614818    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.502581    1.504374   21.225308    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.772615    3.850733   20.666958    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.917845    1.575620   20.730686    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.220229    3.839671   20.635995    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.449520    3.896932    7.742762    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.933833    4.608260    9.974756    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.214369    5.245317   12.152677    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.811210    5.267039   12.172300    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.153664    6.059604   14.259592    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518162    6.041122   14.303414    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.511332    4.549379   16.403247    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.879044    4.568029   16.405512    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.170897    5.312540   18.514239    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.823653    5.305850   18.546809    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.166550    6.072973   20.633243    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.482206    6.151911   20.607188    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.535749    0.248875    8.520201    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.766379    2.228510   10.050095    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.137870    3.045087   12.133938    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.773799    0.767408   12.163203    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131047    1.519225   14.285963    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.444554    3.794556   14.255528    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505070    0.029352   16.452414    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.811651    2.295412   16.439222    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.116708    3.053886   18.578971    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.781987    0.813810   18.591032    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.098113    1.567865   20.726761    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435397    3.800304   20.731341    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.048083    4.582392    9.969386    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.435141    5.290768   12.012709    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.732282    6.041987   14.244540    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126246    4.567385   16.411661    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.429655    5.312528   18.597075    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.701743    6.067688   20.616229    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.398166    2.110092   25.548371    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.588091    3.987030    5.590229    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.699518    3.228460   22.626252    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.219692    2.874332    8.154231    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.213285    6.004757    8.163543    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.453569   -0.088630   22.643311    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.272942    3.234413   22.602468    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.855334    2.852769    8.110279    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.841912    6.064969    8.128645    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.417059   -0.074148   22.671022    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.548374    4.092239   25.909245    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.495573    0.926797    6.404395    ( 0.0000,  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 19:34:55 -4532.583528  -1.54
iter:   2 19:35:41 -4559.880260  -1.42  -1.84
iter:   3 19:36:29 -4528.269794  -2.29  -1.39
iter:   4 19:37:28 -4525.479424  -2.51  -2.06
iter:   5 19:38:25 -4525.398877  -3.01  -2.37
iter:   6 19:39:23 -4525.106858  -3.73  -2.45
iter:   7 19:40:14 -4525.082860c -4.73  -2.60
iter:   8 19:41:05 -4525.054268c -4.49  -2.63
iter:   9 19:41:54 -4525.038464c -3.61  -2.69
iter:  10 19:42:44 -4525.016096c -4.02  -2.91
iter:  11 19:43:34 -4525.022441c -4.73  -3.07
iter:  12 19:44:23 -4525.017246c -4.98  -3.19
iter:  13 19:45:13 -4525.011487c -4.74  -3.02
iter:  14 19:46:05 -4525.013583c -5.38  -3.29
iter:  15 19:46:54 -4525.021487c -5.49  -3.45
iter:  16 19:47:46 -4525.017225c -5.48  -3.40
iter:  17 19:48:36 -4525.015529c -5.89  -3.64
iter:  18 19:49:26 -4525.014159c -6.35  -3.79
iter:  19 19:50:17 -4525.015876c -5.72  -3.90
iter:  20 19:51:06 -4525.016139c -6.83  -4.05c
iter:  21 19:52:03 -4525.013520c -6.36  -4.04c
iter:  22 19:52:55 -4525.014520c -6.61  -4.06c
iter:  23 19:53:45 -4525.014197c -7.35  -4.47c
iter:  24 19:54:42 -4525.014409c -7.95c -4.52c

Converged after 24 iterations.

Dipole moment: (-4.249424, 10.169315, 1.078600) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +502.270241
Potential:     -533.119714
External:        +0.000000
XC:            -4493.079071
Entropy (-ST):   -0.630192
Local:           -0.770768
--------------------------
Free energy:   -4525.329505
Extrapolated:  -4525.014409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.39980    1.34534
  0   338      0.52277    0.75066
  0   339      0.58588    0.48446
  0   340      0.69040    0.20208

  1   337      0.10157    1.95187
  1   338      0.23613    1.82697
  1   339      0.31581    1.65277
  1   340      0.40328    1.32994


Fermi level: 0.47183

No gap

Forces in eV/Ang:
  0 Cu    0.03389    0.04156   -0.04690
  1 Cu   -0.03005   -0.01409    0.16472
  2 Cu   -0.02464   -0.00988    0.06314
  3 Cu    0.17507    0.06878    0.05709
  4 Cu    0.03736   -0.07425   -0.10842
  5 Cu    0.05703    0.03972   -0.06651
  6 Cu   -0.10722    0.05383   -0.05108
  7 Cu   -0.02584    0.09172   -0.09523
  8 Cu    0.06216    0.03071   -0.05232
  9 Cu    0.01767   -0.01609   -0.05019
 10 Cu   -0.00343    0.01481   -0.00838
 11 Cu   -0.03180    0.02368   -0.00267
 12 Cu    0.01894    0.07519   -0.05956
 13 Cu    0.01974    0.02425    0.04634
 14 Cu   -0.04087    0.00520   -0.04563
 15 Cu    0.02472    0.00353    0.01406
 16 Cu   -0.00622   -0.00886    0.08961
 17 Cu    0.02457   -0.18306    0.24018
 18 Cu   -0.01479   -0.07786   -0.03231
 19 Cu   -0.03306    0.06078    0.00964
 20 Cu    0.04925    0.08276   -0.43829
 21 Cu   -0.10933   -0.01375   -0.10507
 22 Cu   -0.04381   -0.10912    0.06676
 23 Cu    0.15076    0.01964   -0.07474
 24 Cu    0.02207   -0.32342    0.06962
 25 Cu   -0.04164   -0.05182   -0.05570
 26 Cu    0.01449    0.10153    0.02903
 27 Cu    0.02012    0.01709    0.00493
 28 Cu   -0.03852   -0.04930    0.09196
 29 Cu   -0.01477    0.03340   -0.00598
 30 Cu   -0.04749   -0.03972    0.09366
 31 Cu    0.01232   -0.04193   -0.04656
 32 Cu    0.19430    0.07011    0.10794
 33 Cu   -0.15659    0.08360    0.02167
 34 Cu   -0.10006   -0.03956   -0.03319
 35 Cu    0.08351   -0.16036    0.17376
 36 Cu   -0.01392   -0.10458    0.06013
 37 Cu   -0.06600    0.04032    0.01200
 38 Cu   -0.04591    0.02164   -0.05272
 39 Cu    0.06813   -0.03868   -0.02759
 40 Cu   -0.06738    0.04487    0.06566
 41 Cu   -0.02273   -0.02388    0.04253
 42 Cu   -0.00071   -0.04914   -0.01165
 43 Cu   -0.01085   -0.00217    0.09834
 44 Cu    0.04257    0.02804   -0.03434
 45 Cu    0.04633    0.03674    0.07486
 46 Cu   -0.03568   -0.04097    0.11791
 47 Cu   -0.05686   -0.03339    0.13750
 48 Cu    0.05768    0.00775   -0.00644
 49 Cu   -0.02407    0.09362    0.07484
 50 Cu    0.03528    0.05894    0.08044
 51 Cu    0.02378   -0.03510    0.02145
 52 Cu   -0.04757   -0.05755   -0.18682
 53 Cu    0.10138    0.01768   -0.00759
 54 Cl    0.01825    0.10653    0.04006
 55 Cl    0.01788    0.17668   -0.42100
 56 Cl    0.02727    0.00019   -0.02914
 57 Cl    0.01739   -0.01991   -0.07869
 58 Cl    0.09971    0.03185    0.10853
 59 Cl   -0.18083    0.07992   -0.00855
 60 Cl    0.00303    0.02977    0.00658
 61 Cl   -0.06764   -0.10545    0.09916
 62 Cl   -0.09374   -0.13201    0.03075
 63 Cl    0.07437    0.12109   -0.04318
 64 Cl   -0.01365   -0.10744   -0.06745
 65 Cl   -0.02102    0.12214   -0.05450

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.877565    0.071039   10.192752    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.291207    2.238019   10.051252    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.297550    0.086706   10.170298    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.534194    2.346020    9.990794    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881258    3.061681   12.130689    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.572461    0.783777   12.194139    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.532061    3.022307   12.162731    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.227838    0.778357   12.194833    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508244    1.522060   14.354524    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.839075    3.778816   14.301084    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.886518    1.523907   14.309068    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204234    3.771387   14.277118    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890137    0.007813   16.448768    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.190174    2.291759   16.472670    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274166    0.023859   16.421383    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.570705    2.307231   16.401034    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.863226    3.055098   18.571206    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.571381    0.838381   18.527521    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506938    3.058363   18.643749    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.214115    0.816098   18.640720    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.491685    1.483012   21.033124    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.781410    3.850720   20.653889    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.902942    1.572916   20.759206    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.226615    3.840297   20.646103    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.467602    3.770224    7.589079    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.935902    4.639115    9.985537    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209770    5.271291   12.154669    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.822479    5.280719   12.173198    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.153064    6.071140   14.276737    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518459    6.039445   14.294858    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508402    4.531693   16.393092    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.870772    4.562967   16.411404    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.166904    5.311547   18.508435    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.824082    5.302408   18.536277    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.157563    6.047066   20.639091    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.486266    6.168114   20.623543    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.563386    0.240909    8.469101    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.757135    2.247185   10.050404    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.144629    3.055747   12.143826    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.789181    0.778948   12.169555    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.134290    1.513592   14.292523    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436160    3.805141   14.271461    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504515    0.030931   16.480322    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816217    2.295042   16.463646    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.131291    3.042337   18.600777    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.777022    0.813234   18.610736    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.114061    1.554715   20.757143    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.434977    3.782508   20.794444    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.057348    4.582402    9.964642    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.432781    5.314489   12.016038    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.722732    6.050955   14.262423    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.137424    4.566499   16.419106    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.421632    5.296697   18.618494    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.714704    6.034387   20.618145    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.395232    2.061432   25.680793    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.602449    4.021790    5.439417    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.676391    3.270497   22.636357    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.238873    2.869146    8.131228    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.221406    5.961994    8.169525    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.417505   -0.081656   22.630283    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.286736    3.249383   22.626486    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.841822    2.823527    8.085668    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.826030    6.072932    8.131419    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.408233   -0.073174   22.660700    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.551340    4.057399   26.048681    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.496177    0.959656    6.367184    ( 0.0000,  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 19:56:03 -4538.306577  -1.50
iter:   2 19:56:58 -4599.030019  -0.95  -1.70
iter:   3 19:57:51 -4529.527476  -1.70  -1.27
iter:   4 19:58:41 -4526.009503  -2.43  -2.07
iter:   5 19:59:35 -4525.669378  -2.88  -2.33
iter:   6 20:00:24 -4525.413491  -3.39  -2.41
iter:   7 20:01:13 -4525.354296c -4.45  -2.52
iter:   8 20:02:02 -4525.339003c -3.77  -2.62
iter:   9 20:02:51 -4525.226754c -4.00  -2.53
iter:  10 20:03:40 -4525.214115c -3.67  -2.80
iter:  11 20:04:30 -4525.203735c -4.41  -3.00
iter:  12 20:05:19 -4525.197553c -4.95  -3.12
iter:  13 20:06:09 -4525.188769c -4.64  -3.09
iter:  14 20:06:59 -4525.190259c -5.08  -3.20
iter:  15 20:07:49 -4525.193296c -5.54  -3.38
iter:  16 20:08:38 -4525.196081c -5.47  -3.60
iter:  17 20:09:28 -4525.191374c -6.00  -3.63
iter:  18 20:10:17 -4525.191018c -6.15  -3.80
iter:  19 20:11:05 -4525.193487c -5.90  -3.80
iter:  20 20:11:55 -4525.192872c -6.64  -4.01c
iter:  21 20:12:45 -4525.193521c -6.58  -4.12c
iter:  22 20:13:34 -4525.192531c -6.57  -4.08c
iter:  23 20:14:25 -4525.192056c -7.06  -4.34c
iter:  24 20:15:13 -4525.192342c -7.25  -4.47c
iter:  25 20:16:02 -4525.191942c -7.41c -4.60c

Converged after 25 iterations.

Dipole moment: (-4.105721, 8.343842, 1.082009) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +499.688507
Potential:     -531.277227
External:        +0.000000
XC:            -4492.515306
Entropy (-ST):   -0.633944
Local:           -0.770944
--------------------------
Free energy:   -4525.508914
Extrapolated:  -4525.191942

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.38451    1.32459
  0   338      0.49889    0.76912
  0   339      0.56351    0.49335
  0   340      0.66467    0.21280

  1   337      0.11094    1.93599
  1   338      0.20072    1.84989
  1   339      0.29003    1.66915
  1   340      0.38466    1.32393


Fermi level: 0.45187

No gap

Forces in eV/Ang:
  0 Cu    0.05898    0.00970   -0.05654
  1 Cu   -0.04731    0.02270    0.19660
  2 Cu   -0.05734   -0.07205    0.09700
  3 Cu    0.25882    0.02668    0.10151
  4 Cu    0.08744   -0.05690   -0.13069
  5 Cu    0.07642    0.05395    0.00957
  6 Cu   -0.08161    0.04988   -0.10098
  7 Cu   -0.01136    0.07821   -0.08899
  8 Cu    0.04860    0.02417   -0.06067
  9 Cu   -0.02900   -0.01054   -0.06192
 10 Cu    0.03613    0.05387   -0.00430
 11 Cu   -0.01839    0.01891    0.02547
 12 Cu    0.02303    0.09030   -0.05546
 13 Cu    0.01291    0.00164    0.00470
 14 Cu   -0.05716   -0.00083   -0.01536
 15 Cu    0.01821   -0.02277    0.07211
 16 Cu    0.01719   -0.02302    0.07223
 17 Cu    0.01175   -0.15374    0.28419
 18 Cu   -0.03540   -0.10044   -0.14503
 19 Cu   -0.06011    0.01827   -0.04480
 20 Cu    0.10909    0.15516   -0.42232
 21 Cu   -0.12611   -0.03479   -0.02842
 22 Cu    0.00501   -0.09709    0.07037
 23 Cu    0.12102   -0.00358   -0.02452
 24 Cu    0.01685   -0.44826   -0.09600
 25 Cu   -0.03826   -0.09473   -0.10835
 26 Cu    0.03697    0.06286    0.01787
 27 Cu   -0.01776    0.00579   -0.00279
 28 Cu   -0.04527   -0.05004    0.03789
 29 Cu   -0.01971    0.03169    0.01793
 30 Cu   -0.04041    0.03049    0.13463
 31 Cu    0.06481   -0.02318   -0.01628
 32 Cu    0.22864    0.06113    0.13070
 33 Cu   -0.18240    0.08266    0.04832
 34 Cu   -0.06280   -0.01625    0.00605
 35 Cu    0.09125   -0.29058    0.11884
 36 Cu   -0.08532   -0.11329    0.05483
 37 Cu   -0.05418    0.03867    0.03966
 38 Cu   -0.09664    0.02521   -0.09887
 39 Cu   -0.00707   -0.01160   -0.02482
 40 Cu   -0.07400    0.08467    0.04257
 41 Cu    0.01863   -0.05700   -0.03212
 42 Cu   -0.00003   -0.04273   -0.05347
 43 Cu   -0.00470   -0.00877    0.04660
 44 Cu    0.00766    0.03659   -0.04199
 45 Cu    0.09560    0.00769    0.06315
 46 Cu   -0.13422   -0.00908    0.12291
 47 Cu   -0.05704    0.01471    0.09922
 48 Cu    0.04030    0.06559    0.03233
 49 Cu   -0.02402    0.05422    0.10224
 50 Cu    0.06405    0.04511    0.03395
 51 Cu   -0.04463   -0.04430    0.04640
 52 Cu   -0.01832   -0.02899   -0.21859
 53 Cu    0.04391    0.06398    0.00371
 54 Cl    0.03608    0.35250    0.05019
 55 Cl   -0.00014    0.23151   -0.16882
 56 Cl    0.07655   -0.06919   -0.01145
 57 Cl    0.01175    0.03717   -0.05057
 58 Cl    0.12119    0.13646    0.12526
 59 Cl   -0.21931    0.08731   -0.01942
 60 Cl   -0.00841    0.02515   -0.02839
 61 Cl   -0.03506   -0.08072    0.09653
 62 Cl   -0.07052   -0.18583    0.02794
 63 Cl    0.11665    0.19277   -0.01901
 64 Cl   -0.03337   -0.36054   -0.11799
 65 Cl   -0.05830    0.14651   -0.04941

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.877007    0.086175   10.179476    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.285527    2.237824   10.042045    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.309628    0.123779   10.154149    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.521950    2.381680    9.974712    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.869665    3.076924   12.128994    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.575546    0.794460   12.177039    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.525094    3.034251   12.173879    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.227800    0.796666   12.197719    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509436    1.531977   14.372322    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.848661    3.779267   14.307706    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.877769    1.523298   14.308099    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.193428    3.775231   14.271977    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890188    0.002985   16.448601    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.186552    2.294262   16.493091    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277159    0.020889   16.418228    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.574398    2.308757   16.400721    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.855428    3.055318   18.598823    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.573994    0.825371   18.520333    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509390    3.063269   18.665118    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.211550    0.822154   18.666622    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.480789    1.461649   20.840940    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.790204    3.850707   20.640820    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.888038    1.570211   20.787726    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.233001    3.840924   20.656210    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.485685    3.643517    7.435397    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.937972    4.669970    9.996318    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.205171    5.297266   12.156660    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.833748    5.294398   12.174096    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.152465    6.082675   14.293882    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518756    6.037768   14.286303    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505472    4.514007   16.382937    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.862500    4.557906   16.417297    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.162912    5.310554   18.502631    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.824510    5.298965   18.525746    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.148576    6.021160   20.644938    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.490326    6.184317   20.639899    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.591024    0.232943    8.418001    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.747892    2.265860   10.050714    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.151388    3.066408   12.153713    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.804564    0.790488   12.175906    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.137532    1.507959   14.299083    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.427766    3.815725   14.287394    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503959    0.032510   16.508231    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820782    2.294671   16.488069    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.145873    3.030788   18.622583    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.772056    0.812657   18.630439    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.130010    1.541564   20.787524    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.434556    3.764712   20.857548    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.066613    4.582412    9.959897    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.430420    5.338211   12.019367    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.713181    6.059923   14.280306    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.148603    4.565614   16.426550    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.413609    5.280866   18.639913    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.727666    6.001086   20.620060    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.392298    2.012771   25.813215    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.616807    4.056550    5.288605    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.653265    3.312533   22.646463    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.258054    2.863960    8.108226    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.229528    5.919230    8.175507    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.381441   -0.074683   22.617255    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.300530    3.264352   22.650504    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.828309    2.794285    8.061057    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.810147    6.080895    8.134194    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.399408   -0.072200   22.650377    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.554307    4.022559   26.188116    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.496782    0.992516    6.329973    ( 0.0000,  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 20:17:19 -4539.204470  -1.50
iter:   2 20:18:12 -4601.541814  -0.93  -1.69
iter:   3 20:19:00 -4529.540467  -1.67  -1.27
iter:   4 20:19:54 -4526.032265  -2.42  -2.08
iter:   5 20:20:47 -4525.651307  -2.90  -2.34
iter:   6 20:21:38 -4525.452627  -3.78  -2.46
iter:   7 20:22:29 -4525.449748c -4.69  -2.60
iter:   8 20:23:30 -4525.314231c -3.36  -2.61
iter:   9 20:24:28 -4525.294393c -4.05  -2.73
iter:  10 20:25:19 -4525.283967c -4.61  -3.03
iter:  11 20:26:11 -4525.312566c -4.29  -2.98
iter:  12 20:27:01 -4525.281612c -4.59  -3.07
iter:  13 20:27:50 -4525.285671c -4.98  -3.14
iter:  14 20:28:45 -4525.280644c -5.72  -3.43
iter:  15 20:29:34 -4525.282478c -5.48  -3.56
iter:  16 20:30:24 -4525.281605c -5.64  -3.66
iter:  17 20:31:19 -4525.283597c -6.19  -3.70
iter:  18 20:32:05 -4525.280220c -5.77  -3.72
iter:  19 20:32:47 -4525.280078c -6.92  -3.80
iter:  20 20:33:28 -4525.280468c -6.41  -3.80
iter:  21 20:34:10 -4525.280859c -6.45  -4.00c
iter:  22 20:34:57 -4525.281831c -6.83  -4.25c
iter:  23 20:35:51 -4525.281240c -7.12  -4.24c
iter:  24 20:36:46 -4525.281371c -7.68c -4.60c

Converged after 24 iterations.

Dipole moment: (-3.672171, 6.680835, 1.089544) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +498.665693
Potential:     -530.690416
External:        +0.000000
XC:            -4492.170253
Entropy (-ST):   -0.638283
Local:           -0.767254
--------------------------
Free energy:   -4525.600512
Extrapolated:  -4525.281371

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.38155    1.27133
  0   338      0.47987    0.78986
  0   339      0.54708    0.49994
  0   340      0.64587    0.22082

  1   337      0.12506    1.91554
  1   338      0.16658    1.87479
  1   339      0.27062    1.68204
  1   340      0.36977    1.32494


Fermi level: 0.43721

No gap

Forces in eV/Ang:
  0 Cu    0.08332   -0.03134   -0.07278
  1 Cu   -0.07606    0.06276    0.22942
  2 Cu   -0.09478   -0.13013    0.12622
  3 Cu    0.34251   -0.02696    0.13588
  4 Cu    0.13483   -0.04020   -0.15042
  5 Cu    0.09682    0.06889    0.08410
  6 Cu   -0.05135    0.04593   -0.14728
  7 Cu    0.00091    0.06446   -0.08259
  8 Cu    0.03438    0.01880   -0.06362
  9 Cu   -0.07425   -0.00387   -0.07013
 10 Cu    0.07215    0.09103    0.00257
 11 Cu   -0.00879    0.01692    0.05751
 12 Cu    0.02492    0.10401   -0.05370
 13 Cu    0.00382   -0.02316   -0.03038
 14 Cu   -0.07123   -0.00841    0.01506
 15 Cu    0.00969   -0.05080    0.13264
 16 Cu    0.05078   -0.04052    0.05820
 17 Cu   -0.00003   -0.12202    0.32540
 18 Cu   -0.05938   -0.08441   -0.32523
 19 Cu   -0.15720   -0.05963   -0.21452
 20 Cu    0.18375    0.23291   -0.16174
 21 Cu   -0.14730   -0.06715    0.05610
 22 Cu    0.08863   -0.07431    0.06461
 23 Cu    0.10459   -0.04165    0.02845
 24 Cu    0.01227   -0.54642   -0.37353
 25 Cu   -0.03782   -0.13409   -0.15076
 26 Cu    0.05705    0.02061    0.01111
 27 Cu   -0.05320   -0.00582   -0.00848
 28 Cu   -0.05129   -0.05414   -0.01309
 29 Cu   -0.02351    0.02840    0.04814
 30 Cu   -0.03328    0.10217    0.17609
 31 Cu    0.12030   -0.00196    0.01710
 32 Cu    0.25614    0.04996    0.15086
 33 Cu   -0.20139    0.08094    0.07594
 34 Cu   -0.01464    0.02829    0.05055
 35 Cu    0.09691   -0.42924    0.06956
 36 Cu   -0.18357   -0.11556    0.07224
 37 Cu   -0.02747    0.03195    0.06744
 38 Cu   -0.14436    0.02832   -0.14373
 39 Cu   -0.08026    0.01551   -0.02551
 40 Cu   -0.07928    0.12430    0.02362
 41 Cu    0.06165   -0.09002   -0.10461
 42 Cu    0.00013   -0.03980   -0.09228
 43 Cu    0.00435   -0.01482   -0.00158
 44 Cu   -0.03368    0.03600   -0.05041
 45 Cu    0.19678   -0.04701   -0.03574
 46 Cu   -0.26965    0.02896    0.11959
 47 Cu   -0.05786    0.07379    0.05712
 48 Cu    0.02084    0.12577    0.08228
 49 Cu   -0.02057    0.01323    0.12754
 50 Cu    0.09134    0.02913   -0.00971
 51 Cu   -0.11558   -0.05092    0.07490
 52 Cu    0.01163    0.00928   -0.25746
 53 Cu   -0.02668    0.13255    0.01433
 54 Cl    0.05419    0.58047    0.05532
 55 Cl   -0.01305    0.24956    0.11928
 56 Cl    0.12616   -0.12860    0.00768
 57 Cl   -0.00755    0.06757   -0.02151
 58 Cl    0.13682    0.25977    0.12413
 59 Cl   -0.25935    0.08966   -0.01956
 60 Cl   -0.02547    0.02313   -0.05883
 61 Cl    0.00610   -0.07173    0.10111
 62 Cl   -0.02603   -0.23922    0.01353
 63 Cl    0.16510    0.25280    0.01299
 64 Cl   -0.05265   -0.58768   -0.18234
 65 Cl   -0.09289    0.20521   -0.04460

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                       Cl                     
                                              
                     Cl                       
                                              
                                              
                 Cl        Cl                 
                        Cu    Cu     Cu       
               Cl  Cu    Clu    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    CuCl   Cu Cl                
       Cu     Cu                              
                Cl          Cl                
                     Cuu                      
                                              
                     ClCl                     
                                              
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.883607    0.093659   10.168010    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.275037    2.243307   10.056209    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.313918    0.143319   10.145768    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.533888    2.406386    9.972821    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.866566    3.088847   12.124372    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.582315    0.806327   12.169841    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.518247    3.049153   12.178396    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.229083    0.811813   12.199412    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511673    1.540670   14.379664    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.850517    3.779767   14.309520    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.875162    1.527267   14.307377    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.184886    3.780459   14.271147    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890224    0.006196   16.445002    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.184598    2.295043   16.504073    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276750    0.019018   16.417687    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578198    2.306608   16.409027    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.852490    3.052502   18.623448    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.576309    0.811160   18.535218    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507882    3.060173   18.657188    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.198562    0.820554   18.669007    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.484014    1.457704   20.700024    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.787481    3.842625   20.622414    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.884498    1.562498   20.817795    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.244391    3.833850   20.659498    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.500979    3.517533    7.280820    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.937223    4.684016    9.996843    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202606    5.318478   12.160514    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.839709    5.305612   12.175710    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.149306    6.088363   14.305785    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517631    6.038910   14.283701    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.501621    4.506977   16.384482    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.863901    4.553932   16.422733    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.171478    5.312752   18.505899    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.816418    5.301289   18.517070    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.140399    6.004493   20.651304    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.499609    6.173478   20.661863    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.599119    0.220980    8.375970    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.738443    2.282523   10.057853    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.148029    3.076579   12.152647    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.811977    0.800332   12.178051    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.135885    1.511391   14.304559    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.424501    3.818415   14.292955    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503657    0.031950   16.521229    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.823900    2.292921   16.504801    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.155972    3.022534   18.634253    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.782080    0.806535   18.640033    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.124380    1.531593   20.819823    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.429976    3.756260   20.903656    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.074549    4.591277    9.959448    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.428051    5.355724   12.027581    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.710232    6.068885   14.293293    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.149242    4.562647   16.434542    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.409446    5.270883   18.642847    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.734075    5.983385   20.623202    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.391520    1.988230   25.919568    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.627162    4.099577    5.185481    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.637372    3.333382   22.649250    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.279951    2.866560    8.099978    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.238171    5.905139    8.180351    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.341276   -0.067816   22.613914    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.309588    3.275163   22.659357    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.822224    2.766639    8.053962    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.792698    6.073260    8.135379    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.402647   -0.059833   22.651369    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.552209    3.992592   26.292492    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.497272    1.030927    6.294198    ( 0.0000,  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 20:38:05 -4530.113793  -1.76
iter:   2 20:38:56 -4538.070869  -1.80  -1.98
iter:   3 20:39:51 -4526.665241  -2.45  -1.67
iter:   4 20:40:43 -4526.287488  -3.17  -2.33
iter:   5 20:41:34 -4525.996728  -3.57  -2.42
iter:   6 20:42:25 -4525.544115  -3.30  -2.51
iter:   7 20:43:14 -4525.510923  -4.52  -2.78
iter:   8 20:44:05 -4525.527276c -4.21  -2.85
iter:   9 20:44:55 -4525.515554c -4.42  -2.64
iter:  10 20:45:46 -4525.474917c -4.85  -2.69
iter:  11 20:46:40 -4525.461827c -4.48  -2.85
iter:  12 20:47:29 -4525.453856c -4.72  -2.91
iter:  13 20:48:18 -4525.451572c -4.60  -2.97
iter:  14 20:49:06 -4525.455489c -4.69  -3.18
iter:  15 20:49:56 -4525.457542c -4.94  -3.18
iter:  16 20:50:44 -4525.454732c -4.84  -3.29
iter:  17 20:51:43 -4525.451776c -5.60  -3.52
iter:  18 20:52:40 -4525.450807c -6.08  -3.68
iter:  19 20:53:35 -4525.449926c -5.93  -3.76
iter:  20 20:54:27 -4525.451482c -6.74  -3.84
iter:  21 20:55:16 -4525.450189c -6.54  -3.93
iter:  22 20:56:05 -4525.449494c -6.75  -4.02c
iter:  23 20:56:53 -4525.451130c -6.39  -3.90
iter:  24 20:57:46 -4525.451044c -7.33  -4.19c
iter:  25 20:58:34 -4525.450713c -6.91  -4.29c
iter:  26 20:59:23 -4525.450888c -7.81c -4.52c

Converged after 26 iterations.

Dipole moment: (-4.553471, 4.671670, 1.079359) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +499.394709
Potential:     -531.443526
External:        +0.000000
XC:            -4492.318870
Entropy (-ST):   -0.638800
Local:           -0.763799
--------------------------
Free energy:   -4525.770288
Extrapolated:  -4525.450888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.39770    1.22478
  0   338      0.48330    0.80327
  0   339      0.55004    0.51231
  0   340      0.64951    0.22594

  1   337      0.13014    1.91646
  1   338      0.16951    1.87860
  1   339      0.27541    1.68587
  1   340      0.37607    1.32466


Fermi level: 0.44343

No gap

Forces in eV/Ang:
  0 Cu    0.05273   -0.02606   -0.01712
  1 Cu   -0.07689    0.07920    0.18756
  2 Cu   -0.08992   -0.13172    0.11759
  3 Cu    0.28702   -0.07542    0.12858
  4 Cu    0.12772   -0.00437   -0.11080
  5 Cu    0.08294    0.06248    0.09471
  6 Cu   -0.02381    0.03651   -0.14051
  7 Cu    0.00436    0.03453   -0.05980
  8 Cu    0.01242    0.00852   -0.05414
  9 Cu   -0.09132    0.01640   -0.05582
 10 Cu    0.07600    0.10152    0.01085
 11 Cu    0.01006    0.01821    0.06587
 12 Cu    0.00861    0.08821   -0.03645
 13 Cu   -0.00168   -0.03114   -0.06830
 14 Cu   -0.05584   -0.00365    0.04330
 15 Cu   -0.00021   -0.05573    0.14782
 16 Cu    0.05365   -0.04072    0.04342
 17 Cu   -0.01305   -0.06697    0.30848
 18 Cu   -0.06072   -0.01135   -0.42251
 19 Cu   -0.23073   -0.14992   -0.36219
 20 Cu    0.16882    0.23856    0.25447
 21 Cu   -0.10163   -0.08233    0.12678
 22 Cu    0.12344   -0.03885    0.01862
 23 Cu    0.05545   -0.05422    0.04160
 24 Cu   -0.01048   -0.64730   -0.42823
 25 Cu   -0.02975   -0.12408   -0.13175
 26 Cu    0.05568   -0.00743   -0.00413
 27 Cu   -0.07553    0.00272   -0.01133
 28 Cu   -0.03608   -0.05110   -0.04965
 29 Cu   -0.02092    0.03258    0.06393
 30 Cu   -0.01544    0.12811    0.14061
 31 Cu    0.11028    0.00853    0.04310
 32 Cu    0.20753    0.01611    0.15902
 33 Cu   -0.15577    0.05191    0.11195
 34 Cu    0.04812    0.08613    0.05731
 35 Cu    0.05075   -0.41007    0.05144
 36 Cu   -0.24867   -0.11530    0.05705
 37 Cu    0.03016    0.01297    0.05387
 38 Cu   -0.12395    0.02656   -0.13882
 39 Cu   -0.11003    0.03488   -0.01403
 40 Cu   -0.05356    0.12768    0.00909
 41 Cu    0.06818   -0.08417   -0.11691
 42 Cu    0.00170   -0.03415   -0.10971
 43 Cu    0.00574   -0.01490   -0.05908
 44 Cu   -0.05035    0.02817   -0.03086
 45 Cu    0.26058   -0.10759   -0.19889
 46 Cu   -0.26442    0.02546    0.08506
 47 Cu   -0.04530    0.08771   -0.00919
 48 Cu    0.01870    0.11359    0.10679
 49 Cu   -0.00006   -0.02288    0.12084
 50 Cu    0.08306    0.00884   -0.04345
 51 Cu   -0.12120   -0.05003    0.06037
 52 Cu    0.03010    0.03982   -0.20035
 53 Cu   -0.06487    0.16069    0.04677
 54 Cl    0.04680    0.50195    0.05388
 55 Cl    0.00172    0.30865    0.07866
 56 Cl    0.11838   -0.13215   -0.00371
 57 Cl   -0.02295    0.04891    0.02760
 58 Cl    0.15611    0.28531    0.06568
 59 Cl   -0.22797    0.04319   -0.04140
 60 Cl   -0.01551    0.02274   -0.04287
 61 Cl    0.04269   -0.03913    0.15266
 62 Cl    0.05697   -0.22914    0.03668
 63 Cl    0.14492    0.22418   -0.03557
 64 Cl   -0.04431   -0.50874   -0.14108
 65 Cl   -0.10074    0.20362   -0.00699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.890207    0.101142   10.156543    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.264546    2.248791   10.070372    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.318209    0.162860   10.137388    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.545825    2.431092    9.970930    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.863466    3.100771   12.119749    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589084    0.818195   12.162644    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.511400    3.064056   12.182912    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.230366    0.826960   12.201105    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513911    1.549364   14.387006    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.852372    3.780267   14.311333    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.872554    1.531235   14.306656    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.176344    3.785687   14.270318    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890260    0.009408   16.441402    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.182645    2.295824   16.515055    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276341    0.017148   16.417146    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581999    2.304460   16.417333    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.849552    3.049685   18.648074    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578625    0.796950   18.550104    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506375    3.057077   18.649258    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.185574    0.818954   18.671391    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.487239    1.453760   20.559107    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.784758    3.834543   20.604009    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.880957    1.554784   20.847863    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.255781    3.826776   20.662786    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.516273    3.391548    7.126243    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.936475    4.698063    9.997368    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.200042    5.339690   12.164369    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.845671    5.316825   12.177323    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.146147    6.094050   14.317687    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516506    6.040053   14.281098    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.497771    4.499948   16.386028    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.865303    4.549958   16.428169    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.180044    5.314950   18.509167    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.808326    5.303614   18.508395    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.132222    5.987825   20.657670    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.508892    6.162638   20.683828    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.607214    0.209017    8.333938    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.728994    2.299186   10.064993    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.144670    3.086750   12.151581    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819389    0.810176   12.180196    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.134238    1.514823   14.310035    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.421236    3.821105   14.298517    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503354    0.031390   16.534228    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.827018    2.291170   16.521533    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.166070    3.014280   18.645924    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.792104    0.800413   18.649628    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.118751    1.521621   20.852122    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.425395    3.747807   20.949764    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.082484    4.600141    9.958998    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.425683    5.373237   12.035795    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.707283    6.077846   14.306281    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.149881    4.559680   16.442535    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.405284    5.260900   18.645782    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.740485    5.965684   20.626345    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.390742    1.963688   26.025922    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.637518    4.142604    5.082356    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.621479    3.354231   22.652037    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.301847    2.869160    8.091730    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.246813    5.891047    8.185195    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.301111   -0.060950   22.610573    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.318646    3.285974   22.668209    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.816139    2.738993    8.046867    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.775249    6.065624    8.136564    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.405886   -0.047466   22.652361    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.550110    3.962625   26.396869    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.497761    1.069339    6.258424    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:00:41 -4529.340492  -1.76
iter:   2 21:01:29 -4535.378512  -1.91  -2.02
iter:   3 21:02:18 -4526.554815  -2.52  -1.74
iter:   4 21:03:16 -4526.315273  -3.31  -2.36
iter:   5 21:04:11 -4525.970341  -3.55  -2.44
iter:   6 21:05:00 -4525.677555  -3.27  -2.55
iter:   7 21:05:49 -4525.595185  -4.61  -2.62
iter:   8 21:06:42 -4525.737022c -4.27  -2.78
iter:   9 21:07:36 -4525.669248c -4.35  -2.50
iter:  10 21:08:31 -4525.575014c -4.17  -2.58
iter:  11 21:09:27 -4525.552804c -4.63  -2.84
iter:  12 21:10:15 -4525.556595c -5.17  -2.87
iter:  13 21:10:59 -4525.576281c -4.40  -2.87
iter:  14 21:11:42 -4525.546681c -4.32  -2.93
iter:  15 21:12:41 -4525.536398c -4.25  -3.18
iter:  16 21:13:32 -4525.528911c -5.11  -3.38
iter:  17 21:14:21 -4525.532073c -5.37  -3.29
iter:  18 21:15:11 -4525.530855c -5.04  -3.29
iter:  19 21:16:06 -4525.530162c -5.39  -3.46
iter:  20 21:17:08 -4525.532309c -6.09  -3.76
iter:  21 21:18:04 -4525.532150c -6.76  -3.85
iter:  22 21:18:58 -4525.531484c -6.25  -3.91
iter:  23 21:19:51 -4525.530717c -6.62  -4.16c
iter:  24 21:20:40 -4525.531878c -6.59  -4.28c
iter:  25 21:21:30 -4525.531291c -7.33  -4.37c
iter:  26 21:22:20 -4525.531013c -7.44c -4.57c

Converged after 26 iterations.

Dipole moment: (-5.384976, 2.648082, 1.065094) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +501.583682
Potential:     -533.341167
External:        +0.000000
XC:            -4492.692316
Entropy (-ST):   -0.638340
Local:           -0.762042
--------------------------
Free energy:   -4525.850183
Extrapolated:  -4525.531013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.41662    1.20393
  0   338      0.49490    0.81749
  0   339      0.55893    0.53421
  0   340      0.66033    0.23353

  1   337      0.13661    1.92270
  1   338      0.18688    1.87535
  1   339      0.29052    1.68440
  1   340      0.39040    1.32564


Fermi level: 0.45799

No gap

Forces in eV/Ang:
  0 Cu    0.02113   -0.01425    0.04454
  1 Cu   -0.07849    0.10258    0.14664
  2 Cu   -0.08302   -0.12759    0.11616
  3 Cu    0.23634   -0.12931    0.11189
  4 Cu    0.12124    0.02914   -0.07575
  5 Cu    0.06955    0.05776    0.10118
  6 Cu    0.00330    0.03251   -0.13927
  7 Cu    0.00818    0.00463   -0.04185
  8 Cu   -0.00919   -0.00305   -0.04727
  9 Cu   -0.10655    0.03877   -0.04334
 10 Cu    0.07943    0.11165    0.01959
 11 Cu    0.02735    0.02173    0.07419
 12 Cu   -0.01011    0.07107   -0.01842
 13 Cu   -0.00933   -0.03945   -0.10878
 14 Cu   -0.03698    0.00008    0.07087
 15 Cu   -0.01122   -0.05807    0.15762
 16 Cu    0.06692   -0.04540    0.02696
 17 Cu   -0.02770   -0.01215    0.28668
 18 Cu   -0.06415    0.11836   -0.57671
 19 Cu   -0.39713   -0.28080   -0.62417
 20 Cu    0.14776    0.26648    0.97483
 21 Cu   -0.05391   -0.09568    0.19797
 22 Cu    0.16207    0.00679   -0.03813
 23 Cu    0.00904   -0.06887    0.05451
 24 Cu   -0.02921   -0.60693   -0.57194
 25 Cu   -0.02492   -0.11972   -0.09925
 26 Cu    0.05714   -0.03838   -0.02616
 27 Cu   -0.10034    0.00970   -0.02169
 28 Cu   -0.02041   -0.04921   -0.08559
 29 Cu   -0.01843    0.03679    0.07728
 30 Cu    0.00245    0.15698    0.10207
 31 Cu    0.09858    0.01857    0.06343
 32 Cu    0.16285   -0.02146    0.16252
 33 Cu   -0.11214    0.02117    0.14426
 34 Cu    0.11009    0.14902    0.05758
 35 Cu    0.00078   -0.39054    0.03799
 36 Cu   -0.32650   -0.11705    0.05622
 37 Cu    0.08537   -0.00011    0.04564
 38 Cu   -0.10402    0.02371   -0.13951
 39 Cu   -0.14097    0.05478   -0.00627
 40 Cu   -0.02824    0.13009   -0.00494
 41 Cu    0.07471   -0.07800   -0.12623
 42 Cu    0.00285   -0.03070   -0.12976
 43 Cu    0.01103   -0.01431   -0.11866
 44 Cu   -0.07588    0.01400   -0.01971
 45 Cu    0.41954   -0.21096   -0.48007
 46 Cu   -0.26496    0.02593    0.05116
 47 Cu   -0.03448    0.10017   -0.05926
 48 Cu    0.02005    0.09820    0.14785
 49 Cu    0.01997   -0.05579    0.10858
 50 Cu    0.07565   -0.01135   -0.07705
 51 Cu   -0.12502   -0.05069    0.04250
 52 Cu    0.04631    0.08028   -0.14887
 53 Cu   -0.10188    0.19431    0.07723
 54 Cl    0.03943    0.42514    0.01955
 55 Cl    0.00537    0.29531    0.18720
 56 Cl    0.13820   -0.12798    0.00177
 57 Cl   -0.03476    0.00161    0.07729
 58 Cl    0.19205    0.32869   -0.00770
 59 Cl   -0.21619   -0.00518   -0.03416
 60 Cl   -0.02876    0.02968   -0.02211
 61 Cl    0.07202   -0.01568    0.20523
 62 Cl    0.10147   -0.19987    0.04104
 63 Cl    0.14257    0.19248   -0.05190
 64 Cl   -0.03687   -0.42403   -0.13836
 65 Cl   -0.11140    0.18462   -0.01513

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.900637    0.102041   10.152821    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.254758    2.254434   10.111701    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.317041    0.163610   10.139960    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.572196    2.439532    9.987659    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.866388    3.109520   12.116547    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.598619    0.829725   12.164317    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.505096    3.080154   12.183547    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.233259    0.838463   12.201134    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517283    1.556165   14.385374    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.848024    3.782051   14.309535    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.874580    1.538714   14.306377    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.169907    3.792419   14.273264    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888981    0.019531   16.434920    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.181702    2.295613   16.513316    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273486    0.017263   16.420342    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586252    2.298183   16.429800    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.851018    3.042361   18.666796    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581019    0.779035   18.594286    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.499624    3.057377   18.604727    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.157363    0.812149   18.643043    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.498865    1.472674   20.534155    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.769856    3.822083   20.573395    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.890406    1.542446   20.879469    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.275588    3.816261   20.653890    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.531491    3.268876    6.969017    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.933255    4.696280    9.994363    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.199765    5.355780   12.170568    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.847725    5.324112   12.179486    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.140853    6.094529   14.325659    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513737    6.044296   14.282602    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.492530    4.503020   16.391839    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.872361    4.545421   16.431218    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200894    5.319789   18.520092    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.791771    5.311947   18.499483    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.124436    5.983440   20.654021    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.518532    6.123799   20.740305    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.595616    0.195488    8.286913    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.719395    2.308718   10.076543    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.134284    3.098108   12.143946    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.822728    0.818621   12.180664    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129017    1.525505   14.316101    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.420532    3.819372   14.298299    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502749    0.029511   16.534208    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.828619    2.288695   16.527016    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.172501    3.006546   18.643177    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.818845    0.791630   18.638385    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.096733    1.511193   20.885128    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.416089    3.748728   20.967012    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.087577    4.612905    9.959846    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.423684    5.386939   12.044667    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.709101    6.086847   14.315958    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.143910    4.553856   16.446822    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.403493    5.256417   18.625238    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.743748    5.965064   20.625192    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.386351    1.963051   26.124406    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.655177    4.196536    4.984803    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.606041    3.334828   22.637759    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.329572    2.900782    8.106262    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.248412    5.918179    8.185561    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.270236   -0.070922   22.616647    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.322828    3.279574   22.661287    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.813635    2.728372    8.064731    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.766490    6.044640    8.137541    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.407028   -0.036797   22.661685    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.544238    3.943296   26.491424    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.504995    1.106480    6.199798    ( 0.0000,  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 21:23:38 -4527.221147  -1.74
iter:   2 21:24:26 -4526.763707  -2.60  -2.27
iter:   3 21:25:15 -4526.365660  -3.10  -2.24
iter:   4 21:26:04 -4526.036471  -3.89  -2.45
iter:   5 21:26:53 -4525.956799  -3.18  -2.56
iter:   6 21:27:45 -4526.068165c -3.87  -2.54
iter:   7 21:28:33 -4526.019328c -5.12  -2.44
iter:   8 21:29:22 -4525.900838c -4.88  -2.47
iter:   9 21:30:10 -4525.927281c -3.71  -2.58
iter:  10 21:30:58 -4525.838496c -4.19  -2.75
iter:  11 21:31:47 -4525.798817c -4.23  -2.95
iter:  12 21:32:38 -4525.882400c -4.30  -2.94
iter:  13 21:33:27 -4525.823583c -4.20  -2.86
iter:  14 21:34:20 -4525.780630c -4.45  -2.82
iter:  15 21:35:12 -4525.777670c -4.88  -3.07
iter:  16 21:35:59 -4525.783135c -4.93  -3.13
iter:  17 21:36:47 -4525.775706c -5.58  -3.48
iter:  18 21:37:35 -4525.773570c -5.82  -3.63
iter:  19 21:38:23 -4525.774770c -6.51  -3.89
iter:  20 21:39:11 -4525.772491c -6.23  -3.86
iter:  21 21:40:05 -4525.773359c -6.65  -3.96
iter:  22 21:40:54 -4525.773728c -6.27  -4.06c
iter:  23 21:41:42 -4525.772799c -6.95  -4.05c
iter:  24 21:42:31 -4525.773423c -6.86  -4.22c
iter:  25 21:43:19 -4525.773209c -6.90  -4.26c
iter:  26 21:44:07 -4525.772943c -7.46c -4.44c

Converged after 26 iterations.

Dipole moment: (-6.508134, 2.298983, 1.068278) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +503.425270
Potential:     -534.983078
External:        +0.000000
XC:            -4493.138725
Entropy (-ST):   -0.633060
Local:           -0.759881
--------------------------
Free energy:   -4526.089473
Extrapolated:  -4525.772943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.44106    1.22098
  0   338      0.52536    0.80567
  0   339      0.58438    0.54425
  0   340      0.68805    0.23412

  1   337      0.14848    1.93384
  1   338      0.20984    1.88112
  1   339      0.32182    1.67556
  1   340      0.41777    1.32850


Fermi level: 0.48600

No gap

Forces in eV/Ang:
  0 Cu   -0.04157    0.03027    0.15261
  1 Cu   -0.07950    0.12407   -0.02841
  2 Cu   -0.05904   -0.10076    0.06676
  3 Cu    0.09830   -0.16005    0.05484
  4 Cu    0.07162    0.08046    0.02469
  5 Cu    0.02659    0.04072    0.08443
  6 Cu    0.03771    0.02369   -0.08208
  7 Cu    0.00863   -0.04976    0.02935
  8 Cu   -0.04073   -0.01927   -0.03505
  9 Cu   -0.10505    0.06473   -0.01874
 10 Cu    0.06499    0.09941    0.02815
 11 Cu    0.05362    0.02065    0.06234
 12 Cu   -0.04527    0.02106    0.01298
 13 Cu   -0.01699   -0.03184   -0.16590
 14 Cu    0.00693    0.00297    0.09629
 15 Cu   -0.02428   -0.04666    0.15998
 16 Cu    0.04383   -0.01999    0.00101
 17 Cu   -0.05037    0.06198    0.21845
 18 Cu   -0.04051    0.05977   -0.41379
 19 Cu   -0.17625   -0.24911   -0.38883
 20 Cu    0.02094    0.13604    0.80957
 21 Cu    0.08438   -0.08646    0.24487
 22 Cu    0.11261    0.06213   -0.14562
 23 Cu   -0.13150   -0.06475    0.06963
 24 Cu   -0.04231   -0.16712   -0.63906
 25 Cu   -0.00858   -0.08866   -0.04663
 26 Cu    0.03926   -0.06273   -0.04159
 27 Cu   -0.11382    0.03342   -0.02112
 28 Cu    0.00884   -0.03402   -0.11642
 29 Cu   -0.00962    0.04955    0.08431
 30 Cu    0.02983    0.15947    0.01553
 31 Cu    0.05385    0.03057    0.08943
 32 Cu    0.04250   -0.06509    0.15533
 33 Cu   -0.00740   -0.02907    0.18603
 34 Cu    0.17959    0.18062    0.00219
 35 Cu   -0.06591   -0.22065   -0.01460
 36 Cu   -0.30382   -0.13138   -0.01846
 37 Cu    0.14807   -0.01492    0.02523
 38 Cu   -0.03735    0.00785   -0.09568
 39 Cu   -0.14615    0.06670    0.02092
 40 Cu    0.02013    0.10177   -0.02053
 41 Cu    0.06203   -0.05053   -0.10753
 42 Cu    0.00392   -0.02452   -0.14733
 43 Cu    0.01214   -0.00667   -0.19563
 44 Cu   -0.08172    0.01587    0.01395
 45 Cu    0.26394   -0.18884   -0.40801
 46 Cu   -0.12668    0.03103   -0.04087
 47 Cu   -0.00215    0.07164   -0.13072
 48 Cu    0.02399    0.04301    0.13565
 49 Cu    0.04600   -0.09250    0.08605
 50 Cu    0.04496   -0.03580   -0.10553
 51 Cu   -0.10213   -0.03704    0.00906
 52 Cu    0.06573    0.10922   -0.00445
 53 Cu   -0.13748    0.16201    0.06880
 54 Cl    0.01427    0.11936   -0.04227
 55 Cl    0.00478    0.24807    0.32924
 56 Cl    0.12689   -0.06194    0.01682
 57 Cl   -0.00145   -0.14281    0.11924
 58 Cl    0.26294    0.25934   -0.11126
 59 Cl   -0.17046   -0.07508   -0.00698
 60 Cl   -0.01898    0.05156    0.00943
 61 Cl    0.07172    0.02655    0.23123
 62 Cl    0.05372   -0.00436    0.07464
 63 Cl    0.09623    0.09076   -0.05433
 64 Cl   -0.01218   -0.12299   -0.08261
 65 Cl   -0.10349   -0.19200   -0.03369

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.909786    0.101666   10.184922    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.250431    2.272353   10.145625    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.295211    0.124833   10.171919    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.636855    2.407568   10.024917    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.889763    3.103322   12.111453    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.605885    0.838058   12.189517    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.499496    3.091038   12.160273    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.236573    0.831869   12.197444    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.519008    1.552211   14.354351    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.825081    3.787618   14.297882    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891969    1.555451   14.311274    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.180474    3.798741   14.287185    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.882676    0.042093   16.427724    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.186621    2.294874   16.478468    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267427    0.022597   16.431482    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584929    2.291984   16.461286    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.862110    3.038511   18.667640    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575030    0.778093   18.674291    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.490647    3.031722   18.532221    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.137531    0.784964   18.579465    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.520014    1.511568   20.673217    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.748642    3.803115   20.588204    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.914803    1.529910   20.869527    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.278119    3.801352   20.644483    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.517115    3.267023    6.881467    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.924726    4.655598    9.967969    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.205640    5.348087   12.175267    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.828856    5.323698   12.184715    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.136825    6.074259   14.310090    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510287    6.058890   14.307317    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.491241    4.533932   16.422151    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892158    4.546626   16.431563    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.236323    5.323386   18.559643    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.766595    5.324529   18.526869    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.135376    6.017835   20.642583    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.523541    6.058372   20.754887    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.531321    0.170955    8.273517    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.724881    2.302080   10.088806    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.111946    3.097456   12.110543    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.800067    0.817732   12.173588    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.117357    1.555266   14.319923    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.432733    3.797915   14.272826    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503217    0.019161   16.483623    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.823174    2.287525   16.497896    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.156814    3.023415   18.624508    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.863146    0.769604   18.590981    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.050544    1.517330   20.888706    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.403037    3.767588   20.925571    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.090172    4.633366    9.972751    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.428398    5.368148   12.062800    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.727451    6.086549   14.301703    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.118606    4.545764   16.443644    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.414113    5.274437   18.577390    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.726069    6.009422   20.628394    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.384400    1.999192   26.114790    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.659137    4.249359    5.038860    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.622730    3.268050   22.631470    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.346904    2.907733    8.130217    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.273916    6.011737    8.181691    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.244535   -0.090497   22.637474    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.321301    3.263571   22.635131    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.828962    2.742360    8.135102    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.773245    6.027282    8.145466    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.434031   -0.014526   22.677144    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.532707    3.945639   26.476308    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.497123    1.071260    6.157109    ( 0.0000,  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 21:45:24 -4540.816021  -1.33
iter:   2 21:46:12 -4598.942337  -0.90  -1.63
iter:   3 21:47:00 -4543.713037  -1.12  -1.29
iter:   4 21:47:48 -4528.568458  -2.20  -1.68
iter:   5 21:48:36 -4527.187817  -2.84  -2.16
iter:   6 21:49:24 -4526.398257  -3.02  -2.28
iter:   7 21:50:13 -4528.810294  -2.55  -2.41
iter:   8 21:51:05 -4526.389570  -3.55  -1.99
iter:   9 21:51:56 -4526.217109  -4.28  -2.39
iter:  10 21:52:38 -4526.103528c -4.73  -2.49
iter:  11 21:53:24 -4526.041839c -4.06  -2.59
iter:  12 21:54:17 -4526.033585c -4.30  -2.73
iter:  13 21:55:12 -4526.020910c -4.17  -2.84
iter:  14 21:56:02 -4526.010107c -4.20  -2.96
iter:  15 21:56:51 -4526.008906c -4.53  -3.11
iter:  16 21:57:41 -4526.008018c -4.87  -3.00
iter:  17 21:58:31 -4525.999496c -4.87  -3.16
iter:  18 21:59:20 -4525.999543c -5.26  -3.23
iter:  19 22:00:09 -4526.000755c -5.39  -3.20
iter:  20 22:01:07 -4526.009923c -5.05  -3.36
iter:  21 22:02:03 -4526.005793c -5.20  -3.43
iter:  22 22:02:57 -4526.004866c -5.88  -3.61
iter:  23 22:03:46 -4526.003191c -6.26  -3.65
iter:  24 22:04:37 -4526.001005c -5.71  -3.71
iter:  25 22:05:30 -4526.003954c -6.35  -3.84
iter:  26 22:06:28 -4526.000661c -6.22  -3.74
iter:  27 22:07:20 -4526.000727c -5.95  -3.97
iter:  28 22:08:09 -4526.000904c -6.41  -4.16c
iter:  29 22:08:58 -4526.000571c -6.37  -4.35c
iter:  30 22:09:49 -4526.000451c -7.42c -4.40c

Converged after 30 iterations.

Dipole moment: (-8.679064, 2.992666, 1.019328) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +505.750957
Potential:     -536.921011
External:        +0.000000
XC:            -4493.754166
Entropy (-ST):   -0.630177
Local:           -0.761143
--------------------------
Free energy:   -4526.315540
Extrapolated:  -4526.000451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.46673    1.24507
  0   338      0.55789    0.79718
  0   339      0.62040    0.52368
  0   340      0.72514    0.22136

  1   337      0.17153    1.93860
  1   338      0.24677    1.87404
  1   339      0.35438    1.67065
  1   340      0.45092    1.31779


Fermi level: 0.51676

No gap

Forces in eV/Ang:
  0 Cu   -0.10783    0.00414    0.11120
  1 Cu    0.04757    0.03048   -0.17908
  2 Cu    0.04410   -0.01627   -0.02748
  3 Cu   -0.24100   -0.13082   -0.04155
  4 Cu   -0.04261    0.13692    0.19551
  5 Cu   -0.08681   -0.00047    0.05555
  6 Cu    0.07792    0.00886    0.06642
  7 Cu    0.00812   -0.08336    0.10502
  8 Cu   -0.05563   -0.03193   -0.00691
  9 Cu   -0.03185    0.07943    0.01088
 10 Cu   -0.01221    0.01129    0.01985
 11 Cu    0.06777    0.03336   -0.01210
 12 Cu   -0.05148   -0.09872    0.06648
 13 Cu   -0.02890   -0.00577   -0.14103
 14 Cu    0.06675   -0.00398    0.07251
 15 Cu   -0.01745    0.00585    0.06085
 16 Cu   -0.03259   -0.00898   -0.05972
 17 Cu   -0.00794    0.15710    0.01628
 18 Cu    0.04088   -0.04240    0.20853
 19 Cu    0.23032   -0.00631    0.14100
 20 Cu   -0.15153   -0.08545   -0.20173
 21 Cu    0.20484   -0.00760    0.05030
 22 Cu   -0.03524    0.05057   -0.12203
 23 Cu   -0.21468   -0.00366   -0.02407
 24 Cu   -0.13342   -0.71086    0.13155
 25 Cu    0.02529    0.05801    0.06383
 26 Cu   -0.00060   -0.03324   -0.02914
 27 Cu   -0.05616    0.04173   -0.01904
 28 Cu    0.03345    0.02012   -0.07364
 29 Cu   -0.00043    0.06390    0.00535
 30 Cu    0.05098    0.07444   -0.14157
 31 Cu   -0.06629    0.01370    0.08498
 32 Cu   -0.16989   -0.12605    0.04824
 33 Cu    0.18322   -0.11418    0.09923
 34 Cu    0.11580    0.08637    0.00184
 35 Cu   -0.09522    0.09262    0.15079
 36 Cu   -0.01101   -0.17360   -0.12397
 37 Cu    0.09568   -0.04722    0.02313
 38 Cu    0.09114    0.01286    0.06959
 39 Cu   -0.03821    0.04807    0.07456
 40 Cu    0.09593   -0.01459   -0.04007
 41 Cu   -0.01809    0.05035    0.03334
 42 Cu   -0.00725    0.00483   -0.07300
 43 Cu    0.01032   -0.00181   -0.20199
 44 Cu   -0.04465   -0.00367    0.08176
 45 Cu   -0.22404    0.04741    0.04511
 46 Cu    0.22136   -0.00994   -0.11835
 47 Cu    0.04707    0.00895   -0.14479
 48 Cu    0.03729   -0.05112    0.05209
 49 Cu    0.04248   -0.07151   -0.00738
 50 Cu   -0.02348   -0.03836   -0.06840
 51 Cu    0.00903    0.01266   -0.03718
 52 Cu    0.05327    0.05507    0.19521
 53 Cu   -0.08107   -0.01061    0.03969
 54 Cl   -0.03593   -0.52477   -0.15767
 55 Cl    0.09414    0.69428   -0.52836
 56 Cl    0.10515    0.12850    0.05759
 57 Cl    0.05812   -0.21322   -0.00177
 58 Cl    0.16189    0.02315   -0.08020
 59 Cl   -0.11543   -0.12770   -0.14117
 60 Cl   -0.03943    0.06938    0.09149
 61 Cl    0.02924    0.09059    0.05324
 62 Cl   -0.12307    0.22386    0.12573
 63 Cl    0.01615   -0.11388   -0.07614
 64 Cl    0.03630    0.51563    0.03962
 65 Cl   -0.00644   -0.02976    0.11936

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.905041    0.112102   10.194292    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.246927    2.281864   10.141580    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.292631    0.129474   10.179028    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.639691    2.409282   10.030724    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.893941    3.118212   12.112303    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.608586    0.849385   12.196681    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.500894    3.096550   12.158757    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.236973    0.836234   12.201355    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516854    1.553273   14.358739    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819629    3.795091   14.299223    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894640    1.565304   14.312954    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.181823    3.803440   14.291457    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.878990    0.042031   16.429537    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.183290    2.293817   16.469546    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267513    0.021739   16.439394    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584712    2.287669   16.475380    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.862052    3.034722   18.679157    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.572619    0.779249   18.700022    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.487807    3.034913   18.518593    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.133669    0.777472   18.571041    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.515784    1.519334   20.626908    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.753999    3.797908   20.607323    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.918375    1.530131   20.874875    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.270244    3.798066   20.658422    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.518289    3.139850    6.727112    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.923508    4.666145    9.966917    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209677    5.354068   12.175542    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.823963    5.331223   12.183772    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.136255    6.075970   14.308854    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.509236    6.065742   14.311010    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.491613    4.543908   16.419570    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892872    4.545127   16.441290    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.239744    5.315688   18.571864    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.765141    5.320234   18.539337    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.143626    6.019488   20.639628    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.519026    6.039139   20.780238    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.522254    0.154792    8.216308    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.729333    2.307163   10.089886    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.110116    3.106518   12.106958    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.794474    0.830838   12.181204    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.119942    1.563675   14.322433    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434233    3.799265   14.271440    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502103    0.016948   16.481335    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.825058    2.287616   16.488339    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.153333    3.021684   18.634463    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.869413    0.765080   18.580301    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.047700    1.514004   20.900861    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.401516    3.764338   20.936353    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.094435    4.640017    9.978269    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.431194    5.371724   12.072227    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.729221    6.088263   14.302064    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.113713    4.541312   16.447777    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.416364    5.274661   18.576843    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.721801    6.007602   20.626461    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.379172    1.969761   26.221592    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.679522    4.323475    4.925578    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.621522    3.262382   22.645824    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.366556    2.915182    8.123376    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.296363    6.034734    8.184359    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.209567   -0.107364   22.624519    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.328927    3.261977   22.651016    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.824801    2.747131    8.140350    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.780898    6.041015    8.155619    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.430345   -0.012665   22.669699    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.532514    3.916348   26.594005    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.491793    1.068125    6.102033    ( 0.0000,  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 22:11:06 -4528.422082  -1.78
iter:   2 22:11:56 -4528.899900  -2.31  -2.21
iter:   3 22:12:45 -4526.837321  -2.80  -2.02
iter:   4 22:13:32 -4526.630109  -3.76  -2.50
iter:   5 22:14:22 -4526.401353  -3.28  -2.52
iter:   6 22:15:10 -4526.159574  -4.24  -2.55
iter:   7 22:15:59 -4526.184694c -4.56  -2.86
iter:   8 22:16:47 -4526.222811c -4.01  -2.75
iter:   9 22:17:38 -4526.132537c -4.11  -2.85
iter:  10 22:18:40 -4526.121321c -4.71  -3.09
iter:  11 22:19:29 -4526.121534c -4.80  -3.29
iter:  12 22:20:19 -4526.128284c -5.28  -3.41
iter:  13 22:21:07 -4526.117846c -5.24  -3.48
iter:  14 22:22:01 -4526.120239c -5.82  -3.60
iter:  15 22:22:59 -4526.121502c -6.37  -3.87
iter:  16 22:23:50 -4526.123204c -5.90  -3.92
iter:  17 22:24:44 -4526.120074c -6.16  -3.87
iter:  18 22:25:41 -4526.120922c -6.96  -4.00c
iter:  19 22:26:34 -4526.120822c -6.51  -4.16c
iter:  20 22:27:30 -4526.120880c -7.15  -4.37c
iter:  21 22:28:22 -4526.121240c -7.61c -4.46c

Converged after 21 iterations.

Dipole moment: (-7.770087, 4.445025, 1.041598) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +505.904627
Potential:     -537.165051
External:        +0.000000
XC:            -4493.781783
Entropy (-ST):   -0.630551
Local:           -0.763756
--------------------------
Free energy:   -4526.436516
Extrapolated:  -4526.121240

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.46151    1.29293
  0   338      0.56231    0.80045
  0   339      0.62667    0.51917
  0   340      0.73011    0.22161

  1   337      0.16659    1.94430
  1   338      0.25749    1.86724
  1   339      0.35850    1.67332
  1   340      0.45016    1.34389


Fermi level: 0.52186

No gap

Forces in eV/Ang:
  0 Cu   -0.09958   -0.02689    0.06677
  1 Cu    0.06744    0.03393   -0.13775
  2 Cu    0.06600    0.01890    0.02657
  3 Cu   -0.24470   -0.09697   -0.08289
  4 Cu   -0.05009    0.09537    0.18306
  5 Cu   -0.11370   -0.00485    0.04400
  6 Cu    0.06295    0.00788    0.06984
  7 Cu    0.00246   -0.05800    0.08552
  8 Cu   -0.03989   -0.02632   -0.02629
  9 Cu   -0.00360    0.06493   -0.00316
 10 Cu   -0.03270   -0.01862    0.03356
 11 Cu    0.06359    0.04555   -0.02773
 12 Cu   -0.03875   -0.10620    0.07447
 13 Cu   -0.01271    0.00906   -0.08839
 14 Cu    0.06698   -0.00559    0.04727
 15 Cu   -0.01895    0.02465    0.03760
 16 Cu   -0.03219   -0.00758   -0.07641
 17 Cu    0.00600    0.11361   -0.02318
 18 Cu    0.05989   -0.03197    0.26649
 19 Cu    0.21929    0.01768    0.12547
 20 Cu   -0.12965   -0.11104   -0.13049
 21 Cu    0.14209   -0.00032   -0.02932
 22 Cu   -0.04569    0.04562   -0.11957
 23 Cu   -0.15888   -0.01136   -0.07142
 24 Cu   -0.07123    0.48114   -0.33505
 25 Cu    0.02420    0.02351    0.06640
 26 Cu   -0.01309   -0.01301   -0.01695
 27 Cu   -0.03238    0.03450   -0.00813
 28 Cu    0.02759    0.01940   -0.04989
 29 Cu    0.00216    0.07434   -0.00742
 30 Cu    0.04385    0.03511   -0.11412
 31 Cu   -0.07535    0.01237    0.06100
 32 Cu   -0.17284   -0.09707    0.02686
 33 Cu    0.18154   -0.10495    0.07570
 34 Cu    0.08575    0.08070    0.01016
 35 Cu   -0.08189    0.14829    0.12528
 36 Cu    0.09046   -0.20722   -0.08200
 37 Cu    0.06800   -0.03733    0.04672
 38 Cu    0.10190    0.00846    0.10155
 39 Cu    0.00368    0.01576    0.05722
 40 Cu    0.08770   -0.03258   -0.02726
 41 Cu   -0.03287    0.06261    0.07684
 42 Cu   -0.01010    0.00176   -0.07062
 43 Cu   -0.00586    0.00460   -0.15473
 44 Cu   -0.04666    0.00125    0.07463
 45 Cu   -0.23653    0.05504    0.05654
 46 Cu    0.21615   -0.00086   -0.14187
 47 Cu    0.05345    0.00891   -0.13802
 48 Cu    0.02687   -0.04922    0.03966
 49 Cu    0.03122   -0.05196   -0.03175
 50 Cu   -0.02221   -0.03043   -0.04532
 51 Cu    0.03462    0.03228   -0.03658
 52 Cu    0.04107    0.03479    0.19223
 53 Cu   -0.08168   -0.00109    0.02723
 54 Cl   -0.03387   -0.47827   -0.17922
 55 Cl    0.03340    0.27701    0.19585
 56 Cl    0.13066    0.13951    0.07427
 57 Cl    0.04617   -0.21745    0.01448
 58 Cl    0.10731    0.00044   -0.06582
 59 Cl   -0.10834   -0.12244   -0.10621
 60 Cl   -0.05576    0.04394    0.09467
 61 Cl    0.02602    0.08613    0.04269
 62 Cl   -0.17133    0.23265    0.05274
 63 Cl    0.01059   -0.14387   -0.02234
 64 Cl    0.03629    0.48742    0.01151
 65 Cl    0.01104   -0.73545   -0.16091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.888650    0.114270   10.201182    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.261121    2.284721   10.104616    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.294967    0.129235   10.192932    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.612362    2.393837   10.024468    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.895889    3.129345   12.125845    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.597328    0.851914   12.209916    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509670    3.091635   12.157343    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.236032    0.831427   12.205335    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511640    1.548366   14.360145    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.816836    3.804782   14.299486    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894084    1.568520   14.316894    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.190982    3.807491   14.292360    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.875800    0.028961   16.439651    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.180230    2.293211   16.456593    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271954    0.019664   16.447454    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581428    2.288459   16.482552    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.861572    3.031968   18.670130    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.571976    0.796021   18.701211    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.492473    3.041178   18.545537    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.151775    0.777324   18.573873    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.502014    1.520162   20.611702    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.768054    3.803067   20.643413    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.916604    1.539972   20.856846    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.249711    3.804481   20.673573    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.505645    3.123785    6.682676    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.925801    4.673536    9.970751    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.214793    5.349196   12.172337    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.816378    5.332593   12.180576    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.138833    6.077772   14.300450    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.509416    6.074740   14.311525    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.496866    4.554877   16.408881    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.885281    4.545903   16.451361    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.224808    5.299532   18.576667    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.781889    5.305385   18.558507    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.158921    6.028522   20.640364    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.505246    6.040485   20.795597    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.529666    0.126992    8.206764    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.739079    2.299074   10.084830    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.118167    3.109874   12.116427    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.788865    0.837968   12.193324    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130341    1.563222   14.320316    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.433718    3.805426   14.277165    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.500048    0.016332   16.473328    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.825385    2.289205   16.465401    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.140963    3.024801   18.646859    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.846838    0.773164   18.577256    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.068287    1.518904   20.884537    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.407718    3.767195   20.922578    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.096175    4.633958    9.987013    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.435180    5.363749   12.075417    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.730577    6.082809   14.295281    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.114765    4.542221   16.446996    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.421661    5.278872   18.589876    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.711842    6.010510   20.624923    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.376859    1.942535   26.224457    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.690828    4.385945    4.903697    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.647583    3.272868   22.668293    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.364152    2.894501    8.106914    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.319766    6.046343    8.192610    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.185257   -0.120603   22.592999    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.325516    3.264451   22.673043    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.822352    2.769454    8.140535    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.778993    6.067572    8.167391    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.431889   -0.020591   22.651414    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.538926    3.911911   26.611893    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.479575    0.999134    6.079346    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:29:34 -4528.075007  -2.02
iter:   2 22:30:21 -4528.641656  -2.47  -2.27
iter:   3 22:31:09 -4527.000021  -2.84  -2.04
iter:   4 22:32:09 -4526.916721  -3.80  -2.45
iter:   5 22:33:04 -4526.334512  -3.16  -2.47
iter:   6 22:34:00 -4526.313163  -4.21  -2.82
iter:   7 22:34:48 -4526.370285c -3.68  -2.84
iter:   8 22:35:37 -4526.281654c -3.96  -2.88
iter:   9 22:36:24 -4526.276710c -4.68  -3.00
iter:  10 22:37:16 -4526.270825c -5.06  -3.23
iter:  11 22:38:08 -4526.274329c -4.87  -3.25
iter:  12 22:38:57 -4526.275711c -5.21  -3.49
iter:  13 22:39:47 -4526.271367c -5.56  -3.73
iter:  14 22:40:42 -4526.275104c -6.20  -3.70
iter:  15 22:41:31 -4526.274443c -5.74  -3.83
iter:  16 22:42:18 -4526.274644c -6.10  -4.00c
iter:  17 22:43:07 -4526.274572c -6.65  -4.10c
iter:  18 22:43:55 -4526.274454c -7.60c -4.17c

Converged after 18 iterations.

Dipole moment: (-5.375811, 7.480013, 1.083395) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +502.283643
Potential:     -534.326129
External:        +0.000000
XC:            -4493.135883
Entropy (-ST):   -0.635689
Local:           -0.778240
--------------------------
Free energy:   -4526.592298
Extrapolated:  -4526.274454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.43569    1.35256
  0   338      0.54854    0.80661
  0   339      0.61959    0.49863
  0   340      0.71763    0.22160

  1   337      0.16814    1.93617
  1   338      0.25528    1.85392
  1   339      0.34576    1.67399
  1   340      0.42589    1.39472


Fermi level: 0.50937

No gap

Forces in eV/Ang:
  0 Cu   -0.05054   -0.02238    0.05540
  1 Cu   -0.02463    0.02136    0.10270
  2 Cu    0.04054    0.01253    0.05830
  3 Cu   -0.06571   -0.01153   -0.01465
  4 Cu   -0.01555   -0.03035    0.01227
  5 Cu   -0.04044    0.00478   -0.00824
  6 Cu   -0.00176   -0.00185    0.01866
  7 Cu   -0.02603    0.01327   -0.00244
  8 Cu    0.00056    0.00491   -0.05207
  9 Cu    0.02233    0.01691   -0.02669
 10 Cu   -0.02744   -0.02224    0.03633
 11 Cu    0.02399    0.03824   -0.01999
 12 Cu   -0.00221   -0.02814    0.06861
 13 Cu    0.03173    0.03267    0.03971
 14 Cu    0.01356    0.00917    0.03697
 15 Cu   -0.01517    0.01213    0.01971
 16 Cu   -0.01547    0.00058   -0.05528
 17 Cu   -0.00484   -0.05782   -0.03783
 18 Cu    0.03857   -0.00884    0.08288
 19 Cu    0.09444    0.01311    0.03650
 20 Cu   -0.01134   -0.04598   -0.01244
 21 Cu    0.00691   -0.01666   -0.06724
 22 Cu   -0.04089    0.03229   -0.07961
 23 Cu   -0.04517   -0.03858   -0.07577
 24 Cu   -0.06445    0.26846   -0.63790
 25 Cu    0.00113   -0.05194    0.04447
 26 Cu   -0.02223    0.00507    0.01977
 27 Cu    0.00413    0.02579    0.01417
 28 Cu   -0.00008    0.00940   -0.00689
 29 Cu    0.00553    0.05395   -0.00941
 30 Cu    0.00599   -0.04451    0.02464
 31 Cu   -0.02703    0.01171    0.00918
 32 Cu   -0.03738    0.02702    0.01935
 33 Cu    0.03967   -0.00800    0.03816
 34 Cu    0.01880    0.04399   -0.00267
 35 Cu   -0.04725    0.11278    0.03391
 36 Cu    0.10781   -0.17896   -0.08411
 37 Cu    0.04501   -0.02108    0.11512
 38 Cu    0.05385    0.00177    0.07632
 39 Cu    0.03139   -0.02357    0.01143
 40 Cu    0.01447   -0.00822    0.01653
 41 Cu   -0.01878    0.03496    0.09572
 42 Cu    0.00100   -0.00943   -0.04571
 43 Cu   -0.04008    0.01877    0.00009
 44 Cu   -0.01038    0.00036    0.01687
 45 Cu   -0.09583    0.01582    0.01531
 46 Cu    0.08277    0.00389   -0.09296
 47 Cu    0.04081    0.00445   -0.08288
 48 Cu    0.01276   -0.00585    0.02489
 49 Cu    0.01142    0.00804   -0.03243
 50 Cu   -0.00242   -0.00314    0.00403
 51 Cu    0.03585    0.03006   -0.00021
 52 Cu    0.00659   -0.01060    0.08468
 53 Cu   -0.03473    0.02719   -0.00676
 54 Cl    0.00349   -0.00128   -0.07042
 55 Cl    0.00521    0.07302    0.47253
 56 Cl    0.12048    0.07962    0.03041
 57 Cl    0.05496   -0.09758   -0.03015
 58 Cl   -0.03553   -0.03746   -0.02028
 59 Cl   -0.10138   -0.06859    0.00498
 60 Cl   -0.02448    0.00329    0.01850
 61 Cl   -0.00798    0.06279   -0.01742
 62 Cl   -0.08322    0.09452    0.00142
 63 Cl    0.01983   -0.06695    0.03976
 64 Cl   -0.00144    0.01263   -0.06229
 65 Cl    0.04270   -0.32607   -0.08924

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.880000    0.118182   10.213430    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.268369    2.293102   10.098425    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.301186    0.137198   10.208875    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.602326    2.389103   10.023445    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.897008    3.139541   12.137963    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587779    0.860209   12.219744    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512121    3.099027   12.158445    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.234793    0.835717   12.211699    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508408    1.549212   14.354876    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814239    3.814484   14.297660    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892095    1.572940   14.326396    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.198013    3.817730   14.294032    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.871788    0.021701   16.451483    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.180327    2.296404   16.451057    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276668    0.019656   16.457807    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578377    2.291499   16.498814    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.860114    3.028796   18.669079    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.570611    0.799480   18.713962    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.497968    3.036145   18.558203    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.163013    0.769561   18.569065    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.494250    1.511940   20.565392    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.774500    3.800261   20.656974    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.912987    1.543579   20.850361    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.235546    3.801121   20.678255    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.489183    3.065465    6.492078    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.928329    4.675373    9.973311    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.214495    5.356461   12.173346    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.810760    5.341958   12.184232    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.140045    6.079489   14.295210    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.508951    6.088548   14.315371    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.499999    4.559404   16.409220    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.879396    4.548023   16.462375    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.218747    5.291285   18.590151    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.790443    5.295638   18.576977    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.168114    6.039152   20.646883    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.494529    6.043322   20.799189    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.538112    0.088024    8.149282    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.747211    2.298415   10.094743    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.124304    3.117065   12.124665    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.786843    0.845168   12.202119    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.137066    1.568265   14.323279    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.431595    3.811017   14.288696    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.498927    0.013789   16.461011    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.823151    2.290745   16.451391    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.132723    3.026473   18.660864    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.835014    0.769588   18.571234    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.082175    1.517143   20.880916    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.411503    3.767875   20.919081    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.100781    4.640014    9.994462    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438431    5.361639   12.079054    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.731731    6.082181   14.292025    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.116240    4.544673   16.448813    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.425959    5.279572   18.606874    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.701456    6.014535   20.634107    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.370550    1.916872   26.294058    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.710318    4.466450    4.859189    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.660559    3.280056   22.685228    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.390670    2.881007    8.097028    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.335000    6.062301    8.195667    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.140794   -0.143783   22.577538    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.330395    3.262560   22.688929    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.821431    2.782449    8.148993    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.766635    6.092724    8.174250    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.437656   -0.031336   22.647896    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.540515    3.891560   26.701662    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.473638    0.942079    6.025587    ( 0.0000,  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 22:45:12 -4527.978844  -1.86
iter:   2 22:45:59 -4529.023928  -2.41  -2.27
iter:   3 22:46:58 -4526.882073  -3.01  -2.00
iter:   4 22:47:45 -4526.817393  -3.81  -2.52
iter:   5 22:48:34 -4526.452602  -3.61  -2.54
iter:   6 22:49:28 -4526.428304  -3.88  -2.82
iter:   7 22:50:18 -4526.438033c -4.83  -2.78
iter:   8 22:51:06 -4526.443821c -5.55  -2.75
iter:   9 22:51:55 -4526.406985c -5.09  -2.74
iter:  10 22:52:44 -4526.415423c -4.49  -2.87
iter:  11 22:53:32 -4526.430801c -4.98  -2.95
iter:  12 22:54:20 -4526.457869c -4.27  -2.97
iter:  13 22:55:13 -4526.421367c -4.98  -3.05
iter:  14 22:56:03 -4526.400638c -5.28  -3.21
iter:  15 22:56:51 -4526.476768c -4.05  -3.27
iter:  16 22:57:45 -4526.410542c -4.16  -2.70
iter:  17 22:58:33 -4526.401934c -5.28  -3.34
iter:  18 22:59:38 -4526.391782c -5.48  -3.54
iter:  19 23:00:31 -4526.390191c -5.57  -3.52
iter:  20 23:01:21 -4526.395597c -5.47  -3.70
iter:  21 23:02:10 -4526.393351c -5.80  -3.86
iter:  22 23:03:00 -4526.393366c -6.28  -4.03c
iter:  23 23:03:49 -4526.392161c -6.61  -4.09c
iter:  24 23:04:38 -4526.392849c -7.20  -4.33c
iter:  25 23:05:28 -4526.392600c -7.77c -4.35c

Converged after 25 iterations.

Dipole moment: (-2.514104, 11.160332, 1.024599) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +503.076249
Potential:     -535.222534
External:        +0.000000
XC:            -4493.173235
Entropy (-ST):   -0.638113
Local:           -0.754022
--------------------------
Free energy:   -4526.711656
Extrapolated:  -4526.392600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.43681    1.38342
  0   338      0.55470    0.81671
  0   339      0.62873    0.49533
  0   340      0.72392    0.22550

  1   337      0.17922    1.93440
  1   338      0.26973    1.84531
  1   339      0.35422    1.67344
  1   340      0.42891    1.41659


Fermi level: 0.51762

No gap

Forces in eV/Ang:
  0 Cu   -0.01107   -0.02087    0.00031
  1 Cu   -0.07284    0.02416    0.16358
  2 Cu    0.00352   -0.03158    0.00033
  3 Cu    0.00875    0.04582   -0.02929
  4 Cu   -0.00287   -0.08647   -0.05747
  5 Cu    0.02752    0.01719   -0.00992
  6 Cu   -0.01847   -0.01293    0.00627
  7 Cu   -0.03788    0.03494   -0.04133
  8 Cu    0.01611    0.02641   -0.03552
  9 Cu    0.03520   -0.00349   -0.01260
 10 Cu   -0.01358   -0.01220    0.02659
 11 Cu   -0.01029    0.01747   -0.00320
 12 Cu    0.02319    0.01336    0.05161
 13 Cu    0.03927    0.02806    0.08583
 14 Cu   -0.01926    0.00806    0.01570
 15 Cu   -0.01195   -0.01116   -0.01580
 16 Cu    0.00621   -0.01046   -0.05501
 17 Cu   -0.00421   -0.10667   -0.09459
 18 Cu    0.00592    0.07576   -0.04377
 19 Cu   -0.01860    0.01446   -0.04062
 20 Cu    0.04830    0.02228    0.19810
 21 Cu   -0.04777   -0.01860    0.00303
 22 Cu   -0.01713    0.02337   -0.03593
 23 Cu    0.01981   -0.03586   -0.03611
 24 Cu   -0.08649    0.40709   -0.48285
 25 Cu    0.00706   -0.07769    0.02721
 26 Cu   -0.01384   -0.01617    0.03296
 27 Cu    0.02798    0.00537    0.00788
 28 Cu   -0.01820    0.01850    0.02607
 29 Cu    0.01049    0.01845   -0.00120
 30 Cu   -0.01501   -0.06375    0.07667
 31 Cu    0.01968    0.01410   -0.01712
 32 Cu    0.02448    0.06162   -0.01890
 33 Cu   -0.02732    0.03364   -0.01319
 34 Cu   -0.05131   -0.00127    0.01921
 35 Cu   -0.03887    0.04337    0.02541
 36 Cu    0.07282   -0.19046   -0.02987
 37 Cu    0.03896    0.01530    0.10071
 38 Cu    0.02096    0.00776    0.06579
 39 Cu    0.02180   -0.02887    0.00163
 40 Cu   -0.03314   -0.00011    0.04781
 41 Cu    0.00687    0.02137    0.08845
 42 Cu    0.00635   -0.00131   -0.00992
 43 Cu   -0.04076    0.02163    0.07225
 44 Cu    0.01694   -0.02820   -0.04067
 45 Cu    0.01581   -0.00018   -0.04079
 46 Cu   -0.01530    0.02738   -0.04403
 47 Cu    0.01743    0.00063   -0.03592
 48 Cu   -0.00088   -0.01137    0.00390
 49 Cu   -0.00753    0.05349   -0.03082
 50 Cu    0.00724    0.01688    0.04106
 51 Cu    0.01689    0.02475    0.03434
 52 Cu   -0.01952   -0.03350   -0.00087
 53 Cu    0.01909    0.02531   -0.03053
 54 Cl    0.01796    0.16644   -0.04771
 55 Cl    0.00429    0.10248    0.36461
 56 Cl    0.11636    0.04357   -0.04294
 57 Cl    0.06613   -0.05793   -0.01430
 58 Cl   -0.12281   -0.03738    0.02725
 59 Cl   -0.06785   -0.01712    0.05120
 60 Cl   -0.01154   -0.02894   -0.03585
 61 Cl   -0.00810    0.03712    0.00429
 62 Cl    0.01861    0.01559    0.00294
 63 Cl    0.02334   -0.01672    0.08139
 64 Cl   -0.01501   -0.15489   -0.10401
 65 Cl    0.04694   -0.40421   -0.21713

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.871349    0.122093   10.225677    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.275616    2.301484   10.092234    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.307405    0.145161   10.224818    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.592290    2.384370   10.022422    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.898128    3.149736   12.150082    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.578230    0.868505   12.229573    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.514573    3.106419   12.159547    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.233553    0.840006   12.218063    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.505176    1.550059   14.349608    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.811641    3.824186   14.295834    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890105    1.577360   14.335897    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205043    3.827969   14.295704    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.867776    0.014442   16.463314    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.180425    2.299598   16.445520    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.281382    0.019648   16.468160    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.575326    2.294539   16.515076    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.858656    3.025625   18.668028    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.569246    0.802939   18.726713    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.503462    3.031113   18.570869    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.174251    0.761798   18.564257    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.486485    1.503719   20.519082    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.780946    3.797455   20.670534    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.909370    1.547186   20.843876    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.221381    3.797761   20.682938    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.472720    3.007145    6.301479    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.930857    4.677211    9.975870    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.214197    5.363726   12.174356    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.805142    5.351323   12.187889    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.141256    6.081207   14.289970    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.508485    6.102355   14.319218    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503133    4.563931   16.409559    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.873512    4.550142   16.473390    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.212687    5.283038   18.603635    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.798997    5.285890   18.595448    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.177307    6.049783   20.653402    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.483812    6.046159   20.802781    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.546557    0.049056    8.091800    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.755343    2.297755   10.104656    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130441    3.124257   12.132903    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.784821    0.852368   12.210913    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.143792    1.573308   14.326242    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.429472    3.816608   14.300227    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.497806    0.011245   16.448695    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820917    2.292285   16.437380    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.124483    3.028144   18.674868    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.823190    0.766012   18.565212    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.096063    1.515381   20.877295    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.415287    3.768555   20.915584    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.105388    4.646070   10.001911    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.441683    5.359529   12.082691    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.732884    6.081552   14.288769    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.117716    4.547125   16.450629    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.430257    5.280272   18.623873    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.691070    6.018561   20.643291    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.364242    1.891209   26.363659    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.729809    4.546954    4.814682    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.673536    3.287244   22.702163    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.417188    2.867512    8.087142    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.350233    6.078259    8.198724    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.096331   -0.166963   22.562077    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.335275    3.260669   22.704816    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.820510    2.795443    8.157450    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.754276    6.117876    8.181109    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.443422   -0.042080   22.644379    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.542105    3.871209   26.791430    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.467700    0.885024    5.971828    ( 0.0000,  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 23:06:44 -4528.767499  -1.81
iter:   2 23:07:33 -4529.549303  -2.27  -2.20
iter:   3 23:08:24 -4527.107991  -2.80  -1.99
iter:   4 23:09:13 -4526.993550  -3.90  -2.49
iter:   5 23:10:01 -4526.515914  -3.59  -2.52
iter:   6 23:10:51 -4526.510281  -3.81  -2.77
iter:   7 23:11:39 -4526.509494c -4.81  -2.69
iter:   8 23:12:30 -4526.454404c -5.17  -2.69
iter:   9 23:13:24 -4526.470655c -4.59  -2.84
iter:  10 23:14:22 -4526.535038c -4.18  -2.93
iter:  11 23:15:10 -4526.467392c -4.26  -2.92
iter:  12 23:15:59 -4526.462749c -4.74  -2.96
iter:  13 23:16:51 -4526.430569c -4.66  -3.23
iter:  14 23:17:43 -4526.435351c -5.73  -3.15
iter:  15 23:18:37 -4526.437973c -5.03  -3.30
iter:  16 23:19:26 -4526.442090c -5.80  -3.72
iter:  17 23:20:21 -4526.437356c -5.95  -3.73
iter:  18 23:21:10 -4526.440650c -6.45  -3.95
iter:  19 23:22:00 -4526.437067c -6.41  -3.90
iter:  20 23:23:01 -4526.438488c -6.32  -3.93
iter:  21 23:24:02 -4526.438327c -6.79  -4.22c
iter:  22 23:25:01 -4526.438480c -7.50c -4.42c

Converged after 22 iterations.

Dipole moment: (0.477870, 14.708170, 0.975130) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +504.490452
Potential:     -536.646861
External:        +0.000000
XC:            -4493.219291
Entropy (-ST):   -0.639595
Local:           -0.742982
--------------------------
Free energy:   -4526.758277
Extrapolated:  -4526.438480

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.43444    1.40761
  0   338      0.55665    0.82357
  0   339      0.63338    0.49056
  0   340      0.72653    0.22700

  1   337      0.19342    1.92717
  1   338      0.27662    1.84019
  1   339      0.35456    1.68163
  1   340      0.42761    1.43569


Fermi level: 0.52099

No gap

Forces in eV/Ang:
  0 Cu    0.03723   -0.02109   -0.05839
  1 Cu   -0.11035    0.02425    0.21583
  2 Cu   -0.04173   -0.08122   -0.06445
  3 Cu    0.08796    0.10562   -0.04119
  4 Cu    0.01038   -0.14296   -0.12367
  5 Cu    0.09744    0.02885   -0.01554
  6 Cu   -0.03631   -0.02379   -0.00831
  7 Cu   -0.04986    0.05568   -0.08240
  8 Cu    0.03014    0.04954   -0.01634
  9 Cu    0.04913   -0.02375    0.00241
 10 Cu    0.00077   -0.00276    0.01805
 11 Cu   -0.04478   -0.00363    0.01515
 12 Cu    0.04915    0.05707    0.03544
 13 Cu    0.04638    0.02489    0.13371
 14 Cu   -0.05190    0.00743   -0.00401
 15 Cu   -0.00890   -0.03427   -0.05172
 16 Cu    0.02710   -0.01878   -0.05523
 17 Cu   -0.00363   -0.15603   -0.16042
 18 Cu   -0.02870    0.17679   -0.18703
 19 Cu   -0.14680    0.00739   -0.13720
 20 Cu    0.10686    0.09145    0.46203
 21 Cu   -0.10095   -0.02664    0.06542
 22 Cu    0.01094    0.01168    0.01207
 23 Cu    0.08545   -0.03889    0.00004
 24 Cu   -0.06654    0.57992   -0.47930
 25 Cu    0.01610   -0.09679    0.00781
 26 Cu   -0.00731   -0.03656    0.04404
 27 Cu    0.05275   -0.01565    0.00027
 28 Cu   -0.03677    0.02726    0.06042
 29 Cu    0.01597   -0.01935    0.01083
 30 Cu   -0.03694   -0.08527    0.12722
 31 Cu    0.06704    0.01614   -0.04110
 32 Cu    0.08540    0.09635   -0.06293
 33 Cu   -0.09433    0.07770   -0.07122
 34 Cu   -0.12935   -0.04539    0.04600
 35 Cu   -0.04180   -0.03154   -0.00376
 36 Cu    0.01159   -0.17813    0.01192
 37 Cu    0.02080    0.05088    0.07988
 38 Cu   -0.01271    0.01298    0.05200
 39 Cu    0.01347   -0.03564   -0.01321
 40 Cu   -0.08212    0.00932    0.08174
 41 Cu    0.03220    0.00711    0.08085
 42 Cu    0.01186    0.00809    0.02537
 43 Cu   -0.04119    0.02458    0.14505
 44 Cu    0.05069   -0.05801   -0.10164
 45 Cu    0.14013   -0.02272   -0.10973
 46 Cu   -0.11611    0.05353    0.00774
 47 Cu   -0.00877   -0.00534    0.01177
 48 Cu   -0.01813   -0.00923   -0.01911
 49 Cu   -0.02647    0.10194   -0.03352
 50 Cu    0.01662    0.03701    0.07859
 51 Cu   -0.00278    0.01906    0.07080
 52 Cu   -0.04615   -0.06275   -0.09162
 53 Cu    0.07404    0.02392   -0.05947
 54 Cl    0.03362    0.32997   -0.00225
 55 Cl   -0.01580    0.05495    0.38296
 56 Cl    0.10795   -0.00342   -0.09747
 57 Cl    0.06287   -0.01668    0.01693
 58 Cl   -0.21542   -0.04769    0.07637
 59 Cl   -0.00337    0.04813    0.12513
 60 Cl    0.00644   -0.07205   -0.07490
 61 Cl   -0.01379    0.01913    0.03160
 62 Cl    0.15147   -0.07056    0.01273
 63 Cl    0.01398    0.04866    0.14685
 64 Cl   -0.03103   -0.32494   -0.13192
 65 Cl    0.04402   -0.47555   -0.29412

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.867319    0.122258   10.237520    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.281736    2.307006   10.106223    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.308108    0.136403   10.238047    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.589480    2.378282   10.029330    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.900664    3.149557   12.160465    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.575872    0.877026   12.244552    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517652    3.110326   12.163733    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.230041    0.843222   12.220565    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.503814    1.552413   14.340664    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.810253    3.833067   14.296087    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890117    1.582161   14.345193    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.209520    3.837636   14.300526    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.866300    0.013336   16.475939    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.183596    2.304027   16.439523    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.281809    0.021048   16.479665    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.572489    2.292628   16.525195    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.861684    3.018343   18.657232    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.568289    0.797240   18.739254    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.504301    3.038606   18.563845    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.181181    0.762089   18.552109    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.485842    1.510657   20.545618    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.773878    3.793625   20.682603    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.912313    1.548364   20.842650    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.217003    3.792600   20.684361    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.450608    2.980097    6.104554    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.933872    4.669075    9.979890    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.214218    5.364747   12.181778    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.803480    5.356149   12.192884    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.138996    6.084061   14.288191    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.508792    6.115042   14.325219    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503051    4.567780   16.416321    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.873871    4.552087   16.479287    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.215459    5.281272   18.612122    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.799018    5.283816   18.604719    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.173791    6.059030   20.654574    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.468483    6.037650   20.829774    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.550233   -0.000288    8.027220    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.760679    2.295361   10.118601    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132351    3.134047   12.145078    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.782949    0.858011   12.220135    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.143852    1.580466   14.335187    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.430210    3.822110   14.315943    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.496955    0.010372   16.433504    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815308    2.295433   16.425478    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.118265    3.024733   18.671308    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.816703    0.767666   18.554288    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.098250    1.516280   20.874503    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.415663    3.772022   20.892019    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.104518    4.650435   10.002329    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442618    5.362604   12.082645    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.736233    6.083498   14.291356    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.116509    4.549605   16.453735    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432484    5.278059   18.620961    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.687647    6.027581   20.641058    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.356344    1.880057   26.431381    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.755749    4.648665    4.766487    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.689834    3.269409   22.702567    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.457889    2.872391    8.092393    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.339501    6.110648    8.206320    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.065272   -0.198403   22.558909    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.337651    3.240352   22.706454    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.821223    2.824948    8.177907    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.758925    6.136729    8.188139    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.443446   -0.055313   22.657396    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.541038    3.852868   26.877547    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.468026    0.799952    5.882790    ( 0.0000,  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 23:26:25 -4529.701982  -1.71
iter:   2 23:27:19 -4527.956530  -2.32  -2.16
iter:   3 23:28:16 -4527.071304  -2.88  -2.21
iter:   4 23:29:11 -4526.612729  -3.61  -2.52
iter:   5 23:30:03 -4526.780993  -3.97  -2.74
iter:   6 23:30:52 -4526.598861c -3.76  -2.68
iter:   7 23:31:43 -4526.608133c -4.11  -2.73
iter:   8 23:32:31 -4526.561736c -4.69  -3.04
iter:   9 23:33:23 -4526.553127c -4.76  -3.20
iter:  10 23:34:12 -4526.576012c -5.00  -3.15
iter:  11 23:34:53 -4526.567288c -5.52  -3.34
iter:  12 23:35:34 -4526.568586c -5.54  -3.48
iter:  13 23:36:25 -4526.564222c -5.48  -3.46
iter:  14 23:37:14 -4526.559817c -5.72  -3.68
iter:  15 23:38:09 -4526.559281c -6.63  -4.00c
iter:  16 23:38:57 -4526.560430c -6.09  -4.05c
iter:  17 23:39:46 -4526.560781c -6.69  -4.22c
iter:  18 23:40:34 -4526.561098c -7.17  -4.32c
iter:  19 23:41:23 -4526.559957c -7.46c -4.33c

Converged after 19 iterations.

Dipole moment: (2.862217, 18.858879, 0.968420) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +502.519884
Potential:     -535.168465
External:        +0.000000
XC:            -4492.846755
Entropy (-ST):   -0.641376
Local:           -0.743934
--------------------------
Free energy:   -4526.880645
Extrapolated:  -4526.559957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.43174    1.42079
  0   338      0.55781    0.82024
  0   339      0.63671    0.48009
  0   340      0.72936    0.22233

  1   337      0.21681    1.90927
  1   338      0.28057    1.83502
  1   339      0.34913    1.69712
  1   340      0.42396    1.45224


Fermi level: 0.52147

No gap

Forces in eV/Ang:
  0 Cu    0.03667    0.00416   -0.03808
  1 Cu   -0.14951    0.02520    0.18118
  2 Cu   -0.04711   -0.05126   -0.04474
  3 Cu    0.10330    0.13301   -0.05293
  4 Cu   -0.00764   -0.12667   -0.12605
  5 Cu    0.09184    0.00941   -0.06299
  6 Cu   -0.04376   -0.01157    0.01410
  7 Cu   -0.03956    0.05141   -0.06842
  8 Cu    0.02580    0.06134    0.01235
  9 Cu    0.04773   -0.02904    0.02038
 10 Cu    0.00594    0.00079    0.01110
 11 Cu   -0.05596   -0.02344    0.01335
 12 Cu    0.05266    0.06977   -0.00222
 13 Cu    0.03506    0.01006    0.14579
 14 Cu   -0.05611    0.00469   -0.03675
 15 Cu   -0.00389   -0.03086   -0.07437
 16 Cu    0.02300   -0.00059   -0.01864
 17 Cu    0.00152   -0.15845   -0.15865
 18 Cu   -0.02976    0.10030   -0.09117
 19 Cu   -0.11701    0.02293   -0.02579
 20 Cu    0.10979    0.07008    0.28056
 21 Cu   -0.06773   -0.01098    0.03358
 22 Cu   -0.01228   -0.00751    0.02246
 23 Cu    0.06408   -0.02276   -0.00977
 24 Cu   -0.01015    0.22239   -0.55321
 25 Cu    0.01934   -0.09538   -0.01531
 26 Cu   -0.00586   -0.03562    0.05005
 27 Cu    0.05131   -0.01707   -0.00346
 28 Cu   -0.03030    0.03146    0.06952
 29 Cu    0.01642   -0.04940    0.02341
 30 Cu   -0.03496   -0.07271    0.10491
 31 Cu    0.07428    0.01564   -0.04788
 32 Cu    0.06630    0.11198   -0.05513
 33 Cu   -0.08800    0.09199   -0.05201
 34 Cu   -0.11629   -0.06625    0.01934
 35 Cu   -0.04930   -0.02489   -0.07984
 36 Cu   -0.02904   -0.14646   -0.05646
 37 Cu    0.04086    0.06539    0.06151
 38 Cu   -0.00639   -0.00120    0.03434
 39 Cu    0.03638   -0.05323   -0.02898
 40 Cu   -0.08868    0.00398    0.07150
 41 Cu    0.04110    0.00278    0.03769
 42 Cu    0.01380    0.01544    0.06818
 43 Cu   -0.02952    0.02003    0.18439
 44 Cu    0.05618   -0.04700   -0.08127
 45 Cu    0.11328   -0.00476   -0.02077
 46 Cu   -0.12916    0.04859    0.03140
 47 Cu   -0.01893   -0.00851    0.02894
 48 Cu   -0.01611   -0.01257   -0.02938
 49 Cu   -0.02097    0.10539   -0.02568
 50 Cu    0.00763    0.04807    0.07487
 51 Cu   -0.00827    0.01450    0.07698
 52 Cu   -0.06280   -0.05101   -0.07243
 53 Cu    0.07904    0.02732   -0.02056
 54 Cl    0.02918    0.30054    0.00790
 55 Cl   -0.05725   -0.07685    0.43157
 56 Cl    0.09594    0.00746   -0.12588
 57 Cl    0.05098    0.00230    0.02124
 58 Cl   -0.20964   -0.09297    0.05756
 59 Cl    0.07356    0.10001    0.17730
 60 Cl    0.02414   -0.08470   -0.10127
 61 Cl    0.00604    0.00169    0.04080
 62 Cl    0.18111   -0.10543    0.01277
 63 Cl   -0.02752    0.04647    0.06602
 64 Cl   -0.02949   -0.30952   -0.10586
 65 Cl    0.03387    0.02141   -0.13462

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.863289    0.122423   10.249363    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.287855    2.312529   10.120211    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.308811    0.127644   10.251276    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.586670    2.372194   10.036238    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.903201    3.149377   12.170847    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.573514    0.885548   12.259532    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.520730    3.114233   12.167919    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.226529    0.846438   12.223067    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.502451    1.554768   14.331721    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.808865    3.841949   14.296341    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890129    1.586963   14.354489    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.213996    3.847304   14.305349    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.864825    0.012230   16.488564    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.186768    2.308455   16.433526    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.282236    0.022448   16.491170    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.569653    2.290717   16.535314    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.864712    3.011062   18.646437    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.567331    0.791540   18.751794    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.505140    3.046100   18.556822    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.188110    0.762380   18.539961    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.485199    1.517595   20.572153    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.766810    3.789795   20.694672    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.915257    1.549542   20.841424    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.212625    3.787438   20.685783    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.428496    2.953048    5.907629    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.936886    4.660940    9.983911    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.214238    5.365767   12.189201    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.801819    5.360975   12.197880    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.136736    6.086916   14.286412    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.509098    6.127729   14.331221    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.502968    4.571629   16.423084    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874229    4.554031   16.485184    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.218231    5.279506   18.620609    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.799039    5.281741   18.613990    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.170274    6.068277   20.655747    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.453155    6.029141   20.856767    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.553910   -0.049632    7.962641    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.766016    2.292966   10.132545    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.134260    3.143838   12.157254    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.781077    0.863653   12.229358    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.143912    1.587624   14.344131    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.430947    3.827613   14.331659    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.496104    0.009499   16.418313    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.809700    2.298581   16.413576    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.112047    3.021322   18.667748    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810215    0.769320   18.543363    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.100437    1.517180   20.871711    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.416039    3.775489   20.868454    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.103649    4.654799   10.002748    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443554    5.365679   12.082599    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.739581    6.085444   14.293944    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.115303    4.552085   16.456840    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434711    5.275847   18.618049    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.684223    6.036601   20.638826    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.348446    1.868906   26.499103    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.781688    4.750375    4.718292    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.706133    3.251574   22.702971    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.498591    2.877270    8.097644    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.328770    6.143038    8.213916    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.034212   -0.229844   22.555740    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.340027    3.220035   22.708092    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.821935    2.854452    8.198364    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.763575    6.155583    8.195170    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.443470   -0.068545   22.670412    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.539972    3.834527   26.963663    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.468351    0.714880    5.793751    ( 0.0000,  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 23:42:41 -4530.348161  -1.70
iter:   2 23:43:29 -4528.397257  -2.26  -2.13
iter:   3 23:44:16 -4527.168764  -2.83  -2.17
iter:   4 23:45:12 -4526.688268  -3.48  -2.54
iter:   5 23:46:01 -4526.874379  -3.80  -2.70
iter:   6 23:46:50 -4526.609316c -3.77  -2.68
iter:   7 23:47:39 -4526.639196c -4.51  -2.84
iter:   8 23:48:30 -4526.602395c -4.32  -3.01
iter:   9 23:49:25 -4526.623186c -4.63  -2.84
iter:  10 23:50:20 -4526.609532c -5.06  -3.25
iter:  11 23:51:14 -4526.625530c -5.08  -3.26
iter:  12 23:52:05 -4526.603100c -5.53  -3.28
iter:  13 23:52:55 -4526.612899c -5.78  -3.61
iter:  14 23:53:49 -4526.608722c -5.88  -3.48
iter:  15 23:54:49 -4526.600003c -6.11  -3.61
iter:  16 23:55:39 -4526.599341c -6.95  -4.00c
iter:  17 23:56:29 -4526.601700c -6.16  -4.07c
iter:  18 23:57:19 -4526.601199c -7.15  -4.24c
iter:  19 23:58:09 -4526.599620c -7.21  -4.33c
iter:  20 23:58:58 -4526.600348c -7.78c -4.35c

Converged after 20 iterations.

Dipole moment: (4.913796, 22.419373, 0.961428) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +501.538097
Potential:     -534.497843
External:        +0.000000
XC:            -4492.574706
Entropy (-ST):   -0.639577
Local:           -0.746107
--------------------------
Free energy:   -4526.920136
Extrapolated:  -4526.600348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.43084    1.42196
  0   338      0.55915    0.81082
  0   339      0.63913    0.46912
  0   340      0.73240    0.21521

  1   337      0.23681    1.88965
  1   338      0.28187    1.83211
  1   339      0.33711    1.72529
  1   340      0.42124    1.46061


Fermi level: 0.52086

No gap

Forces in eV/Ang:
  0 Cu    0.04294    0.03116   -0.02073
  1 Cu   -0.17958    0.01850    0.13999
  2 Cu   -0.05839   -0.02108   -0.02759
  3 Cu    0.12071    0.15789   -0.05131
  4 Cu   -0.02452   -0.10897   -0.12858
  5 Cu    0.08745   -0.00968   -0.11313
  6 Cu   -0.05258   -0.00106    0.03236
  7 Cu   -0.02825    0.04589   -0.05679
  8 Cu    0.01937    0.07407    0.04784
  9 Cu    0.04651   -0.03404    0.04375
 10 Cu    0.00960    0.00446    0.00701
 11 Cu   -0.06801   -0.04332    0.01651
 12 Cu    0.05294    0.08162   -0.04128
 13 Cu    0.02496   -0.00428    0.16163
 14 Cu   -0.05708    0.00102   -0.07033
 15 Cu    0.00027   -0.02986   -0.09974
 16 Cu    0.01982    0.01637    0.02125
 17 Cu    0.00654   -0.15733   -0.16345
 18 Cu   -0.03125    0.02670   -0.00551
 19 Cu   -0.09404    0.03553    0.07793
 20 Cu    0.11511    0.04488    0.12030
 21 Cu   -0.03028    0.00382    0.00401
 22 Cu   -0.03808   -0.02381    0.03225
 23 Cu    0.04051   -0.00599   -0.02008
 24 Cu    0.09306    0.04448   -0.64126
 25 Cu    0.02735   -0.09102   -0.03521
 26 Cu   -0.00711   -0.03640    0.05493
 27 Cu    0.05204   -0.01822   -0.00749
 28 Cu   -0.02367    0.03449    0.08144
 29 Cu    0.01682   -0.08148    0.04213
 30 Cu   -0.03266   -0.05937    0.08430
 31 Cu    0.08429    0.01518   -0.05740
 32 Cu    0.04583    0.12768   -0.05042
 33 Cu   -0.07908    0.10551   -0.03979
 34 Cu   -0.10111   -0.08652   -0.00221
 35 Cu   -0.07477   -0.02229   -0.16971
 36 Cu   -0.08046   -0.10829   -0.11633
 37 Cu    0.04837    0.07335    0.04160
 38 Cu    0.00098   -0.01560    0.01643
 39 Cu    0.05862   -0.07360   -0.04976
 40 Cu   -0.09247   -0.00126    0.06421
 41 Cu    0.05053   -0.00250   -0.00234
 42 Cu    0.01505    0.02466    0.11488
 43 Cu   -0.01910    0.01643    0.23060
 44 Cu    0.06167   -0.03717   -0.06204
 45 Cu    0.09316    0.01159    0.06269
 46 Cu   -0.14158    0.04761    0.05238
 47 Cu   -0.03065   -0.01237    0.05039
 48 Cu   -0.01634   -0.00939   -0.03239
 49 Cu   -0.01490    0.11097   -0.01926
 50 Cu   -0.00099    0.05716    0.07424
 51 Cu   -0.01663    0.00989    0.08372
 52 Cu   -0.08070   -0.03700   -0.05391
 53 Cu    0.08165    0.02998    0.01680
 54 Cl    0.02722    0.26498    0.00764
 55 Cl   -0.13334   -0.38396    0.56836
 56 Cl    0.09294    0.01260   -0.15357
 57 Cl    0.02974    0.00586    0.03993
 58 Cl   -0.16352   -0.11482    0.00504
 59 Cl    0.16364    0.14402    0.23876
 60 Cl    0.03787   -0.09567   -0.12040
 61 Cl    0.02563   -0.02771    0.03948
 62 Cl    0.17431   -0.11811   -0.01588
 63 Cl   -0.07122    0.03292   -0.00370
 64 Cl   -0.02747   -0.27426   -0.09425
 65 Cl    0.00802    0.46814   -0.05496

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.873993    0.121894   10.247363    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.273274    2.317747   10.164673    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.308699    0.124224   10.242803    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.597450    2.392397   10.031887    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.895501    3.141002   12.173002    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.581456    0.889258   12.250337    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517382    3.123853   12.182857    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.222112    0.854390   12.227321    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.503564    1.567406   14.331089    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814983    3.843130   14.302720    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.888304    1.587957   14.362872    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206744    3.850211   14.308755    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.868888    0.020572   16.490622    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.190545    2.310927   16.449587    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279486    0.023992   16.487848    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.568710    2.288974   16.529725    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.866067    3.008211   18.643543    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.568807    0.770432   18.736090    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.503184    3.048082   18.551894    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.183200    0.764980   18.547626    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.495129    1.511856   20.588613    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.757965    3.785547   20.671872    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.909770    1.542025   20.852006    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.218944    3.779185   20.670230    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.421739    2.954303    5.719206    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.944150    4.647581    9.986419    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208258    5.368434   12.198346    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.809405    5.365875   12.202542    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.133385    6.094583   14.296982    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510770    6.125806   14.338489    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.499354    4.562191   16.432941    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.882364    4.558933   16.482447    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.221637    5.293316   18.619634    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.793384    5.291677   18.605484    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.147844    6.064106   20.668656    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.439914    6.029084   20.839336    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.547463   -0.083515    7.892433    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.770024    2.305026   10.151497    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.137447    3.148966   12.168424    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.789513    0.858536   12.225547    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.133998    1.589761   14.356288    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434384    3.832290   14.344434    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.498094    0.013100   16.424388    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.805754    2.300281   16.434558    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.121386    3.009855   18.657457    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.815605    0.766572   18.550706    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.090692    1.516137   20.880087    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.412420    3.773419   20.862784    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.102423    4.660567    9.995452    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440733    5.382407   12.075860    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.737574    6.095198   14.304909    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.115058    4.557153   16.467303    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.426769    5.268735   18.622522    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.693327    6.040171   20.650535    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.342153    1.876747   26.557321    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.787123    4.773176    4.711567    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.706965    3.246168   22.678642    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.542729    2.882257    8.119630    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.293752    6.142388    8.209828    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.037247   -0.238349   22.593072    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.349538    3.196982   22.691631    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.828250    2.857027    8.216170    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.774096    6.156451    8.191188    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.436330   -0.082106   22.695521    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.535128    3.822145   27.031821    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.478468    0.708031    5.726736    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:00:17 -4528.539128  -1.88
iter:   2 00:01:16 -4529.715877  -2.35  -2.20
iter:   3 00:02:15 -4527.230224  -3.31  -1.98
iter:   4 00:03:16 -4527.003352  -3.34  -2.46
iter:   5 00:04:09 -4526.815016  -4.02  -2.57
iter:   6 00:04:57 -4526.802820c -3.61  -2.77
iter:   7 00:05:46 -4526.755919c -4.88  -2.67
iter:   8 00:06:34 -4526.828646c -4.05  -2.84
iter:   9 00:07:22 -4526.789343c -4.87  -3.02
iter:  10 00:08:10 -4526.788804c -4.80  -3.14
iter:  11 00:08:59 -4526.769225c -5.22  -3.19
iter:  12 00:09:48 -4526.754195c -4.96  -3.25
iter:  13 00:10:36 -4526.748922c -5.86  -3.44
iter:  14 00:11:26 -4526.759017c -5.47  -3.49
iter:  15 00:12:13 -4526.746931c -5.27  -3.47
iter:  16 00:13:02 -4526.755861c -5.81  -3.75
iter:  17 00:13:50 -4526.751850c -6.80  -3.95
iter:  18 00:14:39 -4526.751834c -6.67  -4.12c
iter:  19 00:15:28 -4526.753537c -6.99  -4.24c
iter:  20 00:16:16 -4526.751825c -6.93  -4.18c
iter:  21 00:17:06 -4526.751805c -7.01  -4.32c
iter:  22 00:17:58 -4526.751745c -7.58c -4.51c

Converged after 22 iterations.

Dipole moment: (5.260638, 24.142147, 0.863164) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +501.460990
Potential:     -534.513349
External:        +0.000000
XC:            -4492.639492
Entropy (-ST):   -0.635687
Local:           -0.742051
--------------------------
Free energy:   -4527.069589
Extrapolated:  -4526.751745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.44556    1.42632
  0   338      0.57925    0.79009
  0   339      0.65457    0.47035
  0   340      0.74908    0.21349

  1   337      0.26942    1.87072
  1   338      0.29682    1.83337
  1   339      0.34536    1.74265
  1   340      0.43424    1.47148


Fermi level: 0.53664

No gap

Forces in eV/Ang:
  0 Cu    0.00997    0.05566    0.00761
  1 Cu   -0.08418    0.01722   -0.02366
  2 Cu   -0.03079    0.01346    0.02763
  3 Cu    0.06571    0.06117   -0.04572
  4 Cu   -0.03493   -0.00491   -0.04668
  5 Cu    0.01953   -0.03191   -0.04542
  6 Cu   -0.00194   -0.01672    0.04472
  7 Cu    0.01468   -0.00220    0.00740
  8 Cu    0.01145    0.03614    0.08328
  9 Cu    0.02096   -0.00999    0.06876
 10 Cu    0.00199    0.01062   -0.01505
 11 Cu   -0.03856   -0.04206    0.03053
 12 Cu    0.02764    0.03768   -0.05896
 13 Cu   -0.00943   -0.02509    0.07348
 14 Cu   -0.03261   -0.00223   -0.05520
 15 Cu    0.01481   -0.00148   -0.07872
 16 Cu   -0.00934    0.01887    0.02618
 17 Cu    0.01183   -0.00970   -0.07706
 18 Cu   -0.01409   -0.00729    0.05660
 19 Cu   -0.03429    0.01585    0.12358
 20 Cu    0.02847    0.01967    0.06281
 21 Cu    0.01393    0.03558    0.02488
 22 Cu   -0.03760   -0.04649    0.01682
 23 Cu   -0.01906    0.01058    0.01257
 24 Cu    0.06213   -0.59390   -0.24542
 25 Cu    0.04100   -0.02136   -0.05078
 26 Cu    0.00996   -0.02290    0.02241
 27 Cu    0.01894   -0.02094   -0.01265
 28 Cu    0.00649    0.02073    0.05191
 29 Cu    0.00301   -0.06496    0.00840
 30 Cu   -0.00210    0.01841    0.02106
 31 Cu    0.03005    0.00160   -0.01085
 32 Cu   -0.03029    0.03329   -0.05425
 33 Cu   -0.02286    0.03402   -0.00600
 34 Cu   -0.02002   -0.06450    0.00272
 35 Cu    0.07047    0.02033   -0.00821
 36 Cu   -0.12345   -0.12087   -0.12229
 37 Cu    0.00397    0.06659    0.01192
 38 Cu    0.00164   -0.01601   -0.00133
 39 Cu    0.02121   -0.02079   -0.00484
 40 Cu   -0.02708   -0.01009   -0.01089
 41 Cu    0.02472    0.00470   -0.05538
 42 Cu    0.00398    0.02561    0.12444
 43 Cu    0.00850    0.00762    0.13610
 44 Cu    0.02432   -0.00532   -0.01764
 45 Cu    0.03941    0.00767    0.08017
 46 Cu   -0.07710    0.01920    0.02450
 47 Cu   -0.01077    0.00482    0.03615
 48 Cu   -0.00788   -0.00811   -0.01346
 49 Cu    0.00162    0.04427    0.00219
 50 Cu   -0.01078    0.03628    0.02384
 51 Cu   -0.00797   -0.00610    0.04444
 52 Cu   -0.03591    0.01711    0.00332
 53 Cu   -0.03319   -0.01616    0.00191
 54 Cl    0.00366   -0.00863   -0.06857
 55 Cl   -0.05469    0.11523    0.22391
 56 Cl    0.10979   -0.00229   -0.10338
 57 Cl   -0.02053   -0.02422    0.08593
 58 Cl    0.03801   -0.08337   -0.10807
 59 Cl    0.09155    0.10713    0.03891
 60 Cl    0.03489   -0.07188   -0.08348
 61 Cl    0.05416   -0.03723    0.02465
 62 Cl    0.00049   -0.08799   -0.08755
 63 Cl   -0.07684    0.02649   -0.04970
 64 Cl    0.00057    0.01969   -0.04516
 65 Cl   -0.02990    0.51914   -0.02280

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.878645    0.125051   10.247485    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.261716    2.326360   10.191587    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.308304    0.124209   10.244442    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.605168    2.405573   10.028650    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.889042    3.142995   12.176524    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.585852    0.894382   12.246491    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.516376    3.132059   12.195081    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.220885    0.860906   12.232261    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.503982    1.577627   14.335335    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817995    3.847794   14.310515    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.887021    1.592423   14.368336    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201124    3.853729   14.314107    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.870954    0.025633   16.490671    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.190915    2.311049   16.457625    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277417    0.024092   16.487304    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.569303    2.286146   16.528760    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.865902    3.004303   18.645285    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.570702    0.756477   18.736482    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.501548    3.051409   18.545939    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.178871    0.765023   18.553748    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.499341    1.512566   20.585951    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.753413    3.782067   20.660423    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.906336    1.534989   20.860748    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.220730    3.771909   20.663378    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.421106    2.901621    5.526271    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.951206    4.638880    9.987523    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.206380    5.373201   12.205285    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.813017    5.371206   12.204432    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131166    6.101535   14.305949    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511098    6.126320   14.343549    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.497601    4.561856   16.437689    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.887732    4.561124   16.485764    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.222696    5.299317   18.621998    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.789792    5.296529   18.605140    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.136129    6.060823   20.676032    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.436114    6.022069   20.854936    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.535365   -0.130559    7.828886    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.772064    2.317452   10.168584    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.140083    3.155969   12.177704    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.794918    0.860063   12.227441    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129328    1.593234   14.364025    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436811    3.837843   14.352634    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.498744    0.015731   16.431904    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.804534    2.301665   16.447664    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127079    3.000550   18.653261    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.820845    0.763906   18.554358    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.082421    1.514420   20.889059    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.410110    3.772090   20.860794    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.103834    4.664776    9.993729    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440064    5.396876   12.075739    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.736229    6.104002   14.313922    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.113834    4.558574   16.477329    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.421828    5.265302   18.626555    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.693347    6.040908   20.656201    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.338273    1.874729   26.609351    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.794725    4.836461    4.697939    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.719237    3.247558   22.661416    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.576699    2.876492    8.139683    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.286670    6.145286    8.201060    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.022287   -0.245017   22.608197    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.357301    3.183067   22.682761    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.833812    2.855749    8.235210    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.768569    6.156101    8.185770    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.430988   -0.087881   22.707065    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.532223    3.810208   27.090507    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.483533    0.697640    5.658493    ( 0.0000,  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 00:19:26 -4529.495169  -1.89
iter:   2 00:20:23 -4529.744034  -2.21  -2.15
iter:   3 00:21:21 -4527.435782  -2.75  -2.04
iter:   4 00:22:20 -4527.261816  -4.06  -2.54
iter:   5 00:23:11 -4526.857095  -3.66  -2.59
iter:   6 00:24:00 -4526.872380  -4.47  -2.90
iter:   7 00:24:47 -4526.873129c -4.02  -2.95
iter:   8 00:25:36 -4526.886420c -4.36  -2.71
iter:   9 00:26:27 -4526.867305c -4.67  -3.08
iter:  10 00:27:16 -4526.840389c -5.20  -3.28
iter:  11 00:28:06 -4526.824358c -4.61  -3.43
iter:  12 00:28:55 -4526.843131c -5.21  -3.11
iter:  13 00:29:45 -4526.851358c -5.68  -3.61
iter:  14 00:30:34 -4526.848309c -6.19  -3.54
iter:  15 00:31:24 -4526.841382c -5.83  -3.57
iter:  16 00:32:20 -4526.835708c -6.42  -3.86
iter:  17 00:33:09 -4526.835409c -6.53  -4.05c
iter:  18 00:33:58 -4526.838914c -6.56  -4.18c
iter:  19 00:34:47 -4526.835519c -6.86  -4.24c
iter:  20 00:35:48 -4526.836425c -7.42c -4.30c

Converged after 20 iterations.

Dipole moment: (5.825194, 25.497165, 0.831531) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +501.936456
Potential:     -534.949083
External:        +0.000000
XC:            -4492.763960
Entropy (-ST):   -0.633487
Local:           -0.743094
--------------------------
Free energy:   -4527.153168
Extrapolated:  -4526.836425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.45617    1.43931
  0   338      0.59482    0.78166
  0   339      0.66797    0.47179
  0   340      0.76274    0.21376

  1   337      0.29193    1.85979
  1   338      0.31706    1.82327
  1   339      0.35319    1.75577
  1   340      0.44576    1.48033


Fermi level: 0.55044

No gap

Forces in eV/Ang:
  0 Cu    0.01391    0.04368   -0.02337
  1 Cu   -0.00422   -0.00284   -0.05061
  2 Cu   -0.03495    0.01521   -0.01729
  3 Cu    0.03464    0.00810   -0.03642
  4 Cu   -0.03258    0.03845    0.00404
  5 Cu   -0.00738   -0.03921   -0.00729
  6 Cu    0.01142   -0.02134    0.05812
  7 Cu    0.03076   -0.01906    0.04481
  8 Cu    0.00775    0.01012    0.09336
  9 Cu    0.01122   -0.00254    0.07367
 10 Cu   -0.00379    0.00424   -0.03072
 11 Cu   -0.01770   -0.03516    0.03205
 12 Cu    0.01488    0.01254   -0.04825
 13 Cu   -0.01775   -0.02430    0.04472
 14 Cu   -0.01480    0.00334   -0.03908
 15 Cu    0.01533    0.01821   -0.06155
 16 Cu   -0.02352    0.02272    0.02350
 17 Cu    0.00593    0.05534   -0.03963
 18 Cu   -0.00420   -0.02604    0.09045
 19 Cu   -0.00472    0.00704    0.12819
 20 Cu   -0.01506   -0.00968    0.05962
 21 Cu    0.02497    0.04658    0.01385
 22 Cu   -0.03921   -0.04082   -0.00558
 23 Cu   -0.03951    0.03281    0.00935
 24 Cu    0.17949   -0.10887   -0.28692
 25 Cu    0.04643    0.03356   -0.05592
 26 Cu    0.01298   -0.02392    0.01547
 27 Cu    0.00654   -0.02052   -0.00361
 28 Cu    0.02344    0.01384    0.03397
 29 Cu   -0.00135   -0.04783   -0.01200
 30 Cu    0.01082    0.03895    0.00404
 31 Cu   -0.00720   -0.00396    0.00816
 32 Cu   -0.05764   -0.00651   -0.03807
 33 Cu    0.00007    0.00099    0.00340
 34 Cu    0.01542   -0.04588    0.00672
 35 Cu    0.05818    0.03544   -0.03069
 36 Cu   -0.07785   -0.06682   -0.13581
 37 Cu   -0.02212    0.05693    0.01024
 38 Cu    0.00340   -0.01404   -0.00852
 39 Cu   -0.00105    0.00582    0.02665
 40 Cu    0.00351   -0.00977   -0.03947
 41 Cu    0.00413    0.01253   -0.06364
 42 Cu   -0.00119    0.02028    0.12402
 43 Cu    0.01947    0.00361    0.08403
 44 Cu    0.00318    0.01365    0.01091
 45 Cu    0.00819    0.00729    0.08869
 46 Cu   -0.03703   -0.00346   -0.00920
 47 Cu    0.00420    0.00781    0.01408
 48 Cu   -0.00490    0.00858   -0.00302
 49 Cu    0.01035    0.00338    0.00282
 50 Cu   -0.01842    0.02178   -0.00119
 51 Cu    0.00536   -0.00724    0.02073
 52 Cu   -0.01399    0.03425    0.02581
 53 Cu   -0.06057   -0.03204   -0.00095
 54 Cl   -0.01305   -0.15815   -0.09264
 55 Cl   -0.12445   -0.20070    0.29262
 56 Cl    0.10441   -0.00197   -0.03963
 57 Cl   -0.07495   -0.00891    0.06835
 58 Cl    0.02795   -0.09284   -0.10240
 59 Cl    0.11032    0.09834    0.01130
 60 Cl    0.03627   -0.05734   -0.03924
 61 Cl    0.07504   -0.03054   -0.02107
 62 Cl   -0.05381   -0.06813   -0.06567
 63 Cl   -0.08721    0.02894   -0.06230
 64 Cl    0.01336    0.15015    0.00654
 65 Cl   -0.04421    0.30403   -0.04342

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.883161    0.128117   10.247603    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.250493    2.334724   10.217721    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.307921    0.124194   10.246033    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.612661    2.418367   10.025506    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.882770    3.144931   12.179945    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.590120    0.899358   12.242756    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.515400    3.140027   12.206950    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.219694    0.867234   12.237058    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.504388    1.587551   14.339458    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820921    3.852323   14.318083    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.885775    1.596759   14.373641    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.195667    3.857145   14.319303    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.872960    0.030547   16.490718    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.191275    2.311167   16.465430    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275408    0.024189   16.486775    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.569880    2.283399   16.527823    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.865742    3.000508   18.646976    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.572541    0.742926   18.736863    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.499961    3.054638   18.540158    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.174667    0.765064   18.559692    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.503431    1.513256   20.583366    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.748993    3.778687   20.649307    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.903001    1.528156   20.869237    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.222465    3.764844   20.656724    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.420491    2.850467    5.338933    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.958057    4.630432    9.988594    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204557    5.377831   12.212023    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.816524    5.376382   12.206267    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129011    6.108285   14.314655    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511417    6.126819   14.348462    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.495898    4.561530   16.442300    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892944    4.563251   16.488985    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.223724    5.305145   18.624293    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.786304    5.301240   18.604806    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.124753    6.057636   20.683195    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.432424    6.015258   20.870084    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.523618   -0.176239    7.767183    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.774045    2.329517   10.185174    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.142641    3.162769   12.186714    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.800165    0.861546   12.229279    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124794    1.596605   14.371536    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439167    3.843234   14.360597    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.499376    0.018286   16.439201    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.803350    2.303009   16.460389    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.132606    2.991515   18.649186    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.825933    0.761318   18.557905    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.074390    1.512752   20.897770    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.407866    3.770800   20.858861    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.105204    4.668863    9.992055    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439415    5.410925   12.075621    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.734922    6.112551   14.322673    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.112646    4.559954   16.487063    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.417030    5.261969   18.630470    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.693367    6.041623   20.661703    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.334507    1.872768   26.659872    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.802106    4.897909    4.684707    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.731152    3.248908   22.644690    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.609683    2.870895    8.159154    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.279794    6.148100    8.192546    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.007762   -0.251492   22.622883    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.364839    3.169555   22.674148    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.839212    2.854508    8.253696    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.763202    6.155762    8.180509    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.425800   -0.093488   22.718275    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.529401    3.798618   27.147489    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.488451    0.687551    5.592231    ( 0.0000,  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 00:37:06 -4529.411867  -1.91
iter:   2 00:37:54 -4529.310989  -2.26  -2.17
iter:   3 00:38:39 -4527.308973  -2.81  -2.09
iter:   4 00:39:20 -4526.997332  -3.88  -2.58
iter:   5 00:40:02 -4526.867103  -3.89  -2.73
iter:   6 00:40:48 -4526.953665c -4.30  -2.85
iter:   7 00:41:41 -4526.866884c -3.98  -2.85
iter:   8 00:42:30 -4526.861832c -4.77  -2.77
iter:   9 00:43:18 -4526.845070c -4.81  -3.21
iter:  10 00:44:07 -4526.837926c -5.08  -3.30
iter:  11 00:44:56 -4526.839149c -5.28  -3.12
iter:  12 00:45:45 -4526.854467c -5.19  -3.30
iter:  13 00:46:34 -4526.857596c -6.13  -3.62
iter:  14 00:47:24 -4526.845646c -5.77  -3.59
iter:  15 00:48:16 -4526.853117c -6.33  -3.72
iter:  16 00:49:10 -4526.843437c -5.87  -3.79
iter:  17 00:50:05 -4526.845583c -6.56  -3.82
iter:  18 00:51:05 -4526.849340c -6.67  -3.98
iter:  19 00:51:57 -4526.849277c -7.10  -4.31c
iter:  20 00:52:50 -4526.848593c -7.07  -4.35c
iter:  21 00:53:37 -4526.848491c -7.51c -4.46c

Converged after 21 iterations.

Dipole moment: (6.257216, 26.578443, 0.799939) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +502.537736
Potential:     -535.447247
External:        +0.000000
XC:            -4492.879904
Entropy (-ST):   -0.630851
Local:           -0.743650
--------------------------
Free energy:   -4527.163916
Extrapolated:  -4526.848491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.46564    1.44878
  0   338      0.60850    0.77287
  0   339      0.67977    0.47191
  0   340      0.77454    0.21383

  1   337      0.30522    1.85788
  1   338      0.33456    1.81393
  1   339      0.36357    1.75884
  1   340      0.45481    1.49095


Fermi level: 0.56227

No gap

Forces in eV/Ang:
  0 Cu    0.01824    0.03074   -0.05453
  1 Cu    0.08324   -0.02884   -0.08420
  2 Cu   -0.04016    0.01445   -0.06119
  3 Cu   -0.00011   -0.05473   -0.01464
  4 Cu   -0.02929    0.08038    0.05678
  5 Cu   -0.03478   -0.04711    0.03217
  6 Cu    0.02556   -0.02785    0.06770
  7 Cu    0.04649   -0.04078    0.08040
  8 Cu    0.00479   -0.01786    0.09824
  9 Cu    0.00315    0.00554    0.07131
 10 Cu   -0.00854   -0.00228   -0.05067
 11 Cu    0.00312   -0.02728    0.02935
 12 Cu    0.00326   -0.01292   -0.03907
 13 Cu   -0.02689   -0.02411    0.00901
 14 Cu    0.00320    0.01006   -0.02461
 15 Cu    0.01611    0.03907   -0.04918
 16 Cu   -0.03793    0.02810    0.01684
 17 Cu   -0.00008    0.12599   -0.00431
 18 Cu    0.00425   -0.04386    0.12737
 19 Cu    0.02366   -0.00151    0.12854
 20 Cu   -0.06030   -0.03965    0.05714
 21 Cu    0.04205    0.05822    0.00993
 22 Cu   -0.03824   -0.03405   -0.02771
 23 Cu   -0.06261    0.05586    0.01012
 24 Cu    0.28833    0.50857   -0.27106
 25 Cu    0.05089    0.10199   -0.05828
 26 Cu    0.01461   -0.02456    0.00336
 27 Cu   -0.00520   -0.02104    0.00070
 28 Cu    0.03893    0.00334    0.01174
 29 Cu   -0.00617   -0.03215   -0.03720
 30 Cu    0.02421    0.05915   -0.01988
 31 Cu   -0.04582   -0.01009    0.02293
 32 Cu   -0.08524   -0.05128   -0.02229
 33 Cu    0.02441   -0.03419    0.01262
 34 Cu    0.05243   -0.02863    0.00800
 35 Cu    0.04494    0.05114   -0.05640
 36 Cu   -0.02846   -0.01332   -0.14626
 37 Cu   -0.05546    0.04264    0.00171
 38 Cu    0.00165   -0.01479   -0.01455
 39 Cu   -0.02382    0.02998    0.05687
 40 Cu    0.03398   -0.00943   -0.07275
 41 Cu   -0.01719    0.01938   -0.07778
 42 Cu   -0.00637    0.01363    0.11634
 43 Cu    0.03170   -0.00139    0.02261
 44 Cu   -0.01792    0.03430    0.03829
 45 Cu   -0.02242    0.00843    0.09457
 46 Cu    0.00298   -0.02672   -0.04060
 47 Cu    0.01986    0.01208   -0.00454
 48 Cu   -0.00132    0.02940    0.00884
 49 Cu    0.01851   -0.03587   -0.00003
 50 Cu   -0.02331    0.00376   -0.03043
 51 Cu    0.01924   -0.00922   -0.00865
 52 Cu    0.00822    0.05042    0.04604
 53 Cu   -0.08570   -0.04693   -0.00440
 54 Cl   -0.02539   -0.28841   -0.13824
 55 Cl   -0.20674   -0.63463    0.34121
 56 Cl    0.10840   -0.00603    0.02075
 57 Cl   -0.11596    0.00667    0.04757
 58 Cl    0.04046   -0.10300   -0.09973
 59 Cl    0.13469    0.09015   -0.00510
 60 Cl    0.04272   -0.04750    0.00586
 61 Cl    0.08383   -0.02595   -0.06737
 62 Cl   -0.11061   -0.05521   -0.05561
 63 Cl   -0.10003    0.02703   -0.07302
 64 Cl    0.02828    0.29396    0.02940
 65 Cl   -0.05056    0.11548   -0.04153

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.891662    0.125307   10.225393    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.237155    2.332164   10.231884    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.303567    0.123529   10.226535    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.615716    2.426094   10.015600    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.871193    3.146644   12.174701    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.595802    0.887442   12.226368    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.515853    3.134042   12.220439    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.223450    0.863350   12.240985    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507749    1.591654   14.359740    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828008    3.846887   14.329603    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.882726    1.593327   14.362644    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.185419    3.846703   14.321300    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.879161    0.033887   16.476701    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.187304    2.304737   16.480506    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271560    0.023492   16.473700    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.574864    2.283158   16.505926    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.859736    3.004454   18.648576    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.576306    0.740580   18.716135    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.497198    3.057442   18.543144    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.168889    0.770968   18.589844    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.504325    1.511474   20.603766    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.752085    3.785099   20.623281    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.895571    1.520925   20.869140    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.226971    3.767667   20.645548    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.458161    2.883256    5.446113    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.966224    4.630650    9.985416    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.205394    5.372879   12.210018    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.822348    5.369835   12.200048    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131171    6.112835   14.325871    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510926    6.110623   14.338393    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.495855    4.560213   16.437668    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893846    4.562928   16.486393    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.216769    5.311039   18.610867    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.784008    5.307167   18.592031    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.119064    6.043677   20.687156    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.451208    6.022602   20.872861    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.508687   -0.177442    7.800317    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.766300    2.342977   10.190603    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.144284    3.156617   12.188266    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.805270    0.856510   12.226675    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123075    1.588161   14.362216    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438984    3.846252   14.350475    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.500650    0.023616   16.472509    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.809549    2.301652   16.485031    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.144850    2.985534   18.641652    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.831105    0.763904   18.580971    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.067017    1.510591   20.895106    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.410228    3.768419   20.864548    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.104545    4.663411    9.990298    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438009    5.419364   12.072198    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.728583    6.117548   14.326679    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.116515    4.558416   16.492563    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.410872    5.264251   18.636652    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.691244    6.030902   20.660871    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.343818    1.897384   26.554869    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.762204    4.820005    4.783463    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.747123    3.274302   22.618209    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.580115    2.853623    8.186541    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.281449    6.100439    8.166766    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.043837   -0.213751   22.635559    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.364238    3.179010   22.657576    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.848778    2.822834    8.242268    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.737407    6.122654    8.161530    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.416006   -0.080671   22.713866    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.529667    3.829813   27.023571    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.495314    0.769834    5.649385    ( 0.0000,  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 00:54:53 -4543.939511  -1.88
iter:   2 00:55:40 -4584.761033  -0.55  -1.65
iter:   3 00:56:28 -4545.889064  -1.06  -1.35
iter:   4 00:57:16 -4536.566536  -1.74  -1.72
iter:   5 00:58:07 -4531.321075  -2.81  -1.94
iter:   6 00:58:58 -4530.186056  -3.32  -2.36
iter:   7 00:59:48 -4528.478487  -2.84  -2.44
iter:   8 01:00:38 -4527.897420  -3.21  -2.55
iter:   9 01:01:38 -4527.165883  -2.95  -2.61
iter:  10 01:02:29 -4527.328493  -3.94  -2.54
iter:  11 01:03:17 -4527.281155c -3.85  -2.68
iter:  12 01:04:05 -4526.946022  -3.33  -2.71
iter:  13 01:04:53 -4527.059612c -4.25  -2.94
iter:  14 01:05:40 -4526.914692c -3.73  -2.83
iter:  15 01:06:28 -4526.999766c -4.15  -2.90
iter:  16 01:07:22 -4527.008002c -5.05  -2.99
iter:  17 01:08:21 -4526.906860c -4.46  -2.99
iter:  18 01:09:16 -4526.900894c -5.51  -3.42
iter:  19 01:10:04 -4526.902997c -5.05  -3.50
iter:  20 01:10:53 -4526.893191c -5.63  -3.58
iter:  21 01:11:41 -4526.897530c -5.72  -3.59
iter:  22 01:12:29 -4526.904933c -5.80  -3.68
iter:  23 01:13:18 -4526.896878c -6.05  -3.64
iter:  24 01:14:16 -4526.899817c -5.91  -3.77
iter:  25 01:15:13 -4526.899619c -6.18  -4.00
iter:  26 01:16:00 -4526.899020c -6.64  -4.13c
iter:  27 01:16:49 -4526.899659c -6.82  -4.18c
iter:  28 01:17:40 -4526.899160c -7.02  -4.34c
iter:  29 01:18:29 -4526.899768c -7.41c -4.42c

Converged after 29 iterations.

Dipole moment: (5.014681, 24.548927, 0.758868) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +507.507386
Potential:     -539.703466
External:        +0.000000
XC:            -4493.680569
Entropy (-ST):   -0.626234
Local:           -0.710001
--------------------------
Free energy:   -4527.212885
Extrapolated:  -4526.899768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.48690    1.45795
  0   338      0.63242    0.77125
  0   339      0.70204    0.47661
  0   340      0.79580    0.21828

  1   337      0.32382    1.86431
  1   338      0.36186    1.80754
  1   339      0.38944    1.75394
  1   340      0.48116    1.48033


Fermi level: 0.58585

No gap

Forces in eV/Ang:
  0 Cu    0.00741   -0.01157   -0.05712
  1 Cu    0.19135   -0.04795   -0.01519
  2 Cu   -0.03045    0.01505   -0.06541
  3 Cu   -0.04387   -0.11196   -0.00116
  4 Cu    0.00301    0.08062    0.09419
  5 Cu   -0.04811   -0.03110    0.03391
  6 Cu    0.01508   -0.02369    0.05884
  7 Cu    0.03004   -0.03957    0.07902
  8 Cu   -0.00448   -0.04959    0.06281
  9 Cu   -0.01325    0.01672    0.03730
 10 Cu    0.00011   -0.00456   -0.03416
 11 Cu    0.03675    0.00697    0.02841
 12 Cu   -0.01578   -0.02912    0.02252
 13 Cu   -0.01422   -0.00169   -0.03816
 14 Cu    0.02355    0.02545    0.02820
 15 Cu    0.00027    0.04627    0.00586
 16 Cu   -0.02790    0.02280   -0.00182
 17 Cu   -0.01964    0.13415    0.04610
 18 Cu    0.00801   -0.06568    0.11877
 19 Cu    0.03390   -0.01368    0.03039
 20 Cu   -0.07586   -0.02945    0.04921
 21 Cu    0.02460    0.02177    0.04340
 22 Cu   -0.01685    0.00624   -0.05714
 23 Cu   -0.05096    0.07004    0.01024
 24 Cu    0.05744   -0.16422   -0.03028
 25 Cu    0.01394    0.12263   -0.02128
 26 Cu    0.00346   -0.00746   -0.01799
 27 Cu   -0.01181   -0.00397    0.00883
 28 Cu    0.03989   -0.01806   -0.01514
 29 Cu   -0.00481    0.01237   -0.02413
 30 Cu    0.02137    0.04697   -0.01030
 31 Cu   -0.07121   -0.01039    0.02364
 32 Cu   -0.05549   -0.06598    0.02730
 33 Cu    0.02706   -0.04312    0.02292
 34 Cu    0.08189    0.01364    0.01164
 35 Cu   -0.02115    0.03931   -0.07069
 36 Cu   -0.01970   -0.01147   -0.17069
 37 Cu   -0.02247    0.02628   -0.05230
 38 Cu   -0.00663   -0.00781   -0.02992
 39 Cu   -0.03510    0.04707    0.05482
 40 Cu    0.04911    0.01458   -0.04751
 41 Cu   -0.03293    0.01751   -0.04338
 42 Cu   -0.00761   -0.00953    0.03024
 43 Cu    0.02609   -0.00670   -0.07858
 44 Cu   -0.04455    0.05674    0.05301
 45 Cu   -0.03567    0.00914    0.03991
 46 Cu    0.04043   -0.04094   -0.06786
 47 Cu    0.03863    0.00809   -0.04833
 48 Cu    0.01108    0.02851    0.00750
 49 Cu    0.02703   -0.08226   -0.00048
 50 Cu   -0.01505   -0.02740   -0.03616
 51 Cu    0.02753   -0.00080   -0.03857
 52 Cu    0.02495    0.03609    0.02748
 53 Cu   -0.04247   -0.02641    0.01621
 54 Cl   -0.02338   -0.27797   -0.13927
 55 Cl    0.00492    0.58668   -0.02375
 56 Cl    0.06403   -0.01790    0.11138
 57 Cl   -0.10539   -0.01377   -0.07029
 58 Cl   -0.07485   -0.03499    0.01614
 59 Cl    0.05315    0.02593   -0.01105
 60 Cl    0.05948   -0.01414    0.07018
 61 Cl    0.02311   -0.04750    0.01961
 62 Cl    0.00377    0.00058    0.03605
 63 Cl   -0.06278    0.03734   -0.05512
 64 Cl    0.02485    0.28056    0.01519
 65 Cl   -0.03966   -0.45865    0.04077

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.888793    0.126255   10.232890    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.241658    2.333028   10.227103    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.305037    0.123753   10.233117    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.614685    2.423486   10.018944    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.875101    3.146066   12.176471    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.593884    0.891464   12.231900    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.515700    3.136062   12.215885    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.222182    0.864661   12.239659    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.506614    1.590269   14.352894    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.825615    3.848722   14.325714    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.883755    1.594485   14.366356    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.188879    3.850228   14.320626    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.877068    0.032760   16.481433    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.188645    2.306908   16.475417    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272859    0.023727   16.478114    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.573181    2.283239   16.513318    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.861763    3.003122   18.648036    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575035    0.741372   18.723132    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.498130    3.056496   18.542136    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.170840    0.768975   18.579666    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.504023    1.512076   20.596880    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.751041    3.782935   20.632066    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.898079    1.523366   20.869173    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.225450    3.766714   20.649321    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.445445    2.872188    5.409933    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.963467    4.630577    9.986489    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.205112    5.374550   12.210694    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.820382    5.372045   12.202147    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130442    6.111299   14.322085    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511091    6.116090   14.341792    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.495869    4.560658   16.439231    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893541    4.563037   16.487268    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.219117    5.309050   18.615399    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.784783    5.305166   18.596343    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.120985    6.048389   20.685819    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.444868    6.020123   20.871924    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.513727   -0.177036    7.789133    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.768914    2.338433   10.188771    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.143730    3.158694   12.187742    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.803547    0.858210   12.227554    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123655    1.591011   14.365362    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439046    3.845233   14.353892    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.500220    0.021817   16.461265    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.807456    2.302110   16.476713    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.140717    2.987553   18.644195    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.829359    0.763031   18.573184    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.069506    1.511321   20.896005    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.409431    3.769223   20.862628    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.104767    4.665251    9.990891    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438483    5.416515   12.073353    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.730723    6.115861   14.325327    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.115209    4.558935   16.490706    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.412951    5.263481   18.634565    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.691961    6.034521   20.661152    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.340675    1.889075   26.590314    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.775673    4.846302    4.750127    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.741732    3.265730   22.627148    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.590096    2.859453    8.177297    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.280890    6.116527    8.175469    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.031659   -0.226491   22.631280    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.364441    3.175818   22.663170    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.845549    2.833526    8.246126    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.746114    6.133830    8.167937    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.419312   -0.084998   22.715354    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.529578    3.819283   27.065401    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.492998    0.742058    5.630092    ( 0.0000,  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 01:19:46 -4527.530984  -2.68
iter:   2 01:20:34 -4527.051957  -3.21  -2.62
iter:   3 01:21:21 -4527.211186  -3.54  -2.67
iter:   4 01:22:10 -4526.999420c -4.62  -2.69
iter:   5 01:22:58 -4527.025941c -3.91  -2.95
iter:   6 01:23:42 -4526.902015c -4.47  -2.60
iter:   7 01:24:23 -4526.915891c -4.85  -3.35
iter:   8 01:25:04 -4526.920348c -5.02  -3.51
iter:   9 01:25:46 -4526.903347c -5.61  -3.69
iter:  10 01:26:39 -4526.901799c -6.34  -3.51
iter:  11 01:27:31 -4526.908327c -5.64  -3.49
iter:  12 01:28:20 -4526.912549c -6.30  -3.92
iter:  13 01:29:15 -4526.909445c -6.70  -3.95
iter:  14 01:30:10 -4526.911854c -6.95  -4.09c
iter:  15 01:31:02 -4526.910269c -6.43  -4.07c
iter:  16 01:31:51 -4526.911211c -7.01  -4.17c
iter:  17 01:32:40 -4526.910710c -7.81c -4.36c

Converged after 17 iterations.

Dipole moment: (5.479572, 25.307348, 0.773436) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +504.416308
Potential:     -536.949164
External:        +0.000000
XC:            -4493.302080
Entropy (-ST):   -0.626545
Local:           -0.762501
--------------------------
Free energy:   -4527.223982
Extrapolated:  -4526.910710

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.47986    1.45358
  0   338      0.62461    0.76963
  0   339      0.69488    0.47306
  0   340      0.78890    0.21586

  1   337      0.31739    1.86212
  1   338      0.35182    1.81081
  1   339      0.37967    1.75742
  1   340      0.47196    1.48437


Fermi level: 0.57770

No gap

Forces in eV/Ang:
  0 Cu    0.01139    0.00164   -0.05772
  1 Cu    0.15401   -0.04211   -0.03887
  2 Cu   -0.03344    0.01393   -0.06577
  3 Cu   -0.02814   -0.09324   -0.00736
  4 Cu   -0.00847    0.08002    0.08300
  5 Cu   -0.04414   -0.03819    0.03213
  6 Cu    0.01973   -0.02473    0.06344
  7 Cu    0.03625   -0.04073    0.07991
  8 Cu   -0.00106   -0.03910    0.07640
  9 Cu   -0.00809    0.01285    0.04965
 10 Cu   -0.00280   -0.00414   -0.03973
 11 Cu    0.02503   -0.00518    0.02916
 12 Cu   -0.00780   -0.02322    0.00074
 13 Cu   -0.01913   -0.01011   -0.02034
 14 Cu    0.01571    0.02018    0.01061
 15 Cu    0.00651    0.04355   -0.01266
 16 Cu   -0.03150    0.02527    0.00503
 17 Cu   -0.01260    0.13098    0.02896
 18 Cu    0.00692   -0.05769    0.12290
 19 Cu    0.02866   -0.00934    0.06612
 20 Cu   -0.07091   -0.03272    0.05542
 21 Cu    0.02873    0.03581    0.02920
 22 Cu   -0.02396   -0.00917   -0.04933
 23 Cu   -0.05309    0.06651    0.00851
 24 Cu    0.14671    0.12876   -0.12402
 25 Cu    0.02632    0.11696   -0.03503
 26 Cu    0.00810   -0.01271   -0.01123
 27 Cu   -0.00989   -0.01086    0.00437
 28 Cu    0.03907   -0.01014   -0.00432
 29 Cu   -0.00536   -0.00389   -0.03033
 30 Cu    0.02261    0.05102   -0.01323
 31 Cu   -0.06251   -0.01005    0.02431
 32 Cu   -0.06610   -0.06085    0.01038
 33 Cu    0.02577   -0.03950    0.02055
 34 Cu    0.07160   -0.00237    0.00989
 35 Cu    0.00250    0.04298   -0.06791
 36 Cu   -0.02458   -0.00935   -0.15916
 37 Cu   -0.03476    0.03185   -0.03201
 38 Cu   -0.00497   -0.01072   -0.02422
 39 Cu   -0.03107    0.04113    0.05584
 40 Cu    0.04357    0.00571   -0.05715
 41 Cu   -0.02760    0.01771   -0.05621
 42 Cu   -0.00698   -0.00096    0.06355
 43 Cu    0.02878   -0.00513   -0.04113
 44 Cu   -0.03554    0.04893    0.04707
 45 Cu   -0.02986    0.00859    0.06057
 46 Cu    0.02687   -0.03765   -0.06019
 47 Cu    0.03189    0.01076   -0.03234
 48 Cu    0.00716    0.02972    0.01009
 49 Cu    0.02404   -0.06478   -0.00078
 50 Cu   -0.01785   -0.01653   -0.03364
 51 Cu    0.02456   -0.00361   -0.02781
 52 Cu    0.02009    0.04057    0.03402
 53 Cu   -0.05771   -0.03478    0.00865
 54 Cl   -0.02656   -0.29149   -0.12529
 55 Cl   -0.08372    0.05502    0.16829
 56 Cl    0.08047   -0.00962    0.08129
 57 Cl   -0.10719   -0.00836   -0.02640
 58 Cl   -0.03686   -0.06255   -0.00835
 59 Cl    0.07627    0.04933   -0.01185
 60 Cl    0.05574   -0.02303    0.04803
 61 Cl    0.04125   -0.04253   -0.00916
 62 Cl   -0.02939   -0.01777    0.02336
 63 Cl   -0.07262    0.03345   -0.06175
 64 Cl    0.02596    0.28612    0.03874
 65 Cl   -0.04154   -0.22459    0.02311

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.890167    0.129051   10.222556    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.249741    2.333355   10.229492    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.298328    0.123626   10.226133    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.614441    2.419034   10.011938    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.871972    3.151851   12.181801    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.590061    0.885610   12.232163    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.519113    3.131217   12.228679    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.223492    0.860797   12.250185    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507716    1.589436   14.366694    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828546    3.851140   14.336388    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.882234    1.594703   14.363157    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.190270    3.848429   14.327290    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.879817    0.031675   16.481854    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.187561    2.305489   16.483225    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271794    0.026541   16.476130    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.573350    2.289391   16.505440    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.857028    3.006767   18.645033    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.574030    0.753417   18.710691    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.499061    3.052486   18.567353    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.174888    0.768035   18.597838    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.498095    1.506600   20.606232    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.754917    3.789426   20.643103    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.888539    1.521132   20.856325    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.214970    3.774801   20.650369    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.461180    2.871289    5.349348    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.971539    4.639891    9.979430    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.207102    5.369600   12.211017    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.820190    5.370362   12.201608    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.135388    6.112593   14.326326    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511267    6.113693   14.338584    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.498638    4.565392   16.443754    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.887550    4.564024   16.490240    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.208480    5.305072   18.615253    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.787349    5.302348   18.602918    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.125334    6.045275   20.695263    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.443565    6.029424   20.845386    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.506873   -0.200627    7.754888    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.769196    2.349037   10.190939    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.145718    3.157101   12.189666    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.801127    0.860205   12.234421    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126211    1.591259   14.359880    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437802    3.850140   14.350205    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.500131    0.022802   16.477004    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.809504    2.303238   16.483102    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.137376    2.992356   18.649277    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.824703    0.764748   18.587325    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.071353    1.510421   20.883263    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.414528    3.769568   20.856607    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.105608    4.668045    9.992584    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.441348    5.413407   12.072776    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.728488    6.116885   14.323727    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.119617    4.560305   16.493910    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.411928    5.267806   18.645047    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.683379    6.031895   20.666183    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.338692    1.881924   26.569356    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.759378    4.860283    4.792159    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.770386    3.274757   22.634383    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.582369    2.843855    8.178037    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.274567    6.095966    8.172247    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.038465   -0.212388   22.634111    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.376846    3.167948   22.667493    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.851348    2.828140    8.244395    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.741363    6.132659    8.165875    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.411484   -0.081379   22.707352    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.531328    3.824625   27.062286    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.488438    0.726362    5.621346    ( 0.0000,  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 01:33:56 -4528.602188  -2.36
iter:   2 01:34:44 -4531.870041  -2.25  -2.21
iter:   3 01:35:32 -4527.636740  -3.08  -1.88
iter:   4 01:36:21 -4527.093577  -3.33  -2.44
iter:   5 01:37:09 -4526.989680  -3.97  -2.81
iter:   6 01:38:04 -4526.957215c -4.32  -3.01
iter:   7 01:38:59 -4526.958162c -5.28  -2.98
iter:   8 01:39:51 -4526.956112c -5.19  -2.96
iter:   9 01:40:40 -4526.954480c -4.44  -3.08
iter:  10 01:41:29 -4526.983620c -4.83  -3.31
iter:  11 01:42:22 -4526.972351c -6.10  -3.38
iter:  12 01:43:15 -4526.961709c -5.91  -3.51
iter:  13 01:44:08 -4526.965514c -5.62  -3.60
iter:  14 01:44:57 -4526.961063c -5.81  -3.64
iter:  15 01:45:45 -4526.961201c -6.67  -3.84
iter:  16 01:46:32 -4526.963412c -6.16  -3.88
iter:  17 01:47:23 -4526.962886c -7.39  -4.04c
iter:  18 01:48:13 -4526.964762c -6.54  -4.08c
iter:  19 01:49:02 -4526.963852c -7.73c -4.49c

Converged after 19 iterations.

Dipole moment: (5.161162, 24.571573, 0.712238) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +503.344737
Potential:     -536.167585
External:        +0.000000
XC:            -4493.082586
Entropy (-ST):   -0.625490
Local:           -0.745673
--------------------------
Free energy:   -4527.276597
Extrapolated:  -4526.963852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.48648    1.44981
  0   338      0.62988    0.77153
  0   339      0.69974    0.47598
  0   340      0.79432    0.21635

  1   337      0.32186    1.86365
  1   338      0.36064    1.80534
  1   339      0.38481    1.75854
  1   340      0.47622    1.48976


Fermi level: 0.58337

No gap

Forces in eV/Ang:
  0 Cu    0.01012    0.00452    0.00273
  1 Cu    0.10990   -0.02832   -0.00954
  2 Cu   -0.01655    0.04744    0.00826
  3 Cu    0.00499   -0.05914    0.01779
  4 Cu    0.01975    0.02937    0.02150
  5 Cu   -0.01610   -0.02229   -0.01821
  6 Cu    0.00144   -0.01970    0.04052
  7 Cu    0.00583   -0.02242    0.01664
  8 Cu   -0.00044   -0.03595    0.06040
  9 Cu   -0.00990    0.00314    0.01892
 10 Cu    0.00765   -0.00052   -0.01245
 11 Cu    0.01479    0.00419    0.03351
 12 Cu   -0.01249   -0.00390    0.02023
 13 Cu   -0.00381    0.00654   -0.00119
 14 Cu    0.01091    0.01820    0.02827
 15 Cu   -0.00085    0.02248    0.00803
 16 Cu   -0.01117    0.01559    0.00284
 17 Cu   -0.01696    0.06580    0.00706
 18 Cu   -0.00381   -0.03057    0.00576
 19 Cu   -0.02185   -0.00778   -0.01482
 20 Cu   -0.04578    0.02221    0.11946
 21 Cu    0.00679   -0.00440    0.08748
 22 Cu    0.00663    0.00761   -0.00160
 23 Cu   -0.01127    0.03248    0.04899
 24 Cu    0.09482   -0.29107    0.02930
 25 Cu   -0.00496    0.04882   -0.01257
 26 Cu    0.00003    0.00950   -0.02728
 27 Cu    0.00571   -0.00239    0.00046
 28 Cu    0.01789   -0.01481   -0.00053
 29 Cu   -0.00200    0.00408   -0.00602
 30 Cu   -0.00017    0.01483    0.02083
 31 Cu   -0.03002   -0.00104    0.00601
 32 Cu   -0.01501   -0.02146   -0.01370
 33 Cu   -0.00420   -0.00817   -0.00476
 34 Cu    0.02423    0.00198    0.03843
 35 Cu    0.04011    0.02394    0.00210
 36 Cu   -0.03293   -0.00492   -0.10002
 37 Cu   -0.01628    0.01804   -0.03169
 38 Cu   -0.01202   -0.00470   -0.03510
 39 Cu   -0.01457    0.02649    0.00747
 40 Cu    0.02625    0.01285   -0.01919
 41 Cu   -0.01751    0.00559   -0.03350
 42 Cu    0.00062   -0.00076    0.02583
 43 Cu    0.01510   -0.00028   -0.02090
 44 Cu   -0.03015    0.04579    0.01897
 45 Cu    0.00770    0.00681    0.00654
 46 Cu   -0.00133   -0.00941   -0.01788
 47 Cu    0.00846   -0.00889    0.00419
 48 Cu    0.02221    0.01831    0.00622
 49 Cu    0.01550   -0.04677   -0.00676
 50 Cu   -0.00161   -0.02166   -0.00532
 51 Cu    0.00875    0.00147   -0.01277
 52 Cu    0.00700    0.01943   -0.01233
 53 Cu   -0.02024   -0.02796   -0.00241
 54 Cl    0.00452    0.02011   -0.06408
 55 Cl   -0.02721    0.31649    0.02640
 56 Cl    0.04933   -0.02499    0.00713
 57 Cl   -0.09520    0.00791    0.00314
 58 Cl   -0.02496   -0.04359   -0.01438
 59 Cl    0.02826    0.01085   -0.08532
 60 Cl    0.07416   -0.01517    0.00455
 61 Cl    0.02086   -0.05115   -0.00268
 62 Cl   -0.04492   -0.04432   -0.02729
 63 Cl   -0.06567    0.06405   -0.02576
 64 Cl   -0.00277   -0.01210   -0.04450
 65 Cl   -0.03984   -0.01973   -0.11509

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.892352    0.134669   10.214170    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.264127    2.334870   10.238294    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.284763    0.126581   10.225178    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.619435    2.410715   10.006263    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.869799    3.160307   12.187206    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586235    0.877929   12.228533    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.522482    3.123176   12.253948    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.224054    0.853638   12.261945    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509771    1.586568   14.391416    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.831863    3.856282   14.353775    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.882164    1.596990   14.357686    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.191966    3.847672   14.341865    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.882609    0.033507   16.484981    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.187267    2.305374   16.494984    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269461    0.032613   16.477926    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.573778    2.295981   16.494946    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.850370    3.011278   18.641079    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.571350    0.767473   18.700136    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.498416    3.047984   18.595610    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.177105    0.769830   18.619921    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.488061    1.510482   20.642373    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.756908    3.793545   20.668648    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.878172    1.517228   20.842055    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.202693    3.783969   20.654926    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.500406    2.838249    5.213397    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.981206    4.649981    9.968867    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.210422    5.363766   12.212275    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.822304    5.368149   12.200514    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.141580    6.113867   14.335470    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511659    6.112538   14.336773    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500287    4.574125   16.455936    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.880453    4.564535   16.494080    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196972    5.302079   18.615765    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.786265    5.302671   18.613414    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129321    6.039605   20.706942    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.444240    6.037846   20.836742    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.488660   -0.253831    7.684677    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.768002    2.367980   10.198806    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.147618    3.157341   12.190840    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.798885    0.865010   12.243390    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129350    1.595461   14.354997    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.435937    3.858721   14.344703    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.500321    0.024208   16.500110    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.811649    2.306309   16.493724    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.131258    3.001844   18.653158    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.820674    0.771443   18.606103    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.068190    1.510434   20.866796    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.419927    3.766941   20.845206    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.110680    4.672252    9.994656    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.447197    5.410390   12.071240    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.726888    6.118817   14.326366    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124339    4.561680   16.500415    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.409091    5.273931   18.649730    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.671510    6.026319   20.665574    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.338834    1.878506   26.537529    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.729905    4.918665    4.863819    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.825314    3.283931   22.636623    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.570421    2.819287    8.189661    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.262863    6.067602    8.164560    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.045925   -0.194344   22.630725    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.402474    3.153632   22.668506    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.863721    2.816284    8.250856    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.726558    6.123674    8.158260    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.390988   -0.067332   22.696390    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.530084    3.826451   27.048302    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.482107    0.706218    5.565165    ( 0.0000,  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 01:50:20 -4532.022970  -1.86
iter:   2 01:51:13 -4537.647988  -1.75  -1.97
iter:   3 01:52:01 -4527.918614  -2.30  -1.77
iter:   4 01:52:50 -4527.523509  -3.51  -2.46
iter:   5 01:53:38 -4527.184521  -3.73  -2.56
iter:   6 01:54:35 -4527.050515  -3.82  -2.71
iter:   7 01:55:23 -4527.041100c -4.77  -2.82
iter:   8 01:56:13 -4527.083188c -3.63  -2.95
iter:   9 01:57:03 -4527.080094c -4.81  -3.04
iter:  10 01:57:52 -4527.028146c -4.68  -3.06
iter:  11 01:58:42 -4527.003196c -4.83  -3.21
iter:  12 01:59:35 -4527.018052c -5.33  -3.13
iter:  13 02:00:23 -4527.018468c -4.78  -3.27
iter:  14 02:01:16 -4527.015516c -5.34  -3.53
iter:  15 02:02:06 -4527.013578c -5.77  -3.66
iter:  16 02:02:57 -4527.018244c -5.67  -3.70
iter:  17 02:03:46 -4527.012407c -6.37  -3.72
iter:  18 02:04:38 -4527.011491c -7.02  -3.99
iter:  19 02:05:22 -4527.011283c -6.15  -4.06c
iter:  20 02:06:03 -4527.012212c -7.21  -4.26c
iter:  21 02:06:44 -4527.012309c -7.32  -4.48c
iter:  22 02:07:26 -4527.012059c -7.69c -4.52c

Converged after 22 iterations.

Dipole moment: (4.065222, 22.597759, 0.650689) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +502.620556
Potential:     -535.635957
External:        +0.000000
XC:            -4492.939173
Entropy (-ST):   -0.622216
Local:           -0.746378
--------------------------
Free energy:   -4527.323167
Extrapolated:  -4527.012059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.50634    1.44194
  0   338      0.64827    0.76922
  0   339      0.71838    0.47332
  0   340      0.81341    0.21407

  1   337      0.33917    1.86440
  1   338      0.38131    1.80042
  1   339      0.39953    1.76523
  1   340      0.49191    1.49813


Fermi level: 0.60127

No gap

Forces in eV/Ang:
  0 Cu    0.01658   -0.03081    0.00624
  1 Cu    0.05615   -0.01478    0.04117
  2 Cu   -0.00406    0.05211   -0.01025
  3 Cu    0.02892   -0.01523    0.04532
  4 Cu    0.04787   -0.03265   -0.02273
  5 Cu    0.01207    0.00997   -0.02168
  6 Cu   -0.01661   -0.00594    0.00600
  7 Cu   -0.00687    0.00348   -0.02094
  8 Cu   -0.00437   -0.02831    0.00796
  9 Cu   -0.01875   -0.01040   -0.02164
 10 Cu    0.01391   -0.00222    0.01847
 11 Cu    0.00644    0.01436    0.01773
 12 Cu   -0.01947    0.00824    0.02832
 13 Cu    0.00559    0.02202    0.01327
 14 Cu    0.01141    0.00852    0.03259
 15 Cu   -0.00739    0.00493    0.03211
 16 Cu    0.01044    0.01132    0.00740
 17 Cu   -0.02435   -0.00368   -0.00131
 18 Cu   -0.00348   -0.00212   -0.06023
 19 Cu   -0.04248   -0.00080   -0.05837
 20 Cu   -0.01489    0.02334    0.09575
 21 Cu   -0.03224   -0.01703    0.06328
 22 Cu    0.02304    0.03748    0.01899
 23 Cu    0.04771    0.02692    0.02931
 24 Cu    0.10981    0.15102    0.08239
 25 Cu   -0.03011   -0.01944    0.02107
 26 Cu   -0.00619    0.02874   -0.03491
 27 Cu    0.01326    0.00012    0.00663
 28 Cu   -0.01190   -0.01055   -0.00560
 29 Cu    0.00332    0.01662    0.01671
 30 Cu   -0.01605   -0.02413    0.03043
 31 Cu    0.00876    0.01549   -0.01498
 32 Cu    0.03724    0.01941   -0.01514
 33 Cu   -0.03045    0.00682   -0.00615
 34 Cu    0.00133    0.00486    0.02238
 35 Cu    0.02570   -0.00415   -0.00684
 36 Cu   -0.01145    0.03587   -0.07153
 37 Cu    0.01509    0.00200   -0.02095
 38 Cu   -0.00917   -0.00430   -0.02832
 39 Cu   -0.01044    0.00324   -0.01637
 40 Cu    0.01060    0.00571    0.00874
 41 Cu   -0.00068   -0.01706   -0.00866
 42 Cu    0.00795    0.00586   -0.02250
 43 Cu    0.00013    0.00612   -0.00469
 44 Cu   -0.02688    0.03583    0.00554
 45 Cu    0.01059    0.01039   -0.01932
 46 Cu   -0.00711   -0.00120    0.00774
 47 Cu   -0.00935   -0.01388    0.01095
 48 Cu    0.02861    0.01511    0.00295
 49 Cu    0.00548   -0.01628   -0.00341
 50 Cu    0.02231   -0.02133    0.00732
 51 Cu   -0.01909    0.01477   -0.00894
 52 Cu   -0.00620   -0.00019   -0.02854
 53 Cu    0.03226   -0.00117    0.00313
 54 Cl    0.01953    0.16516   -0.01700
 55 Cl   -0.06624   -0.16705    0.04785
 56 Cl   -0.00088   -0.01291    0.02795
 57 Cl   -0.09056    0.00489    0.01587
 58 Cl   -0.02739   -0.01078    0.02067
 59 Cl   -0.02223   -0.03624   -0.03643
 60 Cl    0.11349   -0.00104    0.05719
 61 Cl   -0.00687   -0.07047   -0.01769
 62 Cl   -0.05529   -0.03566   -0.00670
 63 Cl   -0.04836    0.07844    0.03249
 64 Cl   -0.01831   -0.16101   -0.07685
 65 Cl   -0.02601   -0.04757   -0.18851

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.891775    0.133254   10.211860    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.280769    2.330448   10.231056    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.274002    0.130609   10.225035    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.624704    2.398112   10.007634    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.876530    3.158117   12.182887    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.583993    0.870779   12.224293    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.522236    3.111692   12.263094    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.224458    0.843801   12.261192    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510833    1.576388   14.402990    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.829996    3.854929   14.357912    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.885625    1.595808   14.351220    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.196112    3.845272   14.349267    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.881811    0.035504   16.487447    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.188534    2.307171   16.498735    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268684    0.037301   16.481327    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.573532    2.299945   16.490017    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.847969    3.018034   18.638649    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.566515    0.780207   18.694625    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.498309    3.042582   18.610215    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.176892    0.772740   18.624571    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.481599    1.519260   20.682286    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.755857    3.794315   20.697053    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.876941    1.521061   20.829921    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.200267    3.793733   20.662068    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.532212    2.845542    5.276229    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.978397    4.654488    9.961926    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.213291    5.358013   12.207324    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.823280    5.362241   12.198506    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.144404    6.108616   14.336609    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512457    6.112141   14.336459    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500014    4.578105   16.465680    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.877176    4.564217   16.490701    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.195227    5.302175   18.614336    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.782384    5.304451   18.621001    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.138277    6.036786   20.707091    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.450649    6.045648   20.830142    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.475666   -0.261406    7.682728    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.767645    2.373979   10.192809    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.145975    3.151595   12.181926    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.794064    0.864565   12.243485    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132486    1.597157   14.349253    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.435128    3.857448   14.333664    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.501140    0.023945   16.506388    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.812335    2.308461   16.495259    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.122929    3.017256   18.654950    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.817933    0.779818   18.613616    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.066070    1.513274   20.852548    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.422523    3.764357   20.839318    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.116277    4.671193    9.996175    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.452114    5.399998   12.070418    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.730027    6.113779   14.325058    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123966    4.562410   16.498140    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.408776    5.279822   18.642071    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.668664    6.023465   20.658762    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.346424    1.887233   26.459718    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.697393    4.917387    4.942350    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.857635    3.290704   22.647175    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.532853    2.799115    8.189881    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.257649    6.046216    8.166758    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.058615   -0.176778   22.620133    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.422508    3.156850   22.674806    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.869850    2.797789    8.249349    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.717961    6.109899    8.157449    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.379156   -0.043163   22.685180    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.527844    3.834805   26.965989    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.472868    0.709091    5.566033    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:08:48 -4527.821691  -2.39
iter:   2 02:09:37 -4529.892481  -2.19  -2.21
iter:   3 02:10:26 -4528.287183  -2.80  -2.26
iter:   4 02:11:19 -4527.844238  -3.38  -2.43
iter:   5 02:12:14 -4527.508446  -3.84  -2.70
iter:   6 02:13:02 -4527.151351  -3.55  -2.81
iter:   7 02:13:50 -4527.039541  -3.76  -2.98
iter:   8 02:14:40 -4527.061029c -4.72  -3.01
iter:   9 02:15:28 -4527.038635c -4.85  -3.20
iter:  10 02:16:17 -4527.041126c -4.73  -3.31
iter:  11 02:17:08 -4527.043844c -5.32  -3.36
iter:  12 02:18:03 -4527.044942c -5.82  -3.59
iter:  13 02:18:56 -4527.043831c -5.53  -3.69
iter:  14 02:19:47 -4527.045186c -6.51  -3.92
iter:  15 02:20:43 -4527.043294c -6.27  -3.99
iter:  16 02:21:35 -4527.043871c -6.76  -4.09c
iter:  17 02:22:23 -4527.045501c -6.42  -4.19c
iter:  18 02:23:12 -4527.043571c -6.57  -4.07c
iter:  19 02:24:01 -4527.043815c -7.39  -4.42c
iter:  20 02:24:49 -4527.043283c -7.30  -4.58c
iter:  21 02:25:37 -4527.043587c -8.47c -4.65c

Converged after 21 iterations.

Dipole moment: (2.209765, 19.569982, 0.643672) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +502.770980
Potential:     -535.750211
External:        +0.000000
XC:            -4493.010526
Entropy (-ST):   -0.619999
Local:           -0.743831
--------------------------
Free energy:   -4527.353587
Extrapolated:  -4527.043587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.51401    1.43449
  0   338      0.65420    0.76877
  0   339      0.72509    0.47015
  0   340      0.82053    0.21160

  1   337      0.34228    1.86779
  1   338      0.38777    1.79929
  1   339      0.40462    1.76675
  1   340      0.49799    1.49717


Fermi level: 0.60710

No gap

Forces in eV/Ang:
  0 Cu    0.01745   -0.05089    0.00008
  1 Cu   -0.01145   -0.00165    0.04157
  2 Cu    0.00888    0.03219   -0.03893
  3 Cu    0.03246    0.02878    0.03615
  4 Cu    0.03628   -0.05995   -0.03155
  5 Cu    0.02450    0.02737    0.00144
  6 Cu   -0.01496    0.01271   -0.02414
  7 Cu   -0.00990    0.01806   -0.02943
  8 Cu   -0.00366   -0.00581   -0.03495
  9 Cu   -0.01385   -0.01810   -0.03832
 10 Cu    0.00966   -0.00308    0.04292
 11 Cu   -0.00437    0.01398   -0.01096
 12 Cu   -0.01149    0.01107    0.02022
 13 Cu    0.00204    0.01890    0.02008
 14 Cu    0.00449   -0.00229    0.01358
 15 Cu   -0.00780    0.00150    0.03574
 16 Cu    0.01813    0.00863    0.01323
 17 Cu   -0.01601   -0.03626   -0.01040
 18 Cu   -0.00257    0.02089   -0.04982
 19 Cu   -0.02468    0.00980   -0.03190
 20 Cu    0.00847   -0.01140    0.00722
 21 Cu   -0.03700   -0.00322    0.00150
 22 Cu    0.02281    0.04756    0.03345
 23 Cu    0.06405    0.02331   -0.00752
 24 Cu    0.04335   -0.01131    0.06758
 25 Cu   -0.03219   -0.06306    0.04358
 26 Cu   -0.00484    0.03368   -0.02313
 27 Cu    0.01291   -0.00320    0.01577
 28 Cu   -0.02375   -0.00080   -0.00571
 29 Cu    0.00558    0.01348    0.02467
 30 Cu   -0.01495   -0.04074    0.01095
 31 Cu    0.02437    0.02444   -0.01929
 32 Cu    0.04128    0.03703   -0.01076
 33 Cu   -0.02476    0.00773   -0.00395
 34 Cu   -0.02051    0.00522    0.00116
 35 Cu    0.00524   -0.01692   -0.01241
 36 Cu    0.03220    0.03112   -0.08764
 37 Cu    0.02874   -0.00660    0.00722
 38 Cu    0.01148   -0.00167    0.00177
 39 Cu    0.00294   -0.01617   -0.01789
 40 Cu   -0.00739   -0.00964    0.02628
 41 Cu    0.01070   -0.02410    0.01697
 42 Cu    0.00754    0.01288   -0.03979
 43 Cu   -0.00527    0.00671    0.01010
 44 Cu   -0.00841    0.00763    0.00345
 45 Cu   -0.01284    0.00842   -0.01233
 46 Cu    0.00208    0.00533    0.03023
 47 Cu   -0.01610   -0.00131    0.01268
 48 Cu    0.02730    0.00726   -0.00391
 49 Cu   -0.00525    0.01223    0.00296
 50 Cu    0.02530   -0.00721    0.01062
 51 Cu   -0.02688    0.02264   -0.00391
 52 Cu   -0.01070   -0.00991   -0.01359
 53 Cu    0.06447    0.02166    0.02120
 54 Cl    0.01573    0.12672   -0.01711
 55 Cl   -0.02420    0.03961    0.02109
 56 Cl   -0.02018    0.00995    0.02758
 57 Cl   -0.04279   -0.00400    0.04501
 58 Cl   -0.03356   -0.00083    0.03312
 59 Cl   -0.06050   -0.06192    0.01041
 60 Cl    0.13088    0.00265    0.07964
 61 Cl   -0.04384   -0.06355   -0.04114
 62 Cl   -0.07031   -0.02102    0.00254
 63 Cl   -0.04999    0.06286    0.05221
 64 Cl   -0.01429   -0.12400   -0.06332
 65 Cl   -0.00791   -0.09128   -0.13012

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895953    0.124546   10.207770    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.293839    2.327440   10.236936    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.266182    0.137248   10.214570    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.633629    2.390318   10.013126    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.884120    3.151189   12.181558    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.584823    0.867505   12.220678    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.520907    3.106153   12.273128    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.224436    0.837321   12.260810    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510951    1.568640   14.409825    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.826874    3.852914   14.359569    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.888831    1.594871   14.351861    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.198138    3.846125   14.355718    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.879811    0.038662   16.491741    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.189136    2.310614   16.504744    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269316    0.041272   16.485904    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.572776    2.304294   16.489992    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.848022    3.024341   18.637784    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.560948    0.786898   18.688554    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.498245    3.038788   18.616097    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.174423    0.775088   18.627877    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.476325    1.522083   20.718375    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.751587    3.793508   20.713418    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.877793    1.529215   20.825190    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.204425    3.803752   20.663074    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.568725    2.846087    5.307401    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.974905    4.649114    9.961761    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.214227    5.358793   12.201279    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.826050    5.358071   12.200119    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.144184    6.105656   14.338130    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513670    6.113496   14.339490    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.498516    4.577251   16.474782    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.876984    4.568138   16.487514    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196661    5.306752   18.612598    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.777320    5.306414   18.626572    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.142102    6.035396   20.710494    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.456148    6.052718   20.820992    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.466015   -0.277969    7.660083    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.771402    2.382114   10.194082    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.146931    3.147523   12.177425    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.790740    0.862909   12.243111    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.134920    1.597443   14.347327    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.435466    3.854868   14.327716    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502947    0.026389   16.509051    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.813234    2.310790   16.498420    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.115476    3.029193   18.656506    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.813498    0.786137   18.620907    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.064591    1.514677   20.844671    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.423367    3.762663   20.832054    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.125148    4.672322    9.996845    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.455800    5.393996   12.070223    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.734820    6.110121   14.325926    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.120661    4.566779   16.496907    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.407160    5.284647   18.638332    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.672885    6.023407   20.660250    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.354875    1.900109   26.379202    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.661297    4.934566    5.027054    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.889742    3.303909   22.653042    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.501772    2.772987    8.206455    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.247624    6.022080    8.166629    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.059521   -0.167602   22.617519    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.457023    3.160116   22.686453    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.875313    2.769096    8.247547    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.690710    6.090085    8.155459    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.362900   -0.013423   22.684914    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.524019    3.843387   26.881615    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.460877    0.700395    5.548621    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:26:53 -4527.121275  -2.46
iter:   2 02:27:44 -4527.133851  -3.59  -2.82
iter:   3 02:28:31 -4527.085625c -4.58  -2.93
iter:   4 02:29:20 -4527.110933c -4.54  -3.02
iter:   5 02:30:09 -4527.072167c -4.32  -3.00
iter:   6 02:30:58 -4527.114295c -4.48  -3.03
iter:   7 02:31:53 -4527.080881c -5.16  -3.21
iter:   8 02:32:42 -4527.070810c -5.24  -3.49
iter:   9 02:33:31 -4527.073951c -5.40  -3.62
iter:  10 02:34:19 -4527.072943c -5.83  -3.78
iter:  11 02:35:09 -4527.074488c -5.50  -3.90
iter:  12 02:36:03 -4527.074784c -6.18  -4.11c
iter:  13 02:36:59 -4527.076209c -6.72  -4.23c
iter:  14 02:37:53 -4527.074038c -6.33  -4.06c
iter:  15 02:38:43 -4527.074572c -7.33  -4.47c
iter:  16 02:39:32 -4527.074040c -7.33  -4.59c
iter:  17 02:40:22 -4527.074073c -7.29  -4.70c
iter:  18 02:41:15 -4527.074189c -7.41c -4.78c

Converged after 18 iterations.

Dipole moment: (0.583621, 16.109438, 0.617259) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +502.480295
Potential:     -535.471879
External:        +0.000000
XC:            -4493.020480
Entropy (-ST):   -0.617118
Local:           -0.753567
--------------------------
Free energy:   -4527.382748
Extrapolated:  -4527.074189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.51932    1.42709
  0   338      0.65965    0.75946
  0   339      0.73009    0.46470
  0   340      0.82547    0.20887

  1   337      0.34320    1.87093
  1   338      0.39135    1.79911
  1   339      0.40604    1.77098
  1   340      0.50206    1.49497


Fermi level: 0.61058

No gap

Forces in eV/Ang:
  0 Cu   -0.00062   -0.04053    0.01277
  1 Cu   -0.02874   -0.00993    0.03368
  2 Cu    0.02220    0.00573   -0.02522
  3 Cu    0.00900    0.03902    0.02063
  4 Cu    0.01409   -0.03683   -0.00691
  5 Cu    0.02015    0.01244    0.00405
  6 Cu    0.00282    0.02402   -0.04265
  7 Cu   -0.01150    0.00847   -0.01406
  8 Cu    0.00047    0.01497   -0.05042
  9 Cu    0.00212   -0.01847   -0.03089
 10 Cu    0.00342   -0.00246    0.04511
 11 Cu   -0.00750    0.00604   -0.03561
 12 Cu    0.00041    0.00820    0.00869
 13 Cu   -0.00357    0.00485    0.00701
 14 Cu   -0.00596   -0.00367   -0.00725
 15 Cu   -0.00699    0.00911    0.02987
 16 Cu    0.00975    0.00820    0.01946
 17 Cu    0.00139   -0.02140    0.00551
 18 Cu   -0.00535    0.02291   -0.00451
 19 Cu   -0.00270    0.01566    0.00683
 20 Cu    0.02446   -0.02223   -0.06775
 21 Cu   -0.00793    0.00155   -0.00844
 22 Cu    0.01537    0.04085    0.04733
 23 Cu    0.02539    0.00245    0.00989
 24 Cu   -0.00597   -0.01152    0.06590
 25 Cu   -0.01758   -0.05709    0.06520
 26 Cu    0.00736    0.02759   -0.01168
 27 Cu    0.00181   -0.00403    0.01453
 28 Cu   -0.01505   -0.00155   -0.00191
 29 Cu    0.00461    0.00351    0.01713
 30 Cu   -0.00489   -0.02743   -0.01703
 31 Cu    0.01283    0.01787   -0.00845
 32 Cu    0.01367    0.03330    0.00230
 33 Cu   -0.00121    0.00946   -0.00206
 34 Cu   -0.02220    0.00599   -0.01085
 35 Cu    0.00613   -0.01276    0.00076
 36 Cu   -0.04838    0.04326   -0.10675
 37 Cu    0.03273   -0.00618    0.01042
 38 Cu    0.02585    0.00331    0.02799
 39 Cu    0.02048   -0.02129   -0.01809
 40 Cu   -0.01898   -0.01662    0.03185
 41 Cu    0.00984   -0.01739    0.03466
 42 Cu   -0.00255    0.01309   -0.03627
 43 Cu   -0.00611    0.00206    0.00442
 44 Cu    0.01282   -0.01684    0.00206
 45 Cu   -0.03165    0.00549   -0.00038
 46 Cu    0.01469    0.02023    0.04477
 47 Cu   -0.00491    0.01878    0.01741
 48 Cu    0.01738   -0.01362   -0.01160
 49 Cu   -0.00664    0.01733    0.01781
 50 Cu    0.01140    0.00695    0.00238
 51 Cu   -0.01533    0.01745   -0.00165
 52 Cu   -0.00130   -0.00481    0.00762
 53 Cu    0.05315    0.01883    0.01897
 54 Cl    0.00865    0.02678   -0.05503
 55 Cl   -0.00180   -0.02489    0.00139
 56 Cl   -0.02551    0.02316    0.00648
 57 Cl   -0.00670   -0.00569    0.00638
 58 Cl   -0.00947    0.00609    0.02917
 59 Cl   -0.08647   -0.06139    0.01089
 60 Cl    0.13910    0.00275    0.04048
 61 Cl   -0.06341   -0.04716   -0.04542
 62 Cl    0.01056   -0.02372    0.02375
 63 Cl   -0.06804    0.04733    0.04970
 64 Cl   -0.00540   -0.02138   -0.05265
 65 Cl    0.00862   -0.03643   -0.12043

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.900840    0.114359   10.202986    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.309128    2.323921   10.243814    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.257035    0.145014   10.202327    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.644070    2.381200   10.019551    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.892999    3.143084   12.180002    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.585793    0.863675   12.216448    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.519353    3.099672   12.284868    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.224410    0.829741   12.260363    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511088    1.559576   14.417820    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823223    3.850557   14.361508    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892581    1.593775   14.352611    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.200508    3.847124   14.363264    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.877470    0.042357   16.496764    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.189841    2.314642   16.511774    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270056    0.045919   16.491259    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.571893    2.309382   16.489962    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.848083    3.031719   18.636773    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.554435    0.794724   18.681452    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.498170    3.034350   18.622978    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.171535    0.777834   18.631745    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.470155    1.525386   20.760595    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.746592    3.792564   20.732563    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.878789    1.538753   20.819657    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.209290    3.815473   20.664251    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.611442    2.846725    5.343869    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.970820    4.642826    9.961568    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.215322    5.359705   12.194206    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.829290    5.353194   12.202007    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.143927    6.102194   14.339910    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515088    6.115081   14.343036    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.496764    4.576253   16.485431    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.876758    4.572726   16.483786    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198340    5.312106   18.610564    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.771397    5.308711   18.633089    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.146577    6.033770   20.714476    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.462581    6.060990   20.810288    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.454724   -0.297346    7.633591    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.775797    2.391631   10.195573    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.148051    3.142760   12.172160    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.786851    0.860973   12.242675    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.137767    1.597778   14.345073    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.435861    3.851851   14.320757    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505062    0.029248   16.512165    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814286    2.313514   16.502117    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.106756    3.043159   18.658326    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808309    0.793530   18.629436    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.062860    1.516319   20.835456    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.424354    3.760681   20.823557    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.135526    4.673644    9.997628    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.460112    5.386973   12.069995    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.740429    6.105842   14.326942    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.116794    4.571890   16.495465    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.405270    5.290292   18.633956    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.677824    6.023339   20.661991    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.364761    1.915172   26.285008    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.619070    4.954665    5.126148    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.927303    3.319357   22.659905    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.465412    2.742419    8.225845    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.235897    5.993844    8.166478    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.060581   -0.156867   22.614462    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.497401    3.163937   22.700077    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.881703    2.735529    8.245439    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.658830    6.066904    8.153131    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.343883    0.021371   22.684602    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.519545    3.853427   26.782907    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.446850    0.690222    5.528250    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:42:44 -4527.159877  -2.32
iter:   2 02:43:40 -4527.113801  -3.58  -2.78
iter:   3 02:44:37 -4527.160083c -4.22  -2.90
iter:   4 02:45:33 -4527.085065c -4.56  -2.85
iter:   5 02:46:22 -4527.094250c -4.35  -3.01
iter:   6 02:47:10 -4527.101691c -4.38  -3.05
iter:   7 02:47:59 -4527.087304c -4.96  -3.30
iter:   8 02:48:47 -4527.084369c -4.87  -3.49
iter:   9 02:49:36 -4527.084086c -5.67  -3.62
iter:  10 02:50:28 -4527.084669c -5.35  -3.73
iter:  11 02:51:16 -4527.086757c -5.68  -3.84
iter:  12 02:52:04 -4527.082815c -6.25  -3.95
iter:  13 02:52:56 -4527.086682c -5.74  -3.99
iter:  14 02:53:54 -4527.085808c -6.35  -4.14c
iter:  15 02:54:47 -4527.084993c -6.31  -4.32c
iter:  16 02:55:44 -4527.084973c -6.99  -4.53c
iter:  17 02:56:35 -4527.084482c -7.52c -4.61c

Converged after 17 iterations.

Dipole moment: (-1.291939, 11.991337, 0.586877) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +502.470960
Potential:     -535.431816
External:        +0.000000
XC:            -4493.059724
Entropy (-ST):   -0.614808
Local:           -0.756498
--------------------------
Free energy:   -4527.391886
Extrapolated:  -4527.084482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.52633    1.41822
  0   338      0.66671    0.74912
  0   339      0.73617    0.46036
  0   340      0.83150    0.20668

  1   337      0.34423    1.87547
  1   338      0.39750    1.79676
  1   339      0.40835    1.77608
  1   340      0.50825    1.48989


Fermi level: 0.61544

No gap

Forces in eV/Ang:
  0 Cu   -0.02131   -0.02831    0.02732
  1 Cu   -0.05448   -0.01575    0.01562
  2 Cu    0.03447   -0.02559   -0.01179
  3 Cu   -0.02378    0.05252    0.00738
  4 Cu   -0.01337   -0.00864    0.02042
  5 Cu    0.01444   -0.00159    0.00759
  6 Cu    0.02401    0.03723   -0.06739
  7 Cu   -0.01279   -0.00049    0.00131
  8 Cu    0.00508    0.04245   -0.07130
  9 Cu    0.02167   -0.01847   -0.02232
 10 Cu   -0.00231    0.00006    0.04728
 11 Cu   -0.01187   -0.00466   -0.06449
 12 Cu    0.01409    0.00356   -0.00627
 13 Cu   -0.00911   -0.01028   -0.01268
 14 Cu   -0.01883   -0.00770   -0.03300
 15 Cu   -0.00562    0.01757    0.02160
 16 Cu   -0.00089    0.00712    0.02389
 17 Cu    0.02093   -0.00522    0.02393
 18 Cu   -0.00997    0.03145    0.04131
 19 Cu    0.01720    0.01998    0.04296
 20 Cu    0.04567   -0.03141   -0.13648
 21 Cu    0.02946    0.00694   -0.01739
 22 Cu    0.00868    0.02957    0.06191
 23 Cu   -0.01714   -0.02640    0.03150
 24 Cu   -0.07425    0.02339    0.05239
 25 Cu    0.00019   -0.05179    0.09191
 26 Cu    0.01970    0.01882   -0.00126
 27 Cu   -0.00968   -0.00629    0.00969
 28 Cu   -0.00471   -0.00189    0.00167
 29 Cu    0.00411   -0.00976    0.00889
 30 Cu    0.00636   -0.01268   -0.05318
 31 Cu    0.00040    0.00968    0.00410
 32 Cu   -0.01851    0.02868    0.01552
 33 Cu    0.02523    0.01064   -0.00606
 34 Cu   -0.02616    0.00641   -0.02366
 35 Cu    0.00659   -0.01019    0.01716
 36 Cu   -0.14333    0.05754   -0.12720
 37 Cu    0.03928   -0.00541    0.01290
 38 Cu    0.04253    0.00959    0.05727
 39 Cu    0.04032   -0.02580   -0.02230
 40 Cu   -0.03437   -0.02337    0.03829
 41 Cu    0.00964   -0.00840    0.05437
 42 Cu   -0.01340    0.01207   -0.03566
 43 Cu   -0.00807   -0.00287   -0.00499
 44 Cu    0.03985   -0.04876   -0.00221
 45 Cu   -0.04612   -0.00276    0.00447
 46 Cu    0.02753    0.03847    0.06209
 47 Cu    0.00368    0.04351    0.01907
 48 Cu    0.00316   -0.03677   -0.01716
 49 Cu   -0.00948    0.02477    0.03432
 50 Cu   -0.00638    0.02377   -0.00757
 51 Cu   -0.00124    0.00992   -0.00003
 52 Cu    0.01101   -0.00281    0.03190
 53 Cu    0.04155    0.01892    0.01876
 54 Cl   -0.00088   -0.10237   -0.07640
 55 Cl    0.02814   -0.14061   -0.01957
 56 Cl   -0.04137    0.04208   -0.01922
 57 Cl    0.04087   -0.00676   -0.02132
 58 Cl    0.01675    0.01123    0.03752
 59 Cl   -0.11073   -0.06276    0.01459
 60 Cl    0.16486    0.00151   -0.00127
 61 Cl   -0.09540   -0.03125   -0.04076
 62 Cl    0.10748   -0.02616    0.06287
 63 Cl   -0.09901    0.03025    0.04633
 64 Cl    0.00400    0.09894   -0.01502
 65 Cl    0.03325    0.03520   -0.10467

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.899316    0.108374   10.205577    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.308478    2.317898   10.240324    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.261681    0.147153   10.198244    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.643738    2.384701   10.019903    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.895483    3.137594   12.179003    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589115    0.864747   12.215823    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.519598    3.103509   12.274299    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.223501    0.830682   12.258186    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511385    1.561727   14.410024    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823446    3.846399   14.353955    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893373    1.592952   14.359954    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.199825    3.847091   14.355491    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.877084    0.042986   16.498657    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.189023    2.315503   16.513966    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269340    0.045562   16.490435    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.570573    2.312017   16.496315    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.847840    3.035467   18.641265    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.553648    0.792397   18.683561    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.496885    3.037125   18.624214    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.169308    0.779583   18.632404    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.473109    1.524550   20.755148    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.748412    3.793781   20.732597    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.879876    1.546777   20.826546    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.212229    3.817767   20.665665    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.611805    2.846957    5.375693    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.967401    4.635259    9.972154    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.216623    5.363528   12.189407    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.829159    5.352106   12.202641    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.142255    6.100834   14.338502    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515808    6.114689   14.344558    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.496115    4.570570   16.481529    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.877819    4.575615   16.481972    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.199339    5.317344   18.610255    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.771412    5.309790   18.631321    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.146398    6.034861   20.712602    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.466514    6.059051   20.811355    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.442838   -0.283111    7.622090    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.781476    2.389254   10.195483    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.152915    3.140994   12.174393    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.789827    0.857086   12.238666    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.135390    1.594617   14.349483    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437010    3.848151   14.324175    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504700    0.031307   16.506784    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.813840    2.313578   16.502995    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.109331    3.042229   18.660941    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.803955    0.794317   18.629416    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.067076    1.520511   20.842391    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.424380    3.767006   20.832188    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.140601    4.670714    9.997860    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.459480    5.388691   12.072033    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741788    6.105771   14.325594    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.114663    4.574540   16.493570    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.405490    5.290483   18.636788    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.684870    6.026413   20.663674    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.364628    1.916743   26.270653    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.620481    4.939432    5.128517    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.922859    3.317906   22.661117    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.455895    2.746923    8.224044    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.235592    5.993993    8.174062    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.048225   -0.167301   22.611127    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.523563    3.162518   22.707162    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.868913    2.728823    8.238037    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.665524    6.058490    8.162212    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.329481    0.031583   22.689208    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.519886    3.855541   26.772238    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.441773    0.690336    5.511713    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:57:52 -4527.167237  -3.01
iter:   2 02:58:42 -4527.684955  -3.21  -2.69
iter:   3 02:59:33 -4527.232912  -3.66  -2.60
iter:   4 03:00:22 -4527.170181  -4.54  -2.86
iter:   5 03:01:16 -4527.107278c -4.62  -3.13
iter:   6 03:02:09 -4527.097757c -4.72  -3.23
iter:   7 03:03:06 -4527.118007c -5.01  -3.21
iter:   8 03:03:53 -4527.113041c -5.95  -3.57
iter:   9 03:04:34 -4527.113337c -5.60  -3.69
iter:  10 03:05:16 -4527.109344c -6.13  -3.83
iter:  11 03:05:58 -4527.111874c -6.35  -3.90
iter:  12 03:06:44 -4527.109278c -6.33  -4.02c
iter:  13 03:07:26 -4527.109021c -6.93  -4.11c
iter:  14 03:08:15 -4527.109763c -6.83  -4.18c
iter:  15 03:09:08 -4527.110095c -7.51c -4.22c

Converged after 15 iterations.

Dipole moment: (-2.508545, 11.445005, 0.599906) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +502.270825
Potential:     -535.299923
External:        +0.000000
XC:            -4493.015066
Entropy (-ST):   -0.615507
Local:           -0.758177
--------------------------
Free energy:   -4527.417849
Extrapolated:  -4527.110095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.52615    1.41502
  0   338      0.66624    0.74680
  0   339      0.73545    0.45951
  0   340      0.83026    0.20720

  1   337      0.34400    1.87462
  1   338      0.39661    1.79663
  1   339      0.40763    1.77561
  1   340      0.50549    1.49671


Fermi level: 0.61448

No gap

Forces in eV/Ang:
  0 Cu   -0.02513    0.00143    0.04333
  1 Cu   -0.04414   -0.01177   -0.01501
  2 Cu    0.03153   -0.03327    0.00361
  3 Cu   -0.03003    0.02457   -0.01005
  4 Cu   -0.01853    0.02241    0.03235
  5 Cu   -0.00133   -0.00956    0.02430
  6 Cu    0.03053    0.01837   -0.04644
  7 Cu   -0.00129   -0.00544    0.01735
  8 Cu   -0.00061    0.03705   -0.04351
  9 Cu    0.02219   -0.00408    0.00862
 10 Cu   -0.01111   -0.00187    0.01774
 11 Cu   -0.00593   -0.00557   -0.04182
 12 Cu    0.00633   -0.00099   -0.01033
 13 Cu   -0.00626   -0.01001   -0.02745
 14 Cu   -0.01093   -0.00524   -0.02405
 15 Cu   -0.00116    0.00861    0.00644
 16 Cu    0.00144   -0.00159    0.01988
 17 Cu    0.02249    0.01851    0.03560
 18 Cu    0.00129    0.02916    0.02959
 19 Cu    0.02103    0.01839    0.03929
 20 Cu    0.03898   -0.02620   -0.11531
 21 Cu    0.02607    0.00707   -0.03373
 22 Cu    0.01275    0.00246    0.05209
 23 Cu   -0.03031   -0.02555    0.02718
 24 Cu   -0.07506   -0.08970    0.00258
 25 Cu    0.03053   -0.01593    0.06177
 26 Cu    0.01908    0.00303    0.01927
 27 Cu   -0.00454   -0.00606    0.00651
 28 Cu    0.00698    0.00194    0.00368
 29 Cu    0.00260   -0.01454   -0.00031
 30 Cu    0.00721    0.01580   -0.04652
 31 Cu   -0.00564   -0.00315    0.01461
 32 Cu   -0.02198    0.00316    0.01637
 33 Cu    0.02897   -0.00446   -0.00573
 34 Cu   -0.01499    0.01907   -0.02013
 35 Cu   -0.00841    0.00877   -0.00236
 36 Cu    0.00138    0.03378   -0.12299
 37 Cu    0.01298    0.00163    0.01196
 38 Cu    0.02499    0.01225    0.04736
 39 Cu    0.02844    0.00174   -0.00834
 40 Cu   -0.01267   -0.01565    0.01818
 41 Cu    0.00570    0.00251    0.04262
 42 Cu   -0.01763    0.00786   -0.01367
 43 Cu   -0.01020   -0.00079   -0.01066
 44 Cu    0.02103   -0.04228    0.00078
 45 Cu   -0.02439    0.00173   -0.00060
 46 Cu    0.02126    0.01793    0.04285
 47 Cu    0.01120    0.03602   -0.00076
 48 Cu   -0.02015   -0.03591   -0.00804
 49 Cu   -0.00659    0.00615    0.03978
 50 Cu   -0.01821    0.01948   -0.01098
 51 Cu    0.00791   -0.00353    0.00793
 52 Cu    0.01107    0.00546    0.01394
 53 Cu    0.01877    0.01436    0.01526
 54 Cl    0.00215   -0.07968   -0.07966
 55 Cl    0.03095    0.01126   -0.01383
 56 Cl    0.00588    0.05326   -0.00606
 57 Cl    0.04921   -0.04196   -0.00044
 58 Cl    0.01685   -0.00124    0.00949
 59 Cl   -0.10846   -0.03610    0.02284
 60 Cl    0.13285   -0.01026   -0.00847
 61 Cl   -0.08685   -0.02071   -0.02237
 62 Cl   -0.03309    0.00251    0.02141
 63 Cl   -0.10068    0.01619    0.03760
 64 Cl    0.00521    0.08053   -0.03167
 65 Cl    0.03166    0.00012   -0.03640

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.897791    0.102382   10.208172    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.307826    2.311867   10.236829    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.266333    0.149295   10.194156    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.643405    2.388207   10.020256    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.897970    3.132097   12.178003    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.592440    0.865820   12.215198    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.519843    3.107352   12.263716    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.222591    0.831624   12.256007    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511683    1.563882   14.402218    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823670    3.842235   14.346392    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894166    1.592128   14.367305    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.199140    3.847057   14.347707    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.876698    0.043616   16.500553    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.188205    2.316365   16.516162    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268623    0.045205   16.489611    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.569252    2.314656   16.502677    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.847597    3.039220   18.645763    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.552859    0.790066   18.685672    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.495598    3.039903   18.625452    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.167078    0.781335   18.633064    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.476066    1.523714   20.749695    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.750235    3.795000   20.732631    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.880964    1.554812   20.833443    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.215173    3.820064   20.667081    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.612170    2.847190    5.407559    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.963978    4.627681    9.982752    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.217926    5.367356   12.184601    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.829028    5.351017   12.203276    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.140581    6.099472   14.337092    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516529    6.114297   14.346081    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.495465    4.564879   16.477622    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.878880    4.578508   16.480155    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200338    5.322588   18.609945    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.771428    5.310871   18.629551    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.146219    6.035955   20.710726    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.470451    6.057111   20.812424    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.430937   -0.268858    7.610574    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.787163    2.386875   10.195394    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.157786    3.139225   12.176629    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.792808    0.853195   12.234653    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.133011    1.591451   14.353898    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438161    3.844447   14.327597    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504337    0.033370   16.501396    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.813393    2.313642   16.503875    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.111909    3.041299   18.663559    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.799595    0.795106   18.629395    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.071297    1.524709   20.849335    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.424407    3.773339   20.840830    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.145682    4.667780    9.998091    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.458847    5.390412   12.074075    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743150    6.105700   14.324245    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.112529    4.577192   16.491673    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.405710    5.290675   18.639623    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.691926    6.029490   20.665359    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.364496    1.918317   26.256280    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.621894    4.924180    5.130889    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.918409    3.316454   22.662331    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.446365    2.751433    8.222242    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.235286    5.994142    8.181655    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.035853   -0.177748   22.607788    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.549759    3.161098   22.714257    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.856106    2.722108    8.230625    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.672226    6.050066    8.171304    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.315061    0.041809   22.693820    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.520226    3.857659   26.761557    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.436689    0.690449    5.495154    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:10:28 -4527.158001  -3.01
iter:   2 03:11:23 -4527.491889  -3.44  -2.79
iter:   3 03:12:15 -4527.176701c -3.92  -2.71
iter:   4 03:13:05 -4527.146563  -4.81  -3.01
iter:   5 03:13:53 -4527.111771c -4.46  -3.25
iter:   6 03:14:42 -4527.110020c -5.18  -3.02
iter:   7 03:15:32 -4527.119059c -5.46  -3.29
iter:   8 03:16:20 -4527.129113c -5.39  -3.61
iter:   9 03:17:13 -4527.122491c -5.41  -3.66
iter:  10 03:18:08 -4527.123024c -6.16  -3.94
iter:  11 03:19:00 -4527.118029c -6.41  -3.94
iter:  12 03:19:49 -4527.123664c -5.90  -3.93
iter:  13 03:20:39 -4527.122455c -6.62  -4.14c
iter:  14 03:21:35 -4527.121591c -6.84  -4.36c
iter:  15 03:22:31 -4527.121580c -7.56c -4.56c

Converged after 15 iterations.

Dipole moment: (-3.718798, 10.852238, 0.607604) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +502.217177
Potential:     -535.286672
External:        +0.000000
XC:            -4492.985797
Entropy (-ST):   -0.615095
Local:           -0.758740
--------------------------
Free energy:   -4527.429127
Extrapolated:  -4527.121580

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.52604    1.41027
  0   338      0.66608    0.74176
  0   339      0.73494    0.45689
  0   340      0.82920    0.20686

  1   337      0.34386    1.87331
  1   338      0.39418    1.79879
  1   339      0.40584    1.77668
  1   340      0.50250    1.50326


Fermi level: 0.61323

No gap

Forces in eV/Ang:
  0 Cu   -0.02643    0.02681    0.05896
  1 Cu   -0.03377   -0.00959   -0.04550
  2 Cu    0.02811   -0.03568    0.01757
  3 Cu   -0.03809    0.00140   -0.02676
  4 Cu   -0.02212    0.04832    0.04933
  5 Cu   -0.01523   -0.01628    0.04344
  6 Cu    0.03882   -0.00099   -0.02938
  7 Cu    0.01089   -0.01158    0.03416
  8 Cu   -0.00653    0.03175   -0.02154
  9 Cu    0.02164    0.00708    0.03413
 10 Cu   -0.01798   -0.00397   -0.00529
 11 Cu    0.00044   -0.00689   -0.02337
 12 Cu   -0.00030   -0.00492   -0.01221
 13 Cu   -0.00489   -0.00925   -0.03872
 14 Cu   -0.00478   -0.00294   -0.01354
 15 Cu    0.00279    0.00273   -0.00101
 16 Cu    0.00269   -0.00638    0.01977
 17 Cu    0.02343    0.04234    0.04769
 18 Cu    0.01043    0.02874    0.01836
 19 Cu    0.02194    0.01827    0.03677
 20 Cu    0.03179   -0.02118   -0.09372
 21 Cu    0.02345    0.00580   -0.04900
 22 Cu    0.01757   -0.01532    0.04602
 23 Cu   -0.04478   -0.02202    0.02469
 24 Cu   -0.07766   -0.21702   -0.01919
 25 Cu    0.05335    0.01628    0.03409
 26 Cu    0.01768   -0.00939    0.03940
 27 Cu    0.00276   -0.00735    0.00861
 28 Cu    0.01764    0.00515    0.00512
 29 Cu    0.00162   -0.01950   -0.00702
 30 Cu    0.00809    0.03987   -0.04049
 31 Cu   -0.01169   -0.01378    0.02561
 32 Cu   -0.02607   -0.01881    0.01602
 33 Cu    0.03291   -0.01753   -0.00840
 34 Cu   -0.00006    0.03288   -0.01583
 35 Cu   -0.02654    0.02680   -0.02161
 36 Cu    0.11258    0.02294   -0.13789
 37 Cu   -0.00521    0.00577    0.01049
 38 Cu    0.01013    0.01327    0.04090
 39 Cu    0.01872    0.02744    0.00331
 40 Cu    0.00703   -0.00907    0.00126
 41 Cu    0.00227    0.01091    0.03358
 42 Cu   -0.02235    0.00501    0.00468
 43 Cu   -0.01252    0.00122   -0.01527
 44 Cu    0.00586   -0.03534    0.00442
 45 Cu   -0.00436    0.00531   -0.00532
 46 Cu    0.01945   -0.00119    0.02606
 47 Cu    0.02278    0.03327   -0.01493
 48 Cu   -0.03467   -0.03820   -0.00052
 49 Cu   -0.00380   -0.01047    0.04851
 50 Cu   -0.02915    0.01478   -0.01503
 51 Cu    0.01551   -0.01484    0.01478
 52 Cu    0.01288    0.01266   -0.00261
 53 Cu    0.00205    0.00973    0.01536
 54 Cl    0.00503   -0.05135   -0.07668
 55 Cl    0.03398    0.16816   -0.01356
 56 Cl    0.04241    0.06265    0.01623
 57 Cl    0.05307   -0.06487    0.01352
 58 Cl    0.01846   -0.02564   -0.02531
 59 Cl   -0.09016   -0.00487    0.04199
 60 Cl    0.10889   -0.02319   -0.01375
 61 Cl   -0.06530   -0.01069   -0.01291
 62 Cl   -0.17890    0.01955   -0.02811
 63 Cl   -0.10937    0.00451    0.03269
 64 Cl    0.00292    0.05369   -0.04246
 65 Cl    0.04011   -0.02745    0.01548

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.897672    0.090320   10.209824    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.309552    2.303042   10.250466    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.272858    0.152991   10.178916    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.641983    2.391088   10.020915    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899548    3.131336   12.189106    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.596218    0.863049   12.212424    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.526076    3.112549   12.260805    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.221208    0.828454   12.261566    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511355    1.569395   14.397255    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.826936    3.838704   14.346173    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893396    1.591331   14.378566    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.197196    3.849081   14.340564    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.875925    0.045503   16.504934    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.186129    2.317926   16.520136    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267671    0.046902   16.489719    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.567663    2.321775   16.510460    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.847117    3.045116   18.653223    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.552823    0.793375   18.689084    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.494271    3.047543   18.629339    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.162647    0.785108   18.642098    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.480874    1.518948   20.747031    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.754988    3.793432   20.729424    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.883370    1.566782   20.848801    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.214568    3.822188   20.671305    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.632445    2.831791    5.403213    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.966864    4.616492   10.005543    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.221750    5.376303   12.179864    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.832167    5.349538   12.206961    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.140369    6.099716   14.341012    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518303    6.112853   14.348280    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.494850    4.561478   16.471790    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.877633    4.584168   16.482884    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.197317    5.331005   18.611486    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.773814    5.312091   18.628109    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.144228    6.039433   20.716939    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.475268    6.064781   20.804598    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.410989   -0.277629    7.546245    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.798332    2.397133   10.205315    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.168105    3.140053   12.188492    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.799950    0.852451   12.230822    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132125    1.586582   14.360135    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439144    3.843325   14.338791    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502185    0.039521   16.501648    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.812903    2.314932   16.506993    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.114347    3.037054   18.667390    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.791432    0.797365   18.634233    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.079221    1.528042   20.859521    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.428635    3.783966   20.843869    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.155055    4.661103    9.998584    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.459659    5.392588   12.083953    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742379    6.108468   14.324519    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.111323    4.582533   16.494088    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.406027    5.294494   18.648245    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.703740    6.032137   20.676873    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.372059    1.926919   26.175193    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.597660    4.931037    5.197367    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.946544    3.346949   22.661982    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.430494    2.719914    8.241336    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.229997    5.964461    8.183205    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.999344   -0.183480   22.610663    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.623285    3.161757   22.727519    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.840523    2.683410    8.219899    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.637020    6.021701    8.176478    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.270509    0.078304   22.709495    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.517833    3.866414   26.688159    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.426431    0.679989    5.443750    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:23:47 -4527.485754  -2.32
iter:   2 03:24:43 -4527.677100  -3.10  -2.64
iter:   3 03:25:38 -4527.281914  -3.72  -2.33
iter:   4 03:26:31 -4527.260480  -4.49  -2.81
iter:   5 03:27:19 -4527.159990c -4.10  -2.87
iter:   6 03:28:08 -4527.154313c -4.66  -3.10
iter:   7 03:28:57 -4527.152504c -4.89  -3.22
iter:   8 03:29:46 -4527.183389c -4.91  -3.25
iter:   9 03:30:36 -4527.164923c -5.82  -3.39
iter:  10 03:31:27 -4527.156177c -5.73  -3.56
iter:  11 03:32:19 -4527.167113c -5.54  -3.52
iter:  12 03:33:11 -4527.163260c -6.01  -3.71
iter:  13 03:34:03 -4527.161726c -6.29  -3.96
iter:  14 03:35:02 -4527.164010c -6.56  -4.05c
iter:  15 03:35:57 -4527.164880c -6.95  -4.27c
iter:  16 03:36:47 -4527.164594c -6.66  -4.28c
iter:  17 03:37:39 -4527.164087c -7.33  -4.52c
iter:  18 03:38:28 -4527.163967c -7.84c -4.69c

Converged after 18 iterations.

Dipole moment: (-5.880452, 7.720513, 0.570105) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +501.737023
Potential:     -534.913447
External:        +0.000000
XC:            -4492.918301
Entropy (-ST):   -0.614205
Local:           -0.762139
--------------------------
Free energy:   -4527.471069
Extrapolated:  -4527.163967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.53349    1.39598
  0   338      0.67403    0.72355
  0   339      0.73920    0.45609
  0   340      0.83176    0.20960

  1   337      0.34677    1.87463
  1   338      0.39602    1.80271
  1   339      0.40914    1.77813
  1   340      0.50640    1.50374


Fermi level: 0.61726

No gap

Forces in eV/Ang:
  0 Cu   -0.01501    0.03370    0.01764
  1 Cu   -0.00599   -0.01210   -0.05758
  2 Cu    0.00669   -0.04746    0.01551
  3 Cu   -0.03494   -0.02939   -0.01890
  4 Cu   -0.01375    0.04732    0.03671
  5 Cu   -0.02202   -0.00376    0.05883
  6 Cu    0.02394   -0.01208   -0.00350
  7 Cu    0.02502   -0.00694    0.04747
  8 Cu   -0.00643    0.01790    0.00092
  9 Cu    0.01630    0.02215    0.04636
 10 Cu   -0.02316   -0.00455   -0.03573
 11 Cu    0.01174   -0.00234    0.00964
 12 Cu   -0.01122   -0.00190   -0.00904
 13 Cu   -0.00168    0.00160   -0.03752
 14 Cu   -0.00011    0.00116    0.00437
 15 Cu    0.00649   -0.01913   -0.00483
 16 Cu    0.01006   -0.00916    0.01229
 17 Cu    0.01953    0.04548    0.04654
 18 Cu    0.01182    0.01333   -0.00363
 19 Cu    0.02468    0.02132    0.01562
 20 Cu    0.03060    0.00477   -0.04154
 21 Cu    0.01205    0.01548   -0.02398
 22 Cu    0.02203   -0.03370    0.04659
 23 Cu   -0.01103    0.01377   -0.01965
 24 Cu   -0.10610   -0.00974   -0.01757
 25 Cu    0.06289    0.04430    0.01355
 26 Cu    0.02060   -0.02856    0.05438
 27 Cu    0.00840   -0.01168    0.00739
 28 Cu    0.01861    0.00436    0.01165
 29 Cu   -0.00188   -0.01854   -0.01278
 30 Cu   -0.00106    0.06103   -0.01015
 31 Cu   -0.00261   -0.01972    0.02753
 32 Cu   -0.00724   -0.03946    0.01967
 33 Cu    0.02360   -0.02104   -0.01263
 34 Cu    0.00637    0.04372    0.01037
 35 Cu   -0.03678   -0.00769   -0.03773
 36 Cu    0.08918    0.04265   -0.14669
 37 Cu   -0.02309   -0.00897   -0.02120
 38 Cu   -0.00677    0.00548    0.01522
 39 Cu   -0.00153    0.04001    0.00884
 40 Cu    0.02382    0.00408   -0.01525
 41 Cu    0.00074    0.01572    0.02440
 42 Cu   -0.02038   -0.00308    0.01493
 43 Cu   -0.01498    0.00327   -0.01767
 44 Cu   -0.01227   -0.00837    0.00082
 45 Cu    0.03039    0.00790   -0.01447
 46 Cu    0.00597   -0.00106    0.02672
 47 Cu    0.02400    0.02586   -0.03755
 48 Cu   -0.04958   -0.01972    0.02158
 49 Cu   -0.00257   -0.02067    0.04286
 50 Cu   -0.02598    0.00864   -0.01365
 51 Cu    0.01859   -0.02771    0.02698
 52 Cu    0.00889    0.01784   -0.01698
 53 Cu   -0.02040    0.01995    0.01846
 54 Cl    0.01155   -0.03013   -0.05486
 55 Cl    0.04668   -0.01388   -0.01804
 56 Cl    0.05956    0.03675    0.01682
 57 Cl    0.05092   -0.05926   -0.03624
 58 Cl    0.05304   -0.00823    0.01687
 59 Cl   -0.06628    0.02759    0.03517
 60 Cl    0.08663   -0.06811    0.02859
 61 Cl   -0.05079   -0.00784    0.00659
 62 Cl   -0.16846    0.01891   -0.00640
 63 Cl   -0.15082    0.01349    0.00359
 64 Cl   -0.00110    0.03320   -0.03859
 65 Cl    0.05166   -0.07989    0.02233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.897383    0.060861   10.213861    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.313766    2.281489   10.283769    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.288792    0.162015   10.141698    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.638509    2.398124   10.022525    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.903403    3.129478   12.216220    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.605443    0.856280   12.205649    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.541297    3.125244   12.253695    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.217830    0.820713   12.275142    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510554    1.582858   14.385134    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.834914    3.830080   14.345641    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891517    1.589385   14.406068    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.192451    3.854025   14.323120    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.874036    0.050111   16.515633    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.181060    2.321738   16.529842    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.265346    0.051044   16.489982    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.563783    2.339160   16.529467    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.845944    3.059517   18.671443    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.552733    0.801458   18.697416    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.491030    3.066200   18.638831    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.151824    0.794321   18.664161    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.492614    1.507307   20.740527    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.766594    3.789603   20.721591    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.889244    1.596016   20.886308    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.213090    3.827377   20.681623    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.681961    2.794182    5.392600    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.973912    4.589166   10.061203    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.231088    5.398154   12.168293    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.839832    5.345927   12.215962    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.139853    6.100313   14.350588    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.522634    6.109328   14.353650    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.493349    4.553174   16.457549    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874588    4.597990   16.489551    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.189938    5.351561   18.615252    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.779641    5.315072   18.624585    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.139365    6.047927   20.732113    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.487030    6.083515   20.785485    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.362273   -0.299048    7.389136    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.825609    2.422184   10.229547    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.193306    3.142074   12.217465    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817394    0.850633   12.221466    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129964    1.574692   14.375367    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.441546    3.840587   14.366127    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.496927    0.054542   16.502264    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.811705    2.318084   16.514607    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120303    3.026687   18.676747    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.771498    0.802884   18.646047    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.098573    1.536184   20.884400    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.438962    3.809920   20.851294    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.177946    4.644796    9.999788    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.461644    5.397904   12.108080    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.740496    6.115227   14.325189    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.108380    4.595577   16.499988    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.406800    5.303820   18.669303    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.732595    6.038600   20.704991    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.390529    1.947929   25.977159    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.538474    4.947782    5.359721    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.015257    3.421424   22.661130    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.391733    2.642938    8.287969    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.217080    5.891974    8.186991    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.910181   -0.197479   22.617685    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.802851    3.163367   22.759907    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.802467    2.588899    8.193703    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.551038    5.952428    8.189114    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.161705    0.167432   22.747776    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.511988    3.887796   26.508905    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.401381    0.654441    5.318209    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:39:46 -4528.554538  -1.53
iter:   2 03:40:35 -4528.417996  -2.44  -2.29
iter:   3 03:41:24 -4527.527997  -3.08  -2.19
iter:   4 03:42:18 -4527.327283  -3.87  -2.51
iter:   5 03:43:07 -4527.302984c -3.59  -2.58
iter:   6 03:43:56 -4527.209421c -4.05  -2.52
iter:   7 03:44:45 -4527.285309c -3.74  -2.73
iter:   8 03:45:27 -4527.202859c -4.25  -2.86
iter:   9 03:46:08 -4527.180245c -4.77  -3.01
iter:  10 03:46:49 -4527.191192c -4.88  -3.05
iter:  11 03:47:39 -4527.182457c -4.29  -3.10
iter:  12 03:48:34 -4527.170881c -5.02  -3.34
iter:  13 03:49:23 -4527.179746c -5.36  -3.52
iter:  14 03:50:13 -4527.176086c -5.43  -3.55
iter:  15 03:51:05 -4527.172819c -5.44  -3.73
iter:  16 03:51:55 -4527.174914c -6.42  -3.86
iter:  17 03:52:53 -4527.173593c -5.87  -3.96
iter:  18 03:53:44 -4527.176571c -6.54  -3.96
iter:  19 03:54:33 -4527.175273c -6.58  -4.15c
iter:  20 03:55:24 -4527.175513c -7.31  -4.42c
iter:  21 03:56:20 -4527.175614c -7.11  -4.47c
iter:  22 03:57:14 -4527.175559c -7.60c -4.61c

Converged after 22 iterations.

Dipole moment: (-9.171104, 1.868011, 0.477386) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +500.991428
Potential:     -534.348158
External:        +0.000000
XC:            -4492.748383
Entropy (-ST):   -0.613128
Local:           -0.763881
--------------------------
Free energy:   -4527.482123
Extrapolated:  -4527.175559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.55286    1.36360
  0   338      0.69737    0.67114
  0   339      0.75082    0.45672
  0   340      0.83697    0.22230

  1   337      0.35647    1.87708
  1   338      0.39256    1.82824
  1   339      0.42591    1.76813
  1   340      0.51989    1.49743


Fermi level: 0.62906

No gap

Forces in eV/Ang:
  0 Cu    0.01773    0.05009   -0.07657
  1 Cu    0.05965   -0.00713   -0.10710
  2 Cu   -0.06964   -0.09257   -0.01150
  3 Cu   -0.03483   -0.11473    0.01557
  4 Cu    0.00818    0.03831    0.00237
  5 Cu   -0.03867    0.02996    0.09862
  6 Cu   -0.02288   -0.03701    0.06431
  7 Cu    0.05442    0.00316    0.08198
  8 Cu   -0.00579   -0.01758    0.06072
  9 Cu    0.00197    0.06305    0.08251
 10 Cu   -0.03794   -0.00260   -0.12052
 11 Cu    0.04529    0.01268    0.10148
 12 Cu   -0.03596    0.00267   -0.00210
 13 Cu    0.00640    0.02660   -0.03321
 14 Cu    0.01103    0.00784    0.04813
 15 Cu    0.01764   -0.07542   -0.01738
 16 Cu    0.02822   -0.01883   -0.00762
 17 Cu    0.00946    0.05203    0.03762
 18 Cu    0.01851   -0.03162   -0.05871
 19 Cu    0.03200    0.02434   -0.03303
 20 Cu    0.02058    0.07420    0.10089
 21 Cu   -0.00825    0.04319    0.03713
 22 Cu    0.03624   -0.09456    0.03821
 23 Cu    0.04756    0.08305   -0.09536
 24 Cu   -0.20430    0.53083    0.00454
 25 Cu    0.08226    0.12883   -0.06547
 26 Cu    0.03220   -0.08016    0.10130
 27 Cu    0.01902   -0.01623    0.00337
 28 Cu    0.02030    0.00196    0.02737
 29 Cu   -0.01160   -0.01364   -0.03008
 30 Cu   -0.02184    0.11474    0.06575
 31 Cu    0.01888   -0.03579    0.03684
 32 Cu    0.03465   -0.09559    0.03307
 33 Cu    0.00454   -0.03057   -0.01021
 34 Cu    0.00802    0.06124    0.06276
 35 Cu   -0.07411   -0.09536   -0.09371
 36 Cu    0.05094    0.04517   -0.10728
 37 Cu   -0.06427   -0.04610   -0.12997
 38 Cu   -0.05831   -0.01797   -0.05233
 39 Cu   -0.05382    0.07349    0.03037
 40 Cu    0.06775    0.04304   -0.06465
 41 Cu   -0.00241    0.02755   -0.00701
 42 Cu   -0.01373   -0.02833    0.04413
 43 Cu   -0.01854    0.00880   -0.02230
 44 Cu   -0.06286    0.06328   -0.00067
 45 Cu    0.12041    0.01392   -0.04152
 46 Cu   -0.03349   -0.00199    0.02204
 47 Cu    0.03737    0.00297   -0.12428
 48 Cu   -0.08890    0.04743    0.07669
 49 Cu    0.00303   -0.04667    0.02432
 50 Cu   -0.01677   -0.00849   -0.00867
 51 Cu    0.02743   -0.06186    0.05638
 52 Cu   -0.00629    0.02651   -0.06176
 53 Cu   -0.07693    0.06145    0.04588
 54 Cl    0.02969    0.02443   -0.00668
 55 Cl    0.10784   -0.53122   -0.11098
 56 Cl    0.07621   -0.02950    0.04659
 57 Cl    0.08192   -0.06788   -0.14081
 58 Cl    0.18481    0.03105    0.11961
 59 Cl    0.00860    0.13190    0.03955
 60 Cl    0.03519   -0.14700    0.04749
 61 Cl   -0.05382    0.01008    0.08992
 62 Cl   -0.21127    0.02732    0.08662
 63 Cl   -0.20264    0.01302   -0.13640
 64 Cl   -0.00339   -0.03866   -0.06675
 65 Cl    0.07426   -0.11465    0.02505

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.897506    0.073421   10.212140    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.311969    2.290678   10.269569    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.281998    0.158168   10.157567    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.639990    2.395124   10.021839    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.901759    3.130270   12.204659    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.601509    0.859166   12.208537    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.534807    3.119831   12.256727    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.219270    0.824013   12.269354    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510895    1.577118   14.390303    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.831513    3.833757   14.345868    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892318    1.590214   14.394342    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.194474    3.851917   14.330558    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.874841    0.048146   16.511071    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.183221    2.320112   16.525704    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266338    0.049278   16.489870    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.565437    2.331747   16.521363    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.846444    3.053377   18.663675    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.552771    0.798012   18.693863    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.492412    3.058245   18.634784    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.156439    0.790393   18.654754    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.487609    1.512270   20.743300    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.761646    3.791236   20.724931    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.886740    1.583551   20.870316    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.213720    3.825165   20.677224    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.660849    2.810218    5.397125    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.970907    4.600817   10.037471    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.227106    5.388837   12.173226    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.836564    5.347467   12.212125    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.140073    6.100059   14.346505    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520788    6.110831   14.351360    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.493989    4.556715   16.463621    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.875886    4.592097   16.486708    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.193084    5.342796   18.613646    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.777156    5.313801   18.626087    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.141439    6.044306   20.725643    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.482015    6.075528   20.793634    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.383044   -0.289915    7.456123    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.813979    2.411503   10.219215    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.182561    3.141212   12.205112    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.809956    0.851408   12.225455    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130885    1.579762   14.368872    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440522    3.841755   14.354472    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.499169    0.048138   16.502002    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.812216    2.316740   16.511360    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.117764    3.031107   18.672758    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.779997    0.800531   18.641010    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.090322    1.532713   20.873792    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.434559    3.798854   20.848128    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.168186    4.651749    9.999275    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.460798    5.395638   12.097793    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741299    6.112345   14.324903    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.109635    4.590015   16.497472    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.406470    5.299844   18.660324    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.720292    6.035844   20.693002    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.382654    1.938971   26.061595    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.563709    4.940642    5.290498    ( 0.0000,  0.0000,  0.0000)
  56 Cl     7.985960    3.389670   22.661493    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.408260    2.675758    8.268086    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.222587    5.922880    8.185377    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.948198   -0.191510   22.614691    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.726289    3.162680   22.746098    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.818693    2.629196    8.204872    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.587698    5.981964    8.183727    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.208096    0.129431   22.731454    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.514480    3.878680   26.585333    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.412062    0.665334    5.371736    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:58:35 -4528.161967  -2.29
iter:   2 03:59:32 -4532.237096  -2.06  -2.18
iter:   3 04:00:23 -4528.879011  -2.48  -2.06
iter:   4 04:01:17 -4528.146538  -3.20  -2.32
iter:   5 04:02:11 -4527.678070  -3.57  -2.63
iter:   6 04:03:14 -4527.286012  -3.44  -2.78
iter:   7 04:04:08 -4527.189905  -3.84  -2.95
iter:   8 04:05:09 -4527.195075c -4.92  -3.11
iter:   9 04:05:59 -4527.331230c -4.24  -3.18
iter:  10 04:06:54 -4527.177542c -4.11  -2.98
iter:  11 04:07:52 -4527.243166c -4.56  -3.08
iter:  12 04:08:42 -4527.186717c -5.07  -3.17
iter:  13 04:09:34 -4527.191440c -5.94  -3.59
iter:  14 04:10:24 -4527.187031c -5.22  -3.58
iter:  15 04:11:13 -4527.185928c -6.31  -3.82
iter:  16 04:12:03 -4527.192182c -6.15  -3.85
iter:  17 04:12:53 -4527.189761c -7.13  -3.94
iter:  18 04:13:42 -4527.186745c -6.38  -4.07c
iter:  19 04:14:32 -4527.188910c -7.03  -4.15c
iter:  20 04:15:22 -4527.188209c -7.22  -4.36c
iter:  21 04:16:11 -4527.188212c -7.30  -4.50c
iter:  22 04:17:00 -4527.187981c -8.03c -4.60c

Converged after 22 iterations.

Dipole moment: (-8.164329, 4.000693, 0.520544) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +501.269858
Potential:     -534.569607
External:        +0.000000
XC:            -4492.823358
Entropy (-ST):   -0.614864
Local:           -0.757444
--------------------------
Free energy:   -4527.495414
Extrapolated:  -4527.187981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.54457    1.37745
  0   338      0.68651    0.69716
  0   339      0.74538    0.45800
  0   340      0.83463    0.21693

  1   337      0.35215    1.87620
  1   338      0.39603    1.81434
  1   339      0.41960    1.77066
  1   340      0.51357    1.50206


Fermi level: 0.62398

No gap

Forces in eV/Ang:
  0 Cu    0.00601    0.04533   -0.03615
  1 Cu    0.03669   -0.01233   -0.08653
  2 Cu   -0.03721   -0.07107    0.00453
  3 Cu   -0.03251   -0.07677   -0.00079
  4 Cu    0.00111    0.04307    0.01366
  5 Cu   -0.03280    0.01427    0.08240
  6 Cu   -0.00423   -0.02980    0.03288
  7 Cu    0.04409    0.00069    0.06374
  8 Cu   -0.00566   -0.00265    0.03508
  9 Cu    0.00610    0.04474    0.06663
 10 Cu   -0.03038   -0.00355   -0.08689
 11 Cu    0.03123    0.00459    0.06299
 12 Cu   -0.02532    0.00060   -0.00561
 13 Cu    0.00488    0.01678   -0.03680
 14 Cu    0.00547    0.00433    0.02861
 15 Cu    0.01355   -0.05241   -0.01320
 16 Cu    0.02080   -0.01483   -0.00066
 17 Cu    0.01349    0.04868    0.04178
 18 Cu    0.01711   -0.01323   -0.03678
 19 Cu    0.03068    0.02258   -0.01484
 20 Cu    0.02497    0.04545    0.03418
 21 Cu    0.00067    0.03194    0.00999
 22 Cu    0.02942   -0.06887    0.04232
 23 Cu    0.02591    0.05690   -0.07291
 24 Cu   -0.15542    0.30321   -0.02174
 25 Cu    0.07391    0.09047   -0.03082
 26 Cu    0.02576   -0.05840    0.07915
 27 Cu    0.01325   -0.01262    0.00175
 28 Cu    0.01965    0.00513    0.01978
 29 Cu   -0.00882   -0.01542   -0.02370
 30 Cu   -0.01445    0.09209    0.03318
 31 Cu    0.01164   -0.02905    0.03196
 32 Cu    0.01851   -0.07327    0.02629
 33 Cu    0.01156   -0.02783   -0.01265
 34 Cu    0.00646    0.05431    0.04119
 35 Cu   -0.05669   -0.05790   -0.06822
 36 Cu    0.06739    0.04140   -0.12748
 37 Cu   -0.05366   -0.02988   -0.07992
 38 Cu   -0.03777   -0.00981   -0.02709
 39 Cu   -0.03370    0.05852    0.01977
 40 Cu    0.04800    0.02482   -0.04579
 41 Cu   -0.00014    0.02209    0.00558
 42 Cu   -0.01574   -0.01713    0.03136
 43 Cu   -0.01939    0.00621   -0.02192
 44 Cu   -0.04313    0.03342   -0.00189
 45 Cu    0.08216    0.01264   -0.03042
 46 Cu   -0.01660   -0.00173    0.02463
 47 Cu    0.02823    0.01114   -0.08356
 48 Cu   -0.07370    0.01465    0.05002
 49 Cu    0.00179   -0.03311    0.02942
 50 Cu   -0.01919    0.00056   -0.01191
 51 Cu    0.02338   -0.04747    0.04469
 52 Cu   -0.00002    0.02352   -0.04368
 53 Cu   -0.05235    0.04127    0.02894
 54 Cl    0.01970   -0.00915   -0.04490
 55 Cl    0.07511   -0.30011   -0.07145
 56 Cl    0.07813   -0.00263    0.03571
 57 Cl    0.07327   -0.06378   -0.09735
 58 Cl    0.12906    0.01046    0.07034
 59 Cl   -0.03067    0.08673    0.03815
 60 Cl    0.04997   -0.11351    0.05888
 61 Cl   -0.05729    0.01127    0.05515
 62 Cl   -0.18866    0.02483    0.03580
 63 Cl   -0.17796    0.00958   -0.06389
 64 Cl   -0.00139   -0.00134   -0.06619
 65 Cl    0.06142   -0.10938    0.02975

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895010    0.065605   10.215169    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.316604    2.279786   10.271754    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.286423    0.152623   10.146550    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.635239    2.387391   10.024748    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.906693    3.132122   12.216710    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.601075    0.857876   12.216654    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.542211    3.121330   12.250116    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.221391    0.819348   12.279639    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509614    1.581092   14.383476    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.834035    3.833990   14.349220    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889578    1.589010   14.399000    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.198058    3.854653   14.327533    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.870513    0.049809   16.515896    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.182202    2.323818   16.522008    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.265884    0.051360   16.493507    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.564199    2.334287   16.531374    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.849644    3.058403   18.671109    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.553710    0.809196   18.704221    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.492688    3.064329   18.635827    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.156537    0.795688   18.658212    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.496728    1.512848   20.743586    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.769140    3.792066   20.726767    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.893990    1.590927   20.889919    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.212056    3.832233   20.676646    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.656113    2.806037    5.421110    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.978421    4.597404   10.058460    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.234747    5.391295   12.175488    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.839306    5.344078   12.216391    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.141775    6.098501   14.349555    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.521874    6.109095   14.352629    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.492219    4.563432   16.460480    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.876030    4.594892   16.492114    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.192543    5.343521   18.618721    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.782113    5.311579   18.624573    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.142158    6.057190   20.735930    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.481145    6.078017   20.770733    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.369432   -0.284789    7.384506    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.822878    2.415092   10.219135    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.189094    3.140198   12.212580    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.812782    0.855760   12.221572    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.134592    1.577664   14.371008    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.442223    3.840252   14.366605    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.494839    0.051900   16.498406    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.808425    2.318676   16.507187    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.113307    3.031831   18.677323    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.778419    0.804033   18.639078    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.098825    1.538208   20.886765    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.441564    3.813808   20.842130    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.170452    4.645252   10.005654    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.461784    5.390791   12.112749    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.740037    6.113601   14.321373    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.109456    4.590473   16.502461    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.408826    5.307524   18.662584    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.727194    6.046346   20.708097    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.392257    1.945145   25.974226    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.552313    4.929255    5.341241    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.022236    3.416859   22.670190    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.396539    2.639851    8.272149    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.233613    5.899568    8.198095    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.903229   -0.192513   22.616803    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.808509    3.151345   22.767602    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.794486    2.596062    8.195831    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.538502    5.956942    8.194543    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.143526    0.169950   22.741301    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.511841    3.885941   26.506071    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.404079    0.645541    5.323202    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:18:19 -4527.447814  -2.27
iter:   2 04:19:08 -4527.472973  -3.28  -2.67
iter:   3 04:19:57 -4527.268265c -4.10  -2.44
iter:   4 04:20:45 -4527.241249c -4.43  -2.87
iter:   5 04:21:35 -4527.272261c -4.02  -2.93
iter:   6 04:22:31 -4527.243646c -4.11  -2.77
iter:   7 04:23:26 -4527.262502c -4.77  -3.25
iter:   8 04:24:15 -4527.260608c -4.91  -3.25
iter:   9 04:25:02 -4527.232919c -5.11  -3.34
iter:  10 04:25:51 -4527.234202c -6.01  -3.69
iter:  11 04:26:39 -4527.239652c -5.73  -3.74
iter:  12 04:27:33 -4527.233245c -6.14  -3.74
iter:  13 04:28:22 -4527.240207c -5.67  -3.79
iter:  14 04:29:11 -4527.241103c -6.13  -3.90
iter:  15 04:30:00 -4527.237738c -6.19  -3.84
iter:  16 04:30:47 -4527.236530c -6.65  -4.21c
iter:  17 04:31:36 -4527.235409c -6.91  -4.42c
iter:  18 04:32:29 -4527.236881c -6.80  -4.39c
iter:  19 04:33:30 -4527.236271c -7.76c -4.64c

Converged after 19 iterations.

Dipole moment: (-8.821479, 1.811638, 0.478748) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +500.628196
Potential:     -534.075913
External:        +0.000000
XC:            -4492.716729
Entropy (-ST):   -0.614243
Local:           -0.764703
--------------------------
Free energy:   -4527.543393
Extrapolated:  -4527.236271

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.55124    1.35315
  0   338      0.69348    0.67060
  0   339      0.74502    0.46304
  0   340      0.83201    0.22416

  1   337      0.35346    1.87591
  1   338      0.38846    1.82837
  1   339      0.42243    1.76703
  1   340      0.51436    1.50308


Fermi level: 0.62505

No gap

Forces in eV/Ang:
  0 Cu    0.00266    0.06177   -0.01967
  1 Cu    0.01774    0.00037   -0.07167
  2 Cu   -0.04189   -0.05740    0.02856
  3 Cu    0.00012   -0.05625    0.00045
  4 Cu    0.00432    0.01003   -0.03324
  5 Cu   -0.01663    0.00894    0.02513
  6 Cu   -0.02827   -0.02811    0.05750
  7 Cu    0.02648    0.01601    0.01970
  8 Cu    0.00795   -0.01105    0.06256
  9 Cu    0.00379    0.03899    0.05817
 10 Cu   -0.01538    0.00129   -0.07947
 11 Cu    0.02349   -0.00087    0.08392
 12 Cu   -0.01008    0.01049   -0.00428
 13 Cu    0.00218    0.01643   -0.01153
 14 Cu   -0.00583    0.00967    0.02788
 15 Cu    0.01325   -0.05952   -0.02085
 16 Cu    0.00458   -0.02386   -0.01770
 17 Cu    0.01541    0.02251    0.00736
 18 Cu    0.01942   -0.03470   -0.04865
 19 Cu    0.02542    0.02132   -0.01124
 20 Cu    0.00782    0.08099    0.08133
 21 Cu   -0.00036    0.04866    0.05747
 22 Cu    0.02312   -0.05070    0.04039
 23 Cu    0.02728    0.02351    0.02759
 24 Cu   -0.17009    0.08383   -0.03751
 25 Cu    0.04138    0.04113   -0.02572
 26 Cu    0.01212   -0.04872    0.07287
 27 Cu    0.01975   -0.00028    0.00034
 28 Cu    0.00574    0.00653    0.04133
 29 Cu   -0.00706   -0.00383   -0.01201
 30 Cu   -0.01202    0.06893    0.06183
 31 Cu    0.01397   -0.02167    0.02098
 32 Cu    0.01490   -0.03755    0.00541
 33 Cu    0.00880    0.00468   -0.00458
 34 Cu   -0.01160    0.02622    0.04044
 35 Cu   -0.02439   -0.06166   -0.02719
 36 Cu    0.02082    0.03610   -0.08921
 37 Cu   -0.07411   -0.04705   -0.06079
 38 Cu   -0.04516   -0.01276   -0.04168
 39 Cu   -0.03182    0.02820    0.01905
 40 Cu    0.02584    0.03009   -0.03250
 41 Cu    0.00263    0.02286   -0.00667
 42 Cu   -0.00256   -0.01913    0.04447
 43 Cu   -0.00906    0.00578   -0.00479
 44 Cu   -0.02122    0.04321   -0.01201
 45 Cu    0.09568    0.00654   -0.01355
 46 Cu   -0.01526    0.01203    0.02303
 47 Cu    0.00829   -0.01643   -0.08142
 48 Cu   -0.05714    0.01379    0.08890
 49 Cu    0.00982   -0.02027    0.00698
 50 Cu   -0.00370    0.00589    0.01549
 51 Cu    0.02250   -0.04222    0.03952
 52 Cu   -0.00457    0.02366   -0.02113
 53 Cu   -0.06493    0.01294   -0.03379
 54 Cl    0.03123    0.03533    0.00629
 55 Cl    0.07083   -0.21580   -0.07188
 56 Cl    0.07795   -0.01209   -0.02328
 57 Cl    0.06168   -0.05723   -0.08768
 58 Cl    0.13685    0.01317    0.06788
 59 Cl   -0.01023    0.09505    0.01440
 60 Cl    0.06104   -0.11113   -0.07325
 61 Cl   -0.01447    0.00676    0.02940
 62 Cl   -0.13823    0.01560    0.04875
 63 Cl   -0.19755    0.03615   -0.05865
 64 Cl   -0.00489   -0.04500   -0.05975
 65 Cl    0.08073    0.06750   -0.02401

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.889343    0.047863   10.222045    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.327122    2.255063   10.276713    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.296466    0.140039   10.121544    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.624453    2.369837   10.031353    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.917891    3.136325   12.244063    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.600090    0.854949   12.235078    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.559015    3.124733   12.235109    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.226206    0.808758   12.302986    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.506706    1.590112   14.367982    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.839762    3.834519   14.356829    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.883358    1.586276   14.409575    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206192    3.860862   14.320667    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.860690    0.053582   16.526848    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.179889    2.332230   16.513619    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.264854    0.056085   16.501763    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.561387    2.340052   16.554098    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.856908    3.069810   18.687983    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.555840    0.834582   18.727733    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.493314    3.078138   18.638195    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.156760    0.807707   18.666061    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.517427    1.514161   20.744236    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.786150    3.793951   20.730936    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.910447    1.607667   20.934413    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.208278    3.848278   20.675334    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.645365    2.796547    5.475551    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.995476    4.589657   10.106101    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.252089    5.396872   12.180620    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.845531    5.336387   12.226076    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.145638    6.094965   14.356478    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.524341    6.105153   14.355508    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.488201    4.578679   16.453349    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.876357    4.601235   16.504386    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.191314    5.345165   18.630240    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.793363    5.306536   18.621136    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.143792    6.086436   20.759281    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.479169    6.083667   20.718750    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.338534   -0.273151    7.221945    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.843079    2.423240   10.218953    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.203922    3.137896   12.229532    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819195    0.865639   12.212759    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.143007    1.572902   14.375855    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.446085    3.836842   14.394146    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.485010    0.060441   16.490244    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.799821    2.323071   16.497715    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.103192    3.033475   18.687685    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.774837    0.811983   18.634693    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.118128    1.550682   20.916211    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.457464    3.847753   20.828515    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.175596    4.630504   10.020133    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.464022    5.379791   12.146698    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.737174    6.116454   14.313360    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.109049    4.591513   16.513784    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.414172    5.324959   18.667711    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.742860    6.070184   20.742360    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.414056    1.959158   25.775912    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.526446    4.903407    5.456421    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.104576    3.478576   22.689931    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.369934    2.558347    8.281372    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.258639    5.846653    8.226963    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.801157   -0.194787   22.621595    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.995139    3.125616   22.816413    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.739540    2.520853    8.175308    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.426835    5.900145    8.219094    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.996962    0.261924   22.763650    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.505850    3.902422   26.326156    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.385960    0.600614    5.213036    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:34:44 -4527.871185  -1.55
iter:   2 04:35:39 -4527.474045  -2.65  -2.35
iter:   3 04:36:30 -4527.418312  -3.67  -2.38
iter:   4 04:37:20 -4527.511816c -3.50  -2.53
iter:   5 04:38:09 -4527.384249c -3.42  -2.38
iter:   6 04:38:58 -4527.353276c -3.34  -2.66
iter:   7 04:39:47 -4527.283967c -4.10  -2.82
iter:   8 04:40:46 -4527.264096c -3.95  -2.96
iter:   9 04:41:40 -4527.271388c -4.98  -3.14
iter:  10 04:42:37 -4527.245124c -4.40  -3.12
iter:  11 04:43:26 -4527.244947c -4.26  -2.95
iter:  12 04:44:16 -4527.231937c -5.22  -3.28
iter:  13 04:45:05 -4527.233729c -5.13  -3.46
iter:  14 04:45:55 -4527.240763c -5.38  -3.61
iter:  15 04:46:45 -4527.236679c -5.04  -3.61
iter:  16 04:47:38 -4527.236221c -6.04  -3.92
iter:  17 04:48:28 -4527.236247c -6.40  -3.94
iter:  18 04:49:15 -4527.236030c -6.73  -4.07c
iter:  19 04:49:58 -4527.233432c -6.71  -4.13c
iter:  20 04:50:38 -4527.236022c -7.08  -4.12c
iter:  21 04:51:27 -4527.234117c -6.45  -4.24c
iter:  22 04:52:14 -4527.234866c -6.92  -4.28c
iter:  23 04:52:58 -4527.235531c -6.97  -4.47c
iter:  24 04:53:41 -4527.235238c -7.00  -4.58c
iter:  25 04:54:31 -4527.235468c -8.28c -4.81c

Converged after 25 iterations.

Dipole moment: (-7.035826, -0.833345, 0.393655) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +499.953292
Potential:     -533.594555
External:        +0.000000
XC:            -4492.524249
Entropy (-ST):   -0.614474
Local:           -0.762719
--------------------------
Free energy:   -4527.542705
Extrapolated:  -4527.235468

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.56338    1.31862
  0   338      0.71127    0.61207
  0   339      0.74431    0.48131
  0   340      0.82629    0.24501

  1   337      0.35822    1.87544
  1   338      0.37666    1.85208
  1   339      0.43257    1.75487
  1   340      0.51944    1.50037


Fermi level: 0.62940

No gap

Forces in eV/Ang:
  0 Cu    0.00163    0.09569    0.01137
  1 Cu   -0.01703    0.02842   -0.05051
  2 Cu   -0.07663   -0.04180    0.05338
  3 Cu    0.08032   -0.01290    0.00924
  4 Cu    0.01325   -0.06592   -0.13577
  5 Cu    0.02328   -0.00681   -0.09903
  6 Cu   -0.08911   -0.01911    0.11141
  7 Cu   -0.01559    0.04866   -0.08778
  8 Cu    0.04428   -0.02669    0.12728
  9 Cu   -0.00357    0.02838    0.03600
 10 Cu    0.01822    0.01121   -0.06651
 11 Cu    0.01241   -0.00935    0.13971
 12 Cu    0.02538    0.02955   -0.00405
 13 Cu   -0.00327    0.01858    0.04392
 14 Cu   -0.03140    0.01797    0.02149
 15 Cu    0.01383   -0.07534   -0.04444
 16 Cu   -0.03098   -0.04626   -0.06443
 17 Cu    0.01651   -0.02733   -0.08602
 18 Cu    0.02675   -0.08826   -0.07538
 19 Cu    0.01607    0.01526   -0.00287
 20 Cu   -0.03852    0.17009    0.18430
 21 Cu   -0.00744    0.09672    0.15526
 22 Cu    0.01029   -0.01853    0.03631
 23 Cu    0.04775   -0.07382    0.30594
 24 Cu   -0.19391   -0.40739   -0.12972
 25 Cu   -0.04504   -0.05593   -0.03016
 26 Cu   -0.01482   -0.02734    0.06226
 27 Cu    0.03015    0.03206   -0.00061
 28 Cu   -0.03106    0.00657    0.08659
 29 Cu   -0.00298    0.02317    0.00863
 30 Cu   -0.00542    0.01336    0.12371
 31 Cu    0.02100   -0.00498   -0.00506
 32 Cu   -0.00123    0.04060   -0.05842
 33 Cu    0.00407    0.07513    0.01551
 34 Cu   -0.06438   -0.04695    0.03277
 35 Cu    0.05194   -0.07139    0.11396
 36 Cu   -0.05914   -0.08874    0.19202
 37 Cu   -0.12457   -0.08542   -0.02290
 38 Cu   -0.07043   -0.02219   -0.07604
 39 Cu   -0.02775   -0.04364    0.02217
 40 Cu   -0.02688    0.04316   -0.00671
 41 Cu    0.00646    0.02374   -0.04027
 42 Cu    0.02967   -0.02718    0.07849
 43 Cu    0.01583    0.00681    0.03369
 44 Cu    0.02459    0.06663   -0.03432
 45 Cu    0.12528   -0.00569    0.02255
 46 Cu   -0.01400    0.03922    0.02442
 47 Cu   -0.03864   -0.08593   -0.06494
 48 Cu    0.00279    0.02138    0.17759
 49 Cu    0.02749    0.01180   -0.04839
 50 Cu    0.03876    0.02007    0.07884
 51 Cu    0.01933   -0.03057    0.02046
 52 Cu   -0.02235    0.02329    0.01458
 53 Cu   -0.07639   -0.03967   -0.13386
 54 Cl    0.06587    0.12308    0.13688
 55 Cl    0.05381   -0.01750   -0.10306
 56 Cl    0.07100   -0.04731   -0.12718
 57 Cl    0.04648   -0.04726   -0.05611
 58 Cl    0.20228    0.04027    0.02741
 59 Cl    0.02803    0.12659   -0.02893
 60 Cl    0.00301   -0.04997   -0.47835
 61 Cl    0.05020   -0.00243   -0.01795
 62 Cl   -0.08912    0.02793    0.07002
 63 Cl   -0.16866    0.04116   -0.12010
 64 Cl   -0.00206   -0.15583   -0.08432
 65 Cl    0.12251    0.49785   -0.20594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.892151    0.056654   10.218638    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.321910    2.267313   10.274256    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.291490    0.146275   10.133934    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.629797    2.378535   10.028081    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.912342    3.134242   12.230510    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.600578    0.856400   12.225949    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.550688    3.123047   12.242545    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.223820    0.814006   12.291418    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508147    1.585643   14.375659    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.836925    3.834257   14.353059    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.886440    1.587631   14.404335    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202161    3.857785   14.324069    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.865557    0.051712   16.521421    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.181036    2.328062   16.517776    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.265364    0.053744   16.497672    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.562780    2.337195   16.542838    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.853309    3.064158   18.679622    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.554785    0.822003   18.716083    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.493004    3.071295   18.637022    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.156650    0.801752   18.662171    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.507170    1.513510   20.743914    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.777721    3.793017   20.728870    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.902292    1.599372   20.912366    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.210150    3.840328   20.675984    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.650691    2.801249    5.448575    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.987025    4.593495   10.082495    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.243496    5.394109   12.178077    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.842446    5.340198   12.221277    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.143724    6.096717   14.353047    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.523119    6.107106   14.354082    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.490192    4.571124   16.456882    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.876195    4.598092   16.498305    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.191923    5.344350   18.624533    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.787789    5.309035   18.622839    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.142983    6.071944   20.747711    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.480148    6.080868   20.744507    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.353844   -0.278917    7.302493    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.833070    2.419203   10.219043    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.196575    3.139037   12.221132    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816017    0.860744   12.217126    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.138838    1.575262   14.373453    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.444171    3.838532   14.380499    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.489880    0.056209   16.494288    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.804085    2.320893   16.502408    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.108204    3.032661   18.682550    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.776612    0.808044   18.636866    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.108564    1.544501   20.901620    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.449585    3.830933   20.835261    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.173047    4.637812   10.012958    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.462913    5.385242   12.129877    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.738593    6.115040   14.317331    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.109250    4.590998   16.508174    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.411523    5.316320   18.665170    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.735097    6.058373   20.725382    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.403254    1.952214   25.874177    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.539263    4.916214    5.399350    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.063777    3.447996   22.680149    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.383116    2.598732    8.276802    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.246239    5.872872    8.212659    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.851734   -0.193660   22.619221    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.902664    3.138365   22.792227    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.766766    2.558119    8.185477    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.482166    5.928288    8.206929    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.069584    0.216351   22.752576    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.508819    3.894256   26.415304    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.394938    0.622875    5.267623    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:55:56 -4527.508756  -2.15
iter:   2 04:56:44 -4528.506961  -2.62  -2.42
iter:   3 04:57:35 -4527.734885  -3.30  -2.42
iter:   4 04:58:25 -4527.587773  -3.79  -2.61
iter:   5 04:59:18 -4527.408380c -4.18  -2.71
iter:   6 05:00:11 -4527.322101c -3.62  -2.81
iter:   7 05:01:09 -4527.254665c -4.83  -2.63
iter:   8 05:02:03 -4527.248919c -4.53  -2.95
iter:   9 05:02:52 -4527.249631c -4.50  -3.01
iter:  10 05:03:42 -4527.275780c -4.44  -2.98
iter:  11 05:04:31 -4527.284980c -5.29  -3.33
iter:  12 05:05:23 -4527.265296c -5.67  -3.29
iter:  13 05:06:14 -4527.250084c -5.22  -3.44
iter:  14 05:07:04 -4527.254453c -5.93  -3.56
iter:  15 05:07:53 -4527.259443c -6.38  -3.77
iter:  16 05:08:43 -4527.257028c -6.02  -3.95
iter:  17 05:09:32 -4527.259211c -6.69  -4.18c
iter:  18 05:10:22 -4527.257717c -6.78  -4.24c
iter:  19 05:11:11 -4527.257756c -6.88  -4.45c
iter:  20 05:12:04 -4527.256787c -7.41c -4.48c

Converged after 20 iterations.

Dipole moment: (-8.430069, 0.087908, 0.440855) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +500.184760
Potential:     -533.757183
External:        +0.000000
XC:            -4492.614204
Entropy (-ST):   -0.617318
Local:           -0.761501
--------------------------
Free energy:   -4527.565446
Extrapolated:  -4527.256787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.55779    1.33422
  0   338      0.70138    0.64567
  0   339      0.74377    0.47565
  0   340      0.82817    0.23660

  1   337      0.35590    1.87571
  1   338      0.38331    1.83965
  1   339      0.43091    1.75392
  1   340      0.51609    1.50507


Fermi level: 0.62730

No gap

Forces in eV/Ang:
  0 Cu    0.00237    0.08182   -0.00228
  1 Cu   -0.00022    0.01417   -0.05981
  2 Cu   -0.05617   -0.04672    0.04636
  3 Cu    0.04164   -0.03224    0.00310
  4 Cu    0.00942   -0.02865   -0.08987
  5 Cu    0.00307    0.00026   -0.03880
  6 Cu   -0.06058   -0.02439    0.08460
  7 Cu    0.00553    0.03356   -0.03577
  8 Cu    0.02641   -0.02020    0.09279
  9 Cu   -0.00007    0.03290    0.04554
 10 Cu    0.00214    0.00687   -0.07538
 11 Cu    0.01688   -0.00618    0.10981
 12 Cu    0.00801    0.02037   -0.00643
 13 Cu    0.00002    0.01680    0.01413
 14 Cu   -0.01895    0.01369    0.02099
 15 Cu    0.01382   -0.06812   -0.03755
 16 Cu   -0.01419   -0.03624   -0.04110
 17 Cu    0.01584   -0.00587   -0.03909
 18 Cu    0.02467   -0.06366   -0.06241
 19 Cu    0.02166    0.01751   -0.00738
 20 Cu   -0.01559    0.12494    0.13113
 21 Cu   -0.00020    0.07316    0.10895
 22 Cu    0.01496   -0.03437    0.03807
 23 Cu    0.03261   -0.02376    0.16231
 24 Cu   -0.18404   -0.16711   -0.08455
 25 Cu   -0.00159   -0.01390   -0.02659
 26 Cu   -0.00252   -0.03870    0.06577
 27 Cu    0.02434    0.01732   -0.00179
 28 Cu   -0.01223    0.00758    0.06179
 29 Cu   -0.00581    0.01049   -0.00342
 30 Cu   -0.00923    0.04084    0.08753
 31 Cu    0.01782   -0.01258    0.00284
 32 Cu    0.00873    0.00299   -0.02283
 33 Cu    0.00680    0.04102    0.00608
 34 Cu   -0.04081   -0.01134    0.03739
 35 Cu    0.01685   -0.06554    0.03914
 36 Cu   -0.02461   -0.01597    0.02614
 37 Cu   -0.10332   -0.06631   -0.03891
 38 Cu   -0.05800   -0.01815   -0.06074
 39 Cu   -0.03072   -0.00861    0.02120
 40 Cu   -0.00131    0.03640   -0.02190
 41 Cu    0.00465    0.02336   -0.02593
 42 Cu    0.01490   -0.02290    0.05936
 43 Cu    0.00318    0.00539    0.01068
 44 Cu    0.00124    0.05445   -0.02364
 45 Cu    0.11000    0.00196    0.00413
 46 Cu   -0.01422    0.02686    0.02437
 47 Cu   -0.01835   -0.05390   -0.07327
 48 Cu   -0.03016    0.01512    0.13234
 49 Cu    0.01926   -0.00318   -0.02153
 50 Cu    0.01778    0.01361    0.04524
 51 Cu    0.02145   -0.03576    0.02738
 52 Cu   -0.01492    0.02419   -0.00061
 53 Cu   -0.07300   -0.01765   -0.09338
 54 Cl    0.04640    0.07056    0.05659
 55 Cl    0.06144   -0.10865   -0.09590
 56 Cl    0.07885   -0.02776   -0.07834
 57 Cl    0.05465   -0.05124   -0.06925
 58 Cl    0.16471    0.02406    0.04093
 59 Cl    0.00355    0.10757   -0.00658
 60 Cl    0.03596   -0.07940   -0.25925
 61 Cl    0.02288    0.00630    0.00396
 62 Cl   -0.10109    0.01690    0.04954
 63 Cl   -0.17930    0.03870   -0.07414
 64 Cl   -0.00220   -0.09370   -0.08084
 65 Cl    0.10099    0.27562   -0.09286

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.887669    0.071699   10.223781    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.318448    2.265875   10.262804    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.285129    0.127966   10.144470    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.628099    2.370243   10.023193    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.912248    3.139962   12.228945    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.597213    0.858664   12.238996    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.551148    3.118753   12.248228    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.229429    0.816150   12.300030    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510046    1.590561   14.384094    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.841151    3.843807   14.368813    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.882573    1.589978   14.392756    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207985    3.858036   14.337945    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.864326    0.055426   16.522168    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.181182    2.331497   16.514316    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.260773    0.056325   16.501922    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.564502    2.326745   16.541383    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.853590    3.060510   18.679569    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.559786    0.829752   18.726057    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.496220    3.071445   18.639171    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.164871    0.809978   18.668900    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.515500    1.530334   20.753123    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.784226    3.804769   20.739560    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.906518    1.587753   20.929152    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.205926    3.841035   20.682683    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.606518    2.783865    5.351261    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.001582    4.600894   10.084809    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.251258    5.383116   12.198537    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.846368    5.339580   12.223184    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.146070    6.099301   14.364104    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.522579    6.105534   14.353968    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.488402    4.590715   16.466638    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.879586    4.594002   16.505908    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.191373    5.338386   18.631108    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.792027    5.310564   18.626856    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.138823    6.081362   20.756052    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.470967    6.070771   20.737318    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.349543   -0.289112    7.226124    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.823115    2.415325   10.218562    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.192572    3.139234   12.221215    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.812707    0.868710   12.221481    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.141377    1.581918   14.371316    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.447224    3.844796   14.386990    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.486282    0.054450   16.503046    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.798586    2.324196   16.502672    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.104341    3.037425   18.682377    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.792311    0.812535   18.635836    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.108416    1.550236   20.912988    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.454134    3.836695   20.818425    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.162125    4.637853   10.032051    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.465436    5.384474   12.137716    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.736549    6.121135   14.319428    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.113457    4.582181   16.520715    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.410978    5.323455   18.661969    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.722341    6.066759   20.721401    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.407571    1.940905   25.889062    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.559437    4.901662    5.372835    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.102816    3.447079   22.684606    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.406608    2.581721    8.258860    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.274906    5.878293    8.230517    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.823435   -0.184777   22.626528    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.947282    3.102092   22.780663    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.753750    2.561186    8.189371    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.449398    5.930625    8.220974    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.999275    0.228556   22.744980    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.506941    3.883940   26.434485    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.411422    0.615630    5.197989    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:13:21 -4528.831010  -2.12
iter:   2 05:14:10 -4530.395880  -2.35  -2.25
iter:   3 05:15:02 -4527.788032  -3.07  -1.97
iter:   4 05:15:58 -4527.567221  -3.59  -2.57
iter:   5 05:16:46 -4527.455132c -4.35  -2.75
iter:   6 05:17:37 -4527.322608c -3.94  -2.87
iter:   7 05:18:26 -4527.322432c -4.90  -3.02
iter:   8 05:19:15 -4527.399379c -4.51  -3.02
iter:   9 05:20:10 -4527.353745c -4.68  -3.05
iter:  10 05:20:58 -4527.330347c -5.05  -3.30
iter:  11 05:21:54 -4527.331002c -5.83  -3.44
iter:  12 05:22:54 -4527.343988c -5.09  -3.47
iter:  13 05:23:44 -4527.331970c -5.88  -3.68
iter:  14 05:24:37 -4527.333772c -6.38  -3.91
iter:  15 05:25:35 -4527.334045c -6.25  -3.99
iter:  16 05:26:28 -4527.335447c -6.98  -4.18c
iter:  17 05:27:18 -4527.334593c -7.37  -4.19c
iter:  18 05:28:07 -4527.334511c -7.78c -4.31c

Converged after 18 iterations.

Dipole moment: (-7.412383, -0.140403, 0.428950) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +500.416089
Potential:     -534.023472
External:        +0.000000
XC:            -4492.664474
Entropy (-ST):   -0.613654
Local:           -0.755827
--------------------------
Free energy:   -4527.641338
Extrapolated:  -4527.334511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.57424    1.32655
  0   338      0.71994    0.62902
  0   339      0.75657    0.48265
  0   340      0.84172    0.23905

  1   337      0.37266    1.87331
  1   338      0.39158    1.84890
  1   339      0.44851    1.74765
  1   340      0.53144    1.50272


Fermi level: 0.64203

No gap

Forces in eV/Ang:
  0 Cu   -0.00408    0.04605    0.02757
  1 Cu   -0.00409    0.03335    0.03295
  2 Cu   -0.01230    0.04007    0.09443
  3 Cu    0.02769    0.01483   -0.01604
  4 Cu    0.01590   -0.05507   -0.09346
  5 Cu    0.00801   -0.02108   -0.12040
  6 Cu   -0.07439   -0.00447    0.07753
  7 Cu   -0.01964    0.03864   -0.07695
  8 Cu    0.02372   -0.03253    0.08224
  9 Cu   -0.01259    0.00671   -0.00590
 10 Cu    0.03283    0.01241   -0.00914
 11 Cu   -0.01159   -0.01054    0.07604
 12 Cu    0.02718    0.01855    0.01121
 13 Cu   -0.00249    0.00733    0.04124
 14 Cu   -0.01159    0.01549    0.01017
 15 Cu    0.00119   -0.03139   -0.02257
 16 Cu   -0.00502   -0.02171   -0.02903
 17 Cu    0.01678   -0.03902   -0.04619
 18 Cu    0.01987   -0.05083   -0.04435
 19 Cu    0.01373    0.00126   -0.00519
 20 Cu   -0.03195    0.08969    0.12128
 21 Cu    0.00561    0.05415    0.09905
 22 Cu   -0.01980    0.02773   -0.01408
 23 Cu    0.03864    0.00423    0.06868
 24 Cu   -0.11441   -0.02858    0.00392
 25 Cu   -0.07667   -0.11403    0.03837
 26 Cu   -0.03547    0.01218    0.01105
 27 Cu    0.01398    0.03916    0.01917
 28 Cu   -0.02674    0.01184    0.04732
 29 Cu    0.00349    0.04094    0.03151
 30 Cu    0.00986   -0.02888    0.09024
 31 Cu   -0.00278    0.00892   -0.01183
 32 Cu    0.00430    0.03437   -0.03221
 33 Cu    0.00061    0.06889    0.00888
 34 Cu   -0.04074   -0.02674    0.02303
 35 Cu    0.02987   -0.01206    0.06967
 36 Cu   -0.04082    0.04863    0.02345
 37 Cu   -0.05773   -0.07247   -0.03002
 38 Cu   -0.03722   -0.01181   -0.04557
 39 Cu   -0.00198   -0.06163    0.02239
 40 Cu   -0.02710    0.02685    0.01425
 41 Cu    0.00502    0.00798   -0.03819
 42 Cu    0.02997   -0.01272    0.04537
 43 Cu    0.02155    0.00349    0.02088
 44 Cu    0.02292    0.04139   -0.01086
 45 Cu    0.05336    0.00227    0.04183
 46 Cu    0.01063    0.01799   -0.00038
 47 Cu   -0.03784   -0.07147   -0.06792
 48 Cu    0.01505   -0.01433    0.12854
 49 Cu    0.02789    0.00488   -0.02625
 50 Cu    0.03437    0.00422    0.07123
 51 Cu    0.00976    0.00065   -0.00751
 52 Cu   -0.00870    0.01751    0.02185
 53 Cu   -0.01649   -0.05088   -0.13087
 54 Cl    0.05111    0.11487    0.07713
 55 Cl    0.02616   -0.13066   -0.06301
 56 Cl    0.05278   -0.01288   -0.10271
 57 Cl   -0.02229    0.00295   -0.05463
 58 Cl    0.17502    0.02088    0.00994
 59 Cl   -0.01004    0.01837   -0.00686
 60 Cl    0.03924   -0.07067   -0.12786
 61 Cl    0.06511   -0.00384    0.02938
 62 Cl   -0.10929    0.03967   -0.05729
 63 Cl   -0.14196    0.07940   -0.01307
 64 Cl   -0.00756   -0.12837   -0.07236
 65 Cl    0.05322    0.10191   -0.16742

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.882551    0.088878   10.229653    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.314494    2.264233   10.249728    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.277865    0.107060   10.156502    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.626160    2.360774   10.017611    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.912140    3.146494   12.227159    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.593372    0.861250   12.253894    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.551674    3.113849   12.254717    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.235833    0.818598   12.309865    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512214    1.596176   14.393726    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.845978    3.854712   14.386804    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.878158    1.592659   14.379534    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.214635    3.858322   14.353789    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.862921    0.059666   16.523020    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.181350    2.335420   16.510365    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.255531    0.059273   16.506775    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.566468    2.314812   16.539722    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.853912    3.056344   18.679508    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.565498    0.838601   18.737447    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.499893    3.071617   18.641626    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.174259    0.819370   18.676583    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.525012    1.549545   20.763639    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.791654    3.818189   20.751766    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.911344    1.574485   20.948320    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.201103    3.841842   20.690332    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.556077    2.764014    5.240139    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.018204    4.609343   10.087450    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.260123    5.370564   12.221899    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.850846    5.338875   12.225361    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.148748    6.102252   14.376729    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.521963    6.103738   14.353839    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.486357    4.613085   16.477778    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.883458    4.589332   16.514590    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.190744    5.331576   18.638616    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.796867    5.312310   18.631444    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.134073    6.092116   20.765577    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.460484    6.059242   20.729108    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.344633   -0.300753    7.138918    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811748    2.410896   10.218012    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.188001    3.139459   12.221309    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.808926    0.877805   12.226455    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.144278    1.589519   14.368875    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.450709    3.851950   14.394402    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.482173    0.052441   16.513047    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.792307    2.327967   16.502974    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.099929    3.042865   18.682178    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810238    0.817663   18.634660    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.108248    1.556784   20.925969    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.459328    3.843274   20.799200    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.149654    4.637901   10.053854    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.468317    5.383598   12.146667    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.734216    6.128094   14.321824    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.118260    4.572113   16.535035    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.410356    5.331602   18.658314    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.707776    6.076335   20.716854    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.412501    1.927991   25.906060    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.582473    4.885044    5.342557    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.147395    3.446032   22.689694    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.433432    2.562295    8.238371    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.307641    5.884484    8.250909    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.791121   -0.174633   22.634873    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.998231    3.060672   22.767458    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.738887    2.564689    8.193817    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.411980    5.933294    8.237011    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.918989    0.242491   22.736305    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.504797    3.872161   26.456387    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.430246    0.607356    5.118474    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:29:27 -4528.425586  -2.05
iter:   2 05:30:16 -4530.024964  -2.47  -2.30
iter:   3 05:31:06 -4527.745685  -3.21  -2.00
iter:   4 05:31:55 -4527.513959  -3.57  -2.54
iter:   5 05:32:48 -4527.427699c -4.28  -2.75
iter:   6 05:33:37 -4527.353580c -4.06  -2.90
iter:   7 05:34:28 -4527.349417c -4.83  -3.11
iter:   8 05:35:18 -4527.378652c -4.97  -3.04
iter:   9 05:36:12 -4527.370982c -4.76  -3.14
iter:  10 05:37:08 -4527.381859c -5.06  -3.33
iter:  11 05:37:59 -4527.361618c -5.31  -3.31
iter:  12 05:38:50 -4527.360306c -5.72  -3.50
iter:  13 05:39:40 -4527.357687c -5.49  -3.60
iter:  14 05:40:32 -4527.361168c -5.83  -3.80
iter:  15 05:41:23 -4527.361070c -6.35  -3.83
iter:  16 05:42:16 -4527.361468c -6.89  -4.03c
iter:  17 05:43:08 -4527.364427c -6.47  -4.08c
iter:  18 05:44:00 -4527.362075c -6.97  -4.11c
iter:  19 05:44:49 -4527.362219c -7.75c -4.39c

Converged after 19 iterations.

Dipole moment: (-5.887587, -0.338650, 0.420450) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +500.935844
Potential:     -534.495943
External:        +0.000000
XC:            -4492.741912
Entropy (-ST):   -0.612282
Local:           -0.754066
--------------------------
Free energy:   -4527.668360
Extrapolated:  -4527.362219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.59153    1.32270
  0   338      0.73882    0.61854
  0   339      0.77011    0.49336
  0   340      0.85574    0.24419

  1   337      0.38982    1.87245
  1   338      0.40353    1.85505
  1   339      0.46984    1.73664
  1   340      0.54977    1.49561


Fermi level: 0.65847

No gap

Forces in eV/Ang:
  0 Cu   -0.00389   -0.00198    0.04984
  1 Cu   -0.00051    0.05312    0.13679
  2 Cu    0.03749    0.13952    0.13774
  3 Cu    0.00779    0.06581   -0.03097
  4 Cu    0.02265   -0.09241   -0.09968
  5 Cu    0.01374   -0.04560   -0.21585
  6 Cu   -0.09116    0.02204    0.06222
  7 Cu   -0.04952    0.04239   -0.12933
  8 Cu    0.02048   -0.05167    0.06541
  9 Cu   -0.03127   -0.02450   -0.06669
 10 Cu    0.07009    0.01984    0.07302
 11 Cu   -0.04212   -0.01246    0.03697
 12 Cu    0.05099    0.01476    0.03007
 13 Cu   -0.00586   -0.00508    0.07367
 14 Cu   -0.00367    0.01625   -0.00392
 15 Cu   -0.01564    0.01701   -0.00613
 16 Cu    0.00521   -0.00051   -0.02574
 17 Cu    0.01593   -0.07892   -0.06090
 18 Cu    0.01603   -0.03184   -0.02974
 19 Cu    0.00194   -0.02255   -0.00972
 20 Cu   -0.05827    0.04873    0.12898
 21 Cu    0.01103    0.03144    0.08697
 22 Cu   -0.05877    0.10358   -0.07077
 23 Cu    0.04918    0.02757   -0.02569
 24 Cu   -0.03566    0.18749    0.09327
 25 Cu   -0.15650   -0.23096    0.11325
 26 Cu   -0.07707    0.07018   -0.05968
 27 Cu   -0.00075    0.06589    0.04840
 28 Cu   -0.04272    0.01997    0.02564
 29 Cu    0.01462    0.07953    0.07241
 30 Cu    0.03323   -0.11688    0.08613
 31 Cu   -0.02661    0.03582   -0.02959
 32 Cu   -0.00816    0.06995   -0.04728
 33 Cu   -0.00306    0.09872    0.01521
 34 Cu   -0.03952   -0.04927    0.00702
 35 Cu    0.05457    0.05456    0.11133
 36 Cu   -0.06271    0.08401    0.04966
 37 Cu   -0.01859   -0.07891   -0.01527
 38 Cu   -0.01267   -0.00751   -0.02589
 39 Cu    0.03108   -0.12411    0.02487
 40 Cu   -0.05711    0.01556    0.05436
 41 Cu    0.00628   -0.01290   -0.05550
 42 Cu    0.05074    0.00139    0.02761
 43 Cu    0.04532   -0.00062    0.03459
 44 Cu    0.04926    0.02543    0.00197
 45 Cu   -0.01286    0.00125    0.07820
 46 Cu    0.03873    0.00958   -0.02401
 47 Cu   -0.06930   -0.09627   -0.05150
 48 Cu    0.06414   -0.04197    0.10749
 49 Cu    0.03720    0.01731   -0.03013
 50 Cu    0.05578   -0.00609    0.09719
 51 Cu   -0.00392    0.04467   -0.05064
 52 Cu   -0.00232    0.00534    0.04534
 53 Cu    0.04846   -0.08030   -0.16563
 54 Cl    0.04892    0.14805    0.08541
 55 Cl   -0.00533   -0.18658   -0.08011
 56 Cl    0.01163   -0.02063   -0.11390
 57 Cl   -0.06938    0.03332   -0.05413
 58 Cl    0.16697    0.00105   -0.07048
 59 Cl   -0.01999   -0.04575   -0.00670
 60 Cl    0.06755   -0.07824   -0.03211
 61 Cl    0.12382   -0.01246    0.02637
 62 Cl   -0.08850    0.03970   -0.16634
 63 Cl   -0.12702    0.12134    0.04218
 64 Cl   -0.00828   -0.15699   -0.08257
 65 Cl    0.01829   -0.07625   -0.17203

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.877561    0.086458   10.238568    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.327933    2.249282   10.247200    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.272507    0.105221   10.163167    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.626245    2.348550   10.011148    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.923066    3.133154   12.219293    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.595275    0.853568   12.245404    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.546739    3.106760   12.265723    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.238095    0.815955   12.308587    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516416    1.592672   14.410546    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.847277    3.856108   14.393781    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.883294    1.594352   14.382284    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.218531    3.856797   14.368794    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.864219    0.068303   16.534941    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.179263    2.342903   16.523015    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.248868    0.068471   16.515717    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.564537    2.312853   16.543288    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.852681    3.065772   18.679866    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.566321    0.846274   18.740997    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.502969    3.072499   18.654891    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.181980    0.836930   18.698619    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.527287    1.579058   20.835389    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.801510    3.837829   20.787459    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.913153    1.591763   20.966699    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.205353    3.862013   20.697386    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.547358    2.750314    5.221333    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.016941    4.581581   10.119149    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.267084    5.366732   12.227929    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.859236    5.335603   12.233402    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.146750    6.103594   14.392933    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.525221    6.107514   14.362691    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.485685    4.619188   16.497273    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.883770    4.595993   16.516609    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.188106    5.343243   18.639429    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.798256    5.326614   18.640500    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.132056    6.100107   20.775124    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.463790    6.061055   20.731466    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.309260   -0.307982    6.999586    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.810566    2.405540   10.219570    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.192917    3.131218   12.222922    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.810069    0.869898   12.229924    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.143537    1.592599   14.373880    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.456555    3.852921   14.396559    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.482840    0.058119   16.527930    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.790882    2.334907   16.511150    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.096077    3.061036   18.686454    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.811229    0.836958   18.655370    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.118724    1.571102   20.935540    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.463609    3.852392   20.772246    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.158454    4.627121   10.087196    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.478746    5.380116   12.156330    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741503    6.130543   14.331432    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.118288    4.574109   16.541987    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.407976    5.347906   18.659660    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.711944    6.084084   20.699848    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.432020    1.939407   25.787015    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.563745    4.861028    5.428238    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.237868    3.458345   22.687976    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.401795    2.520496    8.235787    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.340271    5.856007    8.274457    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.740684   -0.172165   22.634428    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.143407    3.007203   22.772619    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.719689    2.525336    8.187912    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.332326    5.898251    8.248691    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.770305    0.318233   22.733442    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.499332    3.877797   26.330713    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.428071    0.581984    4.980990    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:46:08 -4528.665521  -1.75
iter:   2 05:46:57 -4529.739604  -2.38  -2.26
iter:   3 05:47:47 -4527.859577  -3.22  -2.02
iter:   4 05:48:37 -4527.594509  -3.58  -2.48
iter:   5 05:49:36 -4527.563042c -3.36  -2.65
iter:   6 05:50:30 -4527.457750c -3.97  -2.50
iter:   7 05:51:27 -4527.418646c -4.09  -2.94
iter:   8 05:52:15 -4527.411985c -4.23  -3.09
iter:   9 05:53:04 -4527.417159c -4.91  -3.10
iter:  10 05:53:53 -4527.414728c -5.13  -3.28
iter:  11 05:54:43 -4527.428338c -4.97  -3.22
iter:  12 05:55:33 -4527.424418c -5.59  -3.45
iter:  13 05:56:23 -4527.426606c -5.49  -3.54
iter:  14 05:57:05 -4527.420148c -5.46  -3.63
iter:  15 05:57:46 -4527.417084c -5.79  -3.86
iter:  16 05:58:28 -4527.422258c -5.85  -3.84
iter:  17 05:59:12 -4527.418803c -6.29  -3.94
iter:  18 06:00:15 -4527.420609c -6.61  -4.10c
iter:  19 06:01:20 -4527.420294c -6.91  -4.39c
iter:  20 06:02:14 -4527.420550c -7.56c -4.43c

Converged after 20 iterations.

Dipole moment: (-2.809462, -1.574885, 0.426619) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +500.689616
Potential:     -534.261031
External:        +0.000000
XC:            -4492.770641
Entropy (-ST):   -0.612201
Local:           -0.772393
--------------------------
Free energy:   -4527.726650
Extrapolated:  -4527.420550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61239    1.33260
  0   338      0.76730    0.59569
  0   339      0.79376    0.49122
  0   340      0.87326    0.25635

  1   337      0.40700    1.87931
  1   338      0.42025    1.86338
  1   339      0.49721    1.72668
  1   340      0.58390    1.45278


Fermi level: 0.68154

No gap

Forces in eV/Ang:
  0 Cu    0.02718   -0.05997   -0.04195
  1 Cu   -0.05799    0.07563    0.05089
  2 Cu   -0.03355    0.03307   -0.03186
  3 Cu   -0.01525    0.06369   -0.04680
  4 Cu   -0.01877   -0.09056   -0.00377
  5 Cu    0.00232   -0.01907   -0.11133
  6 Cu   -0.03190    0.02716    0.03290
  7 Cu   -0.02920    0.00778   -0.06154
  8 Cu   -0.00000   -0.04839    0.01255
  9 Cu   -0.03874   -0.02411   -0.06687
 10 Cu    0.05108    0.01159    0.06615
 11 Cu   -0.04012    0.00145   -0.00602
 12 Cu    0.05202    0.00363    0.02710
 13 Cu    0.00177   -0.02110    0.06235
 14 Cu    0.01948    0.00559   -0.00411
 15 Cu   -0.01540    0.05823   -0.00453
 16 Cu    0.03005    0.00491   -0.02110
 17 Cu    0.01227   -0.05349   -0.03315
 18 Cu    0.02539    0.00720    0.03313
 19 Cu    0.00015   -0.02845    0.01133
 20 Cu   -0.05278   -0.00866    0.09719
 21 Cu    0.00970    0.01149   -0.00328
 22 Cu   -0.07077    0.08925   -0.11688
 23 Cu   -0.00069   -0.01131    0.00802
 24 Cu   -0.05210   -0.00325    0.05234
 25 Cu   -0.12493   -0.12494   -0.00648
 26 Cu   -0.07231    0.06583   -0.03334
 27 Cu   -0.01946    0.05554    0.08658
 28 Cu   -0.00919    0.02667   -0.01274
 29 Cu    0.00900    0.07420    0.07269
 30 Cu    0.04613   -0.11110    0.03980
 31 Cu   -0.04173    0.02868   -0.01960
 32 Cu    0.00417    0.05438   -0.02467
 33 Cu    0.00376    0.06608    0.03223
 34 Cu   -0.01499   -0.02070    0.00241
 35 Cu   -0.00856    0.10342    0.03761
 36 Cu   -0.06280    0.04274    0.11911
 37 Cu    0.01263   -0.06506    0.00470
 38 Cu   -0.01346   -0.01141    0.00459
 39 Cu    0.02687   -0.09143    0.05400
 40 Cu   -0.02843    0.00593    0.02906
 41 Cu   -0.00522   -0.01809   -0.06740
 42 Cu    0.04498    0.01391    0.02263
 43 Cu    0.04873   -0.00387    0.04042
 44 Cu    0.04227   -0.00249    0.00522
 45 Cu   -0.03346    0.01444    0.07988
 46 Cu    0.02627   -0.02129   -0.06063
 47 Cu   -0.02827   -0.06207   -0.07144
 48 Cu    0.06033   -0.01700    0.04652
 49 Cu    0.01813    0.01312    0.03818
 50 Cu    0.03336   -0.01611    0.08455
 51 Cu   -0.00205    0.05672   -0.07088
 52 Cu   -0.01038   -0.01115    0.00236
 53 Cu    0.07477    0.01560    0.04084
 54 Cl    0.05795    0.00030    0.13919
 55 Cl    0.00107   -0.13475   -0.10920
 56 Cl   -0.05746   -0.04650    0.01405
 57 Cl   -0.00954    0.00704    0.03385
 58 Cl    0.18723    0.01541   -0.09190
 59 Cl    0.01848   -0.01951    0.10385
 60 Cl    0.03325   -0.02344   -0.19823
 61 Cl    0.12672   -0.03119    0.04134
 62 Cl   -0.07009    0.08278   -0.02346
 63 Cl   -0.06611    0.01176   -0.11586
 64 Cl   -0.00031   -0.02170   -0.02787
 65 Cl    0.03566    0.07033   -0.04966

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.881456    0.090569   10.237286    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.323816    2.260607   10.248240    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.267272    0.110388   10.183298    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.622535    2.353283   10.000987    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.920024    3.116103   12.202895    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.594427    0.848990   12.221252    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.530633    3.105515   12.277753    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.235630    0.824903   12.289407    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518787    1.580492   14.426201    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.839123    3.855296   14.383838    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893676    1.597198   14.383942    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.212245    3.852660   14.379768    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.874583    0.068650   16.536589    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.178877    2.339201   16.532575    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.250448    0.069604   16.515974    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.563695    2.310492   16.533980    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.855616    3.061151   18.666251    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.570015    0.829534   18.732558    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507731    3.064363   18.649243    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.189795    0.835818   18.700705    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.513540    1.593919   20.883765    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.799665    3.850679   20.786821    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.901270    1.598050   20.944543    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.213569    3.864784   20.690790    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.512047    2.765344    5.232822    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.993292    4.557761   10.112764    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.250770    5.367813   12.227863    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.857257    5.346311   12.243335    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.142206    6.110389   14.393066    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.525538    6.119964   14.372438    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.493166    4.603591   16.511487    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.879421    4.597595   16.510152    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.189796    5.348606   18.629176    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.797364    5.342151   18.640890    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.127134    6.093516   20.768487    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.461040    6.065364   20.761074    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.321177   -0.281204    7.047608    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.795822    2.377345   10.210946    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.181012    3.126568   12.212947    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.809519    0.851358   12.242561    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.137865    1.597766   14.375229    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.456589    3.852672   14.375698    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.493075    0.056575   16.538569    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.800669    2.333584   16.516028    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.104184    3.066139   18.680777    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.814798    0.841915   18.673153    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.118620    1.566055   20.922524    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.452949    3.834384   20.748787    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.157808    4.627280   10.105626    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.483010    5.382713   12.147176    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748823    6.126790   14.348440    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.119755    4.577690   16.529573    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.404942    5.346060   18.656314    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.712773    6.080611   20.676920    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.432927    1.939334   25.879460    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.596463    4.828270    5.345005    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.212078    3.408828   22.672101    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.412980    2.567051    8.223841    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.375613    5.890305    8.260714    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.776149   -0.179561   22.647472    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.104934    2.977469   22.728009    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.749795    2.562164    8.202741    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.335444    5.929650    8.231877    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.760762    0.295674   22.710660    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.501841    3.871518   26.388180    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.444696    0.594393    4.988348    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:03:33 -4529.264211  -2.02
iter:   2 06:04:21 -4532.429923  -1.84  -2.05
iter:   3 06:05:11 -4529.667428  -2.50  -2.13
iter:   4 06:05:59 -4528.976909  -2.99  -2.31
iter:   5 06:06:49 -4528.283241  -3.48  -2.47
iter:   6 06:07:44 -4527.622868  -3.07  -2.67
iter:   7 06:08:34 -4527.498167  -3.57  -2.81
iter:   8 06:09:28 -4527.476759c -4.06  -2.91
iter:   9 06:10:19 -4527.594772c -4.31  -3.00
iter:  10 06:11:10 -4527.454475c -4.02  -2.92
iter:  11 06:11:59 -4527.508336c -4.07  -3.01
iter:  12 06:12:49 -4527.489197c -4.89  -3.09
iter:  13 06:13:38 -4527.445229c -4.84  -3.25
iter:  14 06:14:28 -4527.457574c -5.49  -3.34
iter:  15 06:15:22 -4527.449440c -5.35  -3.54
iter:  16 06:16:16 -4527.464084c -5.78  -3.66
iter:  17 06:17:10 -4527.456876c -6.20  -3.65
iter:  18 06:18:04 -4527.451715c -6.32  -3.85
iter:  19 06:19:00 -4527.456092c -6.47  -3.82
iter:  20 06:19:57 -4527.453229c -6.28  -3.96
iter:  21 06:20:47 -4527.452734c -7.03  -4.11c
iter:  22 06:21:36 -4527.453829c -6.51  -4.10c
iter:  23 06:22:26 -4527.454536c -7.22  -4.40c
iter:  24 06:23:13 -4527.454418c -8.30c -4.65c

Converged after 24 iterations.

Dipole moment: (-1.009708, -1.097478, 0.525422) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +503.151705
Potential:     -536.260346
External:        +0.000000
XC:            -4493.276001
Entropy (-ST):   -0.617816
Local:           -0.760868
--------------------------
Free energy:   -4527.763326
Extrapolated:  -4527.454418

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61338    1.34675
  0   338      0.76538    0.62155
  0   339      0.79953    0.48536
  0   340      0.88128    0.24790

  1   337      0.41334    1.87685
  1   338      0.42863    1.85795
  1   339      0.50370    1.72121
  1   340      0.59245    1.43530


Fermi level: 0.68573

No gap

Forces in eV/Ang:
  0 Cu    0.03564   -0.09382   -0.11806
  1 Cu   -0.09037    0.06292   -0.06591
  2 Cu   -0.07183   -0.08501   -0.17226
  3 Cu   -0.02407    0.00740   -0.04738
  4 Cu   -0.06826   -0.02263    0.09045
  5 Cu   -0.00943    0.02503    0.07284
  6 Cu    0.06157    0.00455   -0.02907
  7 Cu    0.01420   -0.04968    0.04918
  8 Cu   -0.01861   -0.00524   -0.04976
  9 Cu   -0.02315   -0.01181   -0.01478
 10 Cu   -0.01047   -0.00549    0.01168
 11 Cu   -0.00663    0.02226   -0.04959
 12 Cu    0.01582   -0.00683    0.01698
 13 Cu    0.02081   -0.01884    0.02225
 14 Cu    0.04695   -0.01240    0.01642
 15 Cu    0.00440    0.07351    0.00069
 16 Cu    0.03178    0.01884   -0.00666
 17 Cu    0.00273    0.02548    0.00271
 18 Cu    0.03603    0.04404    0.11004
 19 Cu    0.01230   -0.01572    0.04105
 20 Cu    0.00296   -0.07660   -0.01484
 21 Cu    0.00760   -0.03732   -0.07167
 22 Cu   -0.07385   -0.00632   -0.12167
 23 Cu   -0.04768    0.08373   -0.19249
 24 Cu   -0.01646   -0.68275   -0.05486
 25 Cu   -0.01964    0.06962   -0.13447
 26 Cu   -0.01526    0.00749    0.00555
 27 Cu   -0.04249    0.01834    0.05790
 28 Cu    0.04258    0.00800   -0.03581
 29 Cu   -0.00904    0.01850    0.03416
 30 Cu    0.01977   -0.03015   -0.04277
 31 Cu   -0.02175   -0.00520   -0.00235
 32 Cu    0.01670    0.00386    0.03556
 33 Cu    0.00593   -0.02655    0.05256
 34 Cu    0.01984    0.01867    0.01761
 35 Cu    0.00118    0.11205   -0.04225
 36 Cu   -0.00562    0.14703   -0.15935
 37 Cu    0.01864   -0.00867    0.08828
 38 Cu   -0.00898   -0.01524    0.02680
 39 Cu   -0.00559    0.02093    0.05217
 40 Cu    0.02615   -0.00998   -0.01921
 41 Cu   -0.02415   -0.01182   -0.03023
 42 Cu    0.01936    0.02355    0.00950
 43 Cu    0.02366   -0.00616    0.02805
 44 Cu   -0.00227   -0.02526   -0.02806
 45 Cu   -0.05224    0.03593    0.02471
 46 Cu   -0.00793   -0.01062   -0.07664
 47 Cu   -0.00432    0.02682   -0.00252
 48 Cu   -0.01896   -0.00342   -0.06398
 49 Cu   -0.01935   -0.00629    0.09402
 50 Cu   -0.01304   -0.02064    0.02798
 51 Cu   -0.00076    0.03666   -0.05003
 52 Cu   -0.00306   -0.02046   -0.03100
 53 Cu    0.03734   -0.02229    0.07882
 54 Cl    0.02991   -0.26289   -0.00197
 55 Cl    0.00092    0.56360   -0.01201
 56 Cl    0.00479   -0.00342    0.03881
 57 Cl    0.02965   -0.00989    0.09152
 58 Cl    0.04427   -0.04461    0.03480
 59 Cl   -0.02794   -0.04966    0.06165
 60 Cl    0.07247   -0.04628    0.11764
 61 Cl    0.09026   -0.02063    0.01105
 62 Cl    0.03528    0.03389    0.17025
 63 Cl   -0.07183    0.00754    0.00044
 64 Cl    0.01048    0.23972    0.01452
 65 Cl   -0.00408    0.01917    0.15925

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.887824    0.081130   10.224569    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.321458    2.265459   10.259056    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.260042    0.108835   10.167682    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.622967    2.356864    9.993370    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.916042    3.108902   12.211435    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.595251    0.848317   12.216421    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.533592    3.108930   12.283272    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.234877    0.824011   12.296712    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518729    1.579793   14.431710    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.837147    3.854318   14.382981    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895767    1.599063   14.393803    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.209486    3.855152   14.381266    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.879219    0.070787   16.543129    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.179238    2.338321   16.546366    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.253505    0.071933   16.518053    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.561894    2.322037   16.535700    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.857570    3.066116   18.665754    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.570032    0.830856   18.727122    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510830    3.066052   18.665065    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.189817    0.834810   18.715423    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.510058    1.591047   20.905561    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.803037    3.854412   20.789646    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.888111    1.605165   20.934536    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.209152    3.878042   20.678964    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.515718    2.731663    5.141370    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.989022    4.551468   10.109928    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.247044    5.373634   12.225478    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.855366    5.351944   12.254330    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.145382    6.114326   14.395835    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.526016    6.125658   14.380758    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.496829    4.595541   16.516531    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874836    4.603109   16.510958    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.187815    5.354603   18.629334    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.798273    5.345742   18.645922    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.125087    6.095412   20.783627    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.462355    6.076993   20.743237    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.302285   -0.274141    6.970339    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.800413    2.377608   10.219026    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.182322    3.124345   12.216925    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.811525    0.847432   12.250699    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.137925    1.598753   14.377645    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.455742    3.852854   14.371924    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.497213    0.061827   16.549558    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.805658    2.334499   16.527014    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.105292    3.067052   18.682669    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809069    0.847321   18.690011    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.121266    1.566752   20.916766    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.452352    3.837564   20.741380    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.163289    4.628818   10.110782    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.484695    5.384594   12.157580    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750281    6.126802   14.356977    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.120254    4.585955   16.526696    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.402126    5.348159   18.662619    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.717991    6.082254   20.689099    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.435300    1.933469   25.898201    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.594275    4.836190    5.347004    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.229868    3.400271   22.673010    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.414943    2.567775    8.235729    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.390628    5.881420    8.260292    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.761158   -0.190500   22.660702    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.158607    2.946563   22.731136    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.755766    2.553078    8.204130    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.320689    5.929769    8.241802    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.712559    0.309987   22.711016    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.501373    3.869498   26.412275    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.440705    0.578889    4.919965    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:24:31 -4529.301249  -2.11
iter:   2 06:25:19 -4530.333452  -2.29  -2.22
iter:   3 06:26:09 -4527.984407  -2.86  -2.01
iter:   4 06:26:56 -4527.899228  -4.10  -2.62
iter:   5 06:27:47 -4527.694435c -4.14  -2.65
iter:   6 06:28:35 -4527.581367c -3.55  -2.77
iter:   7 06:29:24 -4527.504150c -4.41  -2.65
iter:   8 06:30:13 -4527.520090c -4.57  -2.83
iter:   9 06:31:03 -4527.521489c -4.32  -3.10
iter:  10 06:31:55 -4527.501058c -4.74  -3.17
iter:  11 06:32:50 -4527.495396c -5.25  -3.33
iter:  12 06:33:40 -4527.484610c -4.99  -3.47
iter:  13 06:34:32 -4527.499266c -5.47  -3.41
iter:  14 06:35:21 -4527.491507c -5.88  -3.54
iter:  15 06:36:11 -4527.503717c -5.54  -3.61
iter:  16 06:37:01 -4527.500462c -6.07  -3.68
iter:  17 06:37:50 -4527.498654c -7.22  -3.89
iter:  18 06:38:41 -4527.496492c -6.79  -3.97
iter:  19 06:39:34 -4527.497804c -6.16  -4.13c
iter:  20 06:40:23 -4527.496336c -6.90  -4.10c
iter:  21 06:41:14 -4527.495919c -7.26  -4.38c
iter:  22 06:41:59 -4527.495495c -7.57c -4.58c

Converged after 22 iterations.

Dipole moment: (0.341818, -0.861005, 0.476543) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +501.560230
Potential:     -534.951190
External:        +0.000000
XC:            -4493.020627
Entropy (-ST):   -0.614758
Local:           -0.776530
--------------------------
Free energy:   -4527.802874
Extrapolated:  -4527.495495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61440    1.36396
  0   338      0.77181    0.61524
  0   339      0.80632    0.47867
  0   340      0.88639    0.24756

  1   337      0.41464    1.88100
  1   338      0.43072    1.86167
  1   339      0.50970    1.71868
  1   340      0.60719    1.39479


Fermi level: 0.69068

No gap

Forces in eV/Ang:
  0 Cu   -0.00772   -0.04041   -0.03211
  1 Cu   -0.06131    0.04237   -0.04902
  2 Cu   -0.02625   -0.05929   -0.09390
  3 Cu   -0.03063   -0.03998   -0.01809
  4 Cu   -0.04598    0.02028    0.06200
  5 Cu   -0.00915    0.00895    0.04598
  6 Cu    0.04455   -0.00788   -0.03135
  7 Cu    0.01135   -0.04110    0.02310
  8 Cu   -0.01339    0.01665   -0.03156
  9 Cu   -0.01298   -0.00088    0.01803
 10 Cu   -0.02214   -0.00980   -0.00234
 11 Cu    0.00973    0.01850   -0.03472
 12 Cu   -0.00337   -0.00257    0.00941
 13 Cu    0.03023   -0.00172   -0.00714
 14 Cu    0.04667   -0.00779    0.03490
 15 Cu    0.01942    0.03672   -0.00563
 16 Cu    0.02196    0.00785   -0.02004
 17 Cu   -0.00448    0.05733   -0.01912
 18 Cu    0.03282    0.03191    0.06357
 19 Cu    0.01336    0.00272    0.02755
 20 Cu   -0.01935   -0.01885   -0.00904
 21 Cu   -0.00419   -0.03986   -0.04398
 22 Cu   -0.01291   -0.03414   -0.06138
 23 Cu   -0.04303   -0.01434    0.02308
 24 Cu    0.00596    0.09448    0.06897
 25 Cu   -0.01369    0.08513   -0.08589
 26 Cu   -0.00187   -0.01731    0.01395
 27 Cu   -0.02915    0.00680    0.01330
 28 Cu    0.03367   -0.00396   -0.01256
 29 Cu   -0.00766   -0.00614    0.01632
 30 Cu   -0.00161    0.00720   -0.04006
 31 Cu    0.00845   -0.01957    0.00106
 32 Cu    0.00245    0.00741    0.00503
 33 Cu    0.01929   -0.04684    0.03424
 34 Cu    0.01046    0.01755    0.02633
 35 Cu    0.03741    0.09299    0.05503
 36 Cu   -0.00322    0.09261   -0.00966
 37 Cu    0.00718   -0.00223    0.05752
 38 Cu   -0.01850    0.00499    0.01568
 39 Cu   -0.00343    0.04360    0.02343
 40 Cu    0.03197   -0.00771   -0.01402
 41 Cu   -0.02807   -0.00487   -0.00092
 42 Cu    0.01097    0.02174   -0.00152
 43 Cu    0.00497   -0.00369    0.00041
 44 Cu   -0.00957   -0.00867   -0.04012
 45 Cu   -0.03179    0.01752   -0.00240
 46 Cu   -0.03044    0.00853   -0.06210
 47 Cu   -0.00837    0.03964    0.03203
 48 Cu   -0.02042   -0.00953   -0.03789
 49 Cu   -0.02681   -0.03031    0.06903
 50 Cu   -0.01425   -0.01362    0.01580
 51 Cu   -0.00649    0.01837   -0.03237
 52 Cu    0.00889   -0.00755   -0.02685
 53 Cu    0.01354   -0.03149    0.04383
 54 Cl    0.03238   -0.17491    0.01879
 55 Cl   -0.01990   -0.08199   -0.07424
 56 Cl    0.00212   -0.00190    0.01994
 57 Cl    0.03138   -0.01448    0.04696
 58 Cl    0.08259   -0.02604   -0.03640
 59 Cl   -0.03990   -0.03606   -0.03436
 60 Cl    0.03995    0.03053   -0.08268
 61 Cl    0.07320   -0.02849    0.03542
 62 Cl   -0.04488    0.04718    0.06893
 63 Cl   -0.02918   -0.02981    0.04198
 64 Cl    0.00692    0.15913   -0.00567
 65 Cl    0.00616   -0.11588    0.03081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.888042    0.071795   10.218564    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.312635    2.270663   10.257772    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.259144    0.101692   10.152755    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.615920    2.353941    9.992361    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.910319    3.108780   12.222189    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.594423    0.849552   12.219675    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.540215    3.110306   12.276620    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.234886    0.820398   12.298964    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516592    1.581513   14.425377    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.834810    3.853188   14.382010    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893742    1.598159   14.397968    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.209440    3.858693   14.375089    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.880034    0.069713   16.546312    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.182269    2.337574   16.545500    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.260373    0.070435   16.522777    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.563255    2.329006   16.538369    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.863087    3.066565   18.663843    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.571229    0.836651   18.726736    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.516022    3.072403   18.668648    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.191037    0.834245   18.716999    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.509292    1.586550   20.898993    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.804760    3.850309   20.781443    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.886149    1.605441   20.928991    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.205223    3.879114   20.679736    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.506898    2.724448    5.154585    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.983740    4.557914   10.105630    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.245321    5.376702   12.226166    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.851049    5.355671   12.260968    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.149322    6.114938   14.393670    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.525165    6.127652   14.385126    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.497994    4.592800   16.509557    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.873948    4.602365   16.512180    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.189554    5.357105   18.630206    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.802810    5.341173   18.649022    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.124779    6.100307   20.790501    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.465934    6.091646   20.741017    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.302170   -0.246435    6.956901    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.802517    2.372584   10.225661    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.179953    3.125383   12.221271    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.813017    0.851240   12.254618    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.141592    1.597093   14.377817    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.452014    3.851377   14.373904    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.499207    0.065633   16.548177    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.807906    2.333403   16.525134    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.105361    3.063186   18.678429    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.804262    0.849064   18.689779    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.121610    1.567253   20.912005    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.450179    3.843534   20.742069    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.160396    4.626324   10.109254    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.481113    5.381001   12.171486    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748931    6.124573   14.361243    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.119983    4.590185   16.520674    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.403892    5.347017   18.661637    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.724630    6.079103   20.698644    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.442520    1.926406   25.905076    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.596854    4.825471    5.328174    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.226566    3.403441   22.675991    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.421698    2.566505    8.240877    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.409347    5.876411    8.258273    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.744802   -0.200793   22.660692    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.180527    2.945132   22.725653    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.761900    2.545270    8.201487    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.307304    5.935178    8.252537    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.691299    0.313025   22.719487    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.501755    3.870666   26.410346    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.441304    0.568808    4.915769    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:43:05 -4527.560621  -2.86
iter:   2 06:43:48 -4527.511783  -4.03  -2.92
iter:   3 06:44:48 -4527.526346c -4.97  -2.98
iter:   4 06:45:44 -4527.516837c -4.54  -3.09
iter:   5 06:46:34 -4527.541546c -4.49  -3.19
iter:   6 06:47:24 -4527.519635c -4.74  -3.16
iter:   7 06:48:16 -4527.518202c -5.27  -3.52
iter:   8 06:49:06 -4527.519775c -5.02  -3.61
iter:   9 06:50:00 -4527.513885c -5.99  -3.79
iter:  10 06:51:00 -4527.514682c -6.52  -3.88
iter:  11 06:51:56 -4527.515777c -6.52  -3.95
iter:  12 06:52:52 -4527.513559c -5.69  -4.03c
iter:  13 06:53:44 -4527.516683c -6.00  -4.07c
iter:  14 06:54:33 -4527.517610c -6.77  -4.21c
iter:  15 06:55:22 -4527.516131c -6.77  -4.18c
iter:  16 06:56:12 -4527.515699c -7.40c -4.50c

Converged after 16 iterations.

Dipole moment: (1.515008, -0.401024, 0.467561) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +501.813215
Potential:     -535.199278
External:        +0.000000
XC:            -4493.057219
Entropy (-ST):   -0.611702
Local:           -0.766566
--------------------------
Free energy:   -4527.821550
Extrapolated:  -4527.515699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61331    1.36532
  0   338      0.77331    0.60561
  0   339      0.80580    0.47774
  0   340      0.88598    0.24680

  1   337      0.41309    1.88187
  1   338      0.42791    1.86428
  1   339      0.50659    1.72430
  1   340      0.61003    1.37943


Fermi level: 0.68991

No gap

Forces in eV/Ang:
  0 Cu   -0.02569    0.00290    0.01757
  1 Cu   -0.01329    0.02079    0.04465
  2 Cu    0.01865    0.00368    0.03888
  3 Cu   -0.00309   -0.04078    0.00879
  4 Cu   -0.00599    0.02537   -0.00778
  5 Cu   -0.00718   -0.01228   -0.01530
  6 Cu   -0.01905   -0.00091   -0.01033
  7 Cu    0.00029   -0.00457   -0.01984
  8 Cu   -0.00061    0.02137   -0.00266
  9 Cu   -0.00473    0.00263    0.02083
 10 Cu   -0.00497   -0.00670   -0.00432
 11 Cu    0.00610   -0.00132   -0.01117
 12 Cu    0.00126    0.00646    0.00597
 13 Cu    0.02797    0.00594   -0.00758
 14 Cu    0.01841    0.00803    0.02243
 15 Cu    0.02060    0.00203   -0.01907
 16 Cu    0.00840    0.01980   -0.00329
 17 Cu   -0.00439    0.02980   -0.03512
 18 Cu   -0.00022    0.00192    0.02148
 19 Cu    0.01135    0.00304    0.01165
 20 Cu   -0.01373    0.00112    0.01181
 21 Cu   -0.01051   -0.01175   -0.00014
 22 Cu   -0.00253   -0.01402   -0.04023
 23 Cu   -0.01216    0.00787    0.00820
 24 Cu    0.01498    0.01224    0.02220
 25 Cu   -0.04197    0.02110    0.00802
 26 Cu   -0.00575   -0.02023   -0.00401
 27 Cu   -0.01754   -0.00010   -0.01875
 28 Cu    0.00301   -0.00234    0.01377
 29 Cu   -0.00057   -0.01474    0.00192
 30 Cu   -0.00664    0.01616    0.00282
 31 Cu    0.02705   -0.00965   -0.00646
 32 Cu    0.00703    0.00721    0.01231
 33 Cu    0.00769   -0.01220    0.01241
 34 Cu    0.01869   -0.00998    0.00904
 35 Cu    0.01029    0.00431    0.02924
 36 Cu   -0.01932    0.00785    0.10972
 37 Cu   -0.00068    0.00127   -0.02224
 38 Cu   -0.01338    0.01089   -0.00090
 39 Cu    0.00500   -0.00452    0.00285
 40 Cu    0.00679   -0.00610    0.00558
 41 Cu   -0.01315   -0.00468    0.01305
 42 Cu    0.01218    0.00708    0.00325
 43 Cu    0.00196   -0.00252   -0.00541
 44 Cu    0.00927    0.01892   -0.03233
 45 Cu   -0.01001   -0.00819    0.00553
 46 Cu   -0.04153    0.02381   -0.03765
 47 Cu   -0.01134    0.00851    0.03350
 48 Cu   -0.00212   -0.01944    0.01293
 49 Cu   -0.01651   -0.02174    0.01017
 50 Cu    0.00288    0.00777    0.01333
 51 Cu   -0.00878    0.00806   -0.00238
 52 Cu    0.00935    0.00450   -0.00839
 53 Cu   -0.01041    0.00136    0.02448
 54 Cl    0.03536   -0.07125    0.05497
 55 Cl   -0.02761   -0.00589   -0.03134
 56 Cl    0.01838   -0.01292   -0.02522
 57 Cl    0.01578   -0.00006   -0.05883
 58 Cl    0.06664   -0.00761   -0.07380
 59 Cl   -0.01363    0.00504    0.00203
 60 Cl    0.00149    0.01326   -0.05935
 61 Cl    0.02797   -0.02720    0.06347
 62 Cl   -0.05423    0.02475   -0.07268
 63 Cl   -0.00079   -0.05288   -0.00350
 64 Cl    0.00266    0.06721   -0.03076
 65 Cl    0.01553   -0.01272   -0.06037

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.887108    0.069021   10.212039    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.306199    2.279995   10.261493    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.258052    0.098545   10.152886    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.613424    2.348146    9.991877    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.904644    3.111035   12.224584    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.592066    0.848886   12.216878    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.539397    3.110208   12.275688    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.234237    0.818812   12.295943    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515623    1.582278   14.424354    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.831254    3.853506   14.382811    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893290    1.597522   14.397485    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.209272    3.859955   14.372846    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.882187    0.069123   16.547015    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.187843    2.336376   16.544620    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266996    0.069973   16.526925    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.566725    2.332321   16.533914    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.867097    3.067227   18.658772    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.571386    0.839629   18.719285    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.518904    3.072934   18.672560    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.193855    0.831005   18.716633    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.504186    1.584856   20.899501    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.801755    3.846312   20.778037    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.880748    1.600765   20.911318    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.202503    3.881982   20.675194    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.503567    2.722557    5.158404    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.972617    4.564732   10.095203    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.240370    5.374877   12.225808    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.845019    5.359710   12.261817    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.151528    6.115528   14.392801    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.524099    6.128911   14.387612    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.498999    4.591115   16.508259    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.875815    4.599463   16.510426    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.191808    5.357412   18.630832    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.804966    5.338109   18.652271    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.127176    6.098540   20.793541    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.467605    6.098449   20.746874    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.305517   -0.229609    6.989848    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.799888    2.366686   10.224368    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.173625    3.126901   12.220309    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.812963    0.851163   12.259677    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.143767    1.597158   14.376878    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.447619    3.850464   14.371362    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503612    0.066614   16.548897    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.811048    2.331584   16.523821    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.106849    3.063741   18.669992    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.801532    0.847837   18.690808    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.114301    1.567087   20.899172    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.444723    3.842718   20.744173    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.156943    4.625182   10.108306    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.477299    5.377016   12.176596    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749275    6.123284   14.366981    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.119305    4.592953   16.514798    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.405312    5.344809   18.658556    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.724277    6.074690   20.701911    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.447639    1.918409   25.939162    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.599539    4.826975    5.302383    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.216885    3.394766   22.671091    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.430837    2.576263    8.234322    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.426526    5.880620    8.246837    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.749763   -0.202822   22.661390    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.161630    2.946656   22.714923    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.779037    2.551873    8.212713    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.309206    5.949775    8.245795    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.703125    0.296690   22.718974    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.504142    3.872082   26.425825    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.443189    0.566191    4.933122    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:57:29 -4527.531614  -2.91
iter:   2 06:58:18 -4527.791888  -3.62  -2.88
iter:   3 06:59:07 -4527.567317c -4.09  -2.75
iter:   4 07:00:02 -4527.551052c -4.81  -3.08
iter:   5 07:01:00 -4527.512726c -4.89  -3.15
iter:   6 07:01:54 -4527.524566c -5.06  -3.19
iter:   7 07:02:45 -4527.537480c -4.94  -3.48
iter:   8 07:03:35 -4527.525012c -5.83  -3.53
iter:   9 07:04:33 -4527.520995c -5.46  -3.72
iter:  10 07:05:24 -4527.530183c -5.70  -3.72
iter:  11 07:06:19 -4527.524541c -6.08  -3.69
iter:  12 07:07:14 -4527.525196c -5.84  -4.09c
iter:  13 07:08:06 -4527.525346c -6.22  -4.30c
iter:  14 07:09:04 -4527.525136c -6.53  -4.42c
iter:  15 07:09:56 -4527.524917c -7.07  -4.54c
iter:  16 07:10:44 -4527.524863c -7.89c -4.75c

Converged after 16 iterations.

Dipole moment: (1.663194, -0.403015, 0.485657) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +501.872077
Potential:     -535.251628
External:        +0.000000
XC:            -4493.069237
Entropy (-ST):   -0.613719
Local:           -0.769217
--------------------------
Free energy:   -4527.831723
Extrapolated:  -4527.524863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61007    1.36313
  0   338      0.76862    0.60962
  0   339      0.80122    0.48079
  0   340      0.88264    0.24592

  1   337      0.40955    1.88165
  1   338      0.42401    1.86448
  1   339      0.50329    1.72325
  1   340      0.60606    1.38043


Fermi level: 0.68617

No gap

Forces in eV/Ang:
  0 Cu   -0.01753    0.00598    0.01619
  1 Cu   -0.02786    0.01166    0.01200
  2 Cu    0.02180    0.00722    0.05604
  3 Cu    0.02707   -0.02060    0.02806
  4 Cu    0.00039    0.01746   -0.03294
  5 Cu    0.00083   -0.00861   -0.01539
  6 Cu   -0.02347   -0.00030   -0.00711
  7 Cu   -0.00528    0.00800   -0.02420
  8 Cu    0.00453    0.01670   -0.00338
  9 Cu    0.00407    0.00257    0.00739
 10 Cu    0.00375   -0.00525   -0.01138
 11 Cu   -0.00251   -0.01021   -0.00570
 12 Cu    0.00848    0.00929    0.00337
 13 Cu    0.01855    0.00507   -0.00523
 14 Cu   -0.00369    0.01188    0.00707
 15 Cu    0.01872   -0.00867   -0.01696
 16 Cu   -0.00744    0.01953    0.00704
 17 Cu   -0.00157    0.00518   -0.01799
 18 Cu   -0.00792   -0.01140   -0.01189
 19 Cu    0.00291    0.00791    0.00188
 20 Cu   -0.00676   -0.00256    0.02112
 21 Cu   -0.01053    0.00527    0.00505
 22 Cu    0.00478    0.00403   -0.01941
 23 Cu   -0.00437    0.00908    0.00306
 24 Cu    0.01933    0.03392    0.01150
 25 Cu   -0.03496   -0.00070    0.03614
 26 Cu   -0.00530   -0.01755   -0.00848
 27 Cu   -0.00745   -0.01280   -0.02847
 28 Cu   -0.01123    0.00328    0.01129
 29 Cu    0.00293   -0.01727   -0.01097
 30 Cu   -0.00434    0.01866    0.01734
 31 Cu    0.02708    0.00510   -0.00502
 32 Cu    0.00951    0.01697    0.01242
 33 Cu   -0.00191    0.00943   -0.00028
 34 Cu    0.01168   -0.01297    0.00274
 35 Cu   -0.00254   -0.02351   -0.00640
 36 Cu    0.01933    0.05232   -0.01690
 37 Cu   -0.02494    0.00217    0.01162
 38 Cu   -0.00780    0.00302   -0.00276
 39 Cu    0.00030   -0.01592   -0.01428
 40 Cu   -0.00727   -0.00915    0.00913
 41 Cu    0.00312   -0.00096    0.02148
 42 Cu    0.00737   -0.00174   -0.00302
 43 Cu   -0.00022    0.00169   -0.00515
 44 Cu    0.01331    0.01978   -0.01415
 45 Cu    0.00379   -0.00955    0.00304
 46 Cu   -0.02944    0.02075   -0.02841
 47 Cu    0.00826    0.00080    0.00140
 48 Cu   -0.00826   -0.02313    0.02401
 49 Cu   -0.01325   -0.00217   -0.01383
 50 Cu    0.00470    0.01562   -0.00320
 51 Cu   -0.00064    0.00202    0.01903
 52 Cu    0.01374    0.00374    0.01053
 53 Cu   -0.01813    0.00474   -0.02218
 54 Cl    0.03118   -0.00120    0.05538
 55 Cl   -0.02673   -0.02410   -0.02618
 56 Cl    0.01751   -0.01347   -0.00141
 57 Cl    0.02749   -0.00358   -0.01393
 58 Cl   -0.03730   -0.03586    0.02167
 59 Cl   -0.01390    0.00065    0.00809
 60 Cl    0.02483   -0.01159   -0.00605
 61 Cl    0.01940   -0.01466    0.01210
 62 Cl   -0.00425   -0.00111   -0.02980
 63 Cl   -0.02753   -0.01507    0.03205
 64 Cl    0.00028   -0.01056   -0.05329
 65 Cl    0.01269   -0.02803    0.00066

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.884326    0.068193   10.211409    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.299769    2.285747   10.260652    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.257104    0.094381   10.159436    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.613266    2.340972    9.992424    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.901932    3.111759   12.221952    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.590375    0.847110   12.214941    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.536103    3.108379   12.275548    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.234330    0.818491   12.291582    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515968    1.583929   14.425795    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.829632    3.854708   14.385891    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894067    1.597043   14.395697    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.209588    3.859296   14.373556    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.885409    0.071135   16.549966    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193115    2.337061   16.545213    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269714    0.072313   16.531830    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.570628    2.333342   16.529317    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.869662    3.070888   18.655907    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.572277    0.844262   18.713968    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.521401    3.073061   18.676672    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.198406    0.833345   18.720928    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.501346    1.587836   20.914638    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.801291    3.848669   20.782471    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.878190    1.599736   20.901599    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.199589    3.887752   20.674188    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.493923    2.717609    5.149092    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.962278    4.566925   10.095331    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.237745    5.370414   12.227986    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.841433    5.360576   12.262609    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.152086    6.117110   14.395760    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.524173    6.128759   14.390303    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.499633    4.594121   16.512812    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.879720    4.599028   16.509645    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.194101    5.360599   18.633217    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.807019    5.339478   18.656796    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.128870    6.098415   20.797284    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.466902    6.103522   20.746967    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.306063   -0.209983    6.977571    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.794346    2.360803   10.225027    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.168486    3.126776   12.219978    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.812498    0.848635   12.263278    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.144451    1.597071   14.377743    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.446371    3.850175   14.371830    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507269    0.068017   16.551993    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.812818    2.331917   16.523794    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.108403    3.069145   18.663522    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.801129    0.849959   18.695247    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.107726    1.571217   20.890064    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.443259    3.843378   20.739111    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.152728    4.621070   10.115896    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.474912    5.373626   12.181425    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750895    6.124571   14.372158    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.119293    4.595149   16.514359    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.407269    5.346156   18.656631    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.723004    6.075035   20.700641    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.457761    1.910381   25.962832    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.600326    4.818923    5.282333    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.225022    3.385728   22.669743    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.440923    2.578672    8.227297    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.442437    5.878515    8.247046    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.742816   -0.205578   22.665694    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.177915    2.932810   22.704683    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.789952    2.550633    8.219538    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.297384    5.957537    8.243402    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.675694    0.293777   22.719075    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.504724    3.869927   26.425574    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.447405    0.558484    4.917294    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:12:02 -4527.620968  -3.09
iter:   2 07:12:50 -4527.705575  -3.60  -2.85
iter:   3 07:13:39 -4527.551147c -4.42  -2.54
iter:   4 07:14:34 -4527.538093c -4.62  -3.09
iter:   5 07:15:22 -4527.519522c -4.55  -3.27
iter:   6 07:16:10 -4527.529024c -5.30  -3.37
iter:   7 07:16:59 -4527.541044c -5.23  -3.63
iter:   8 07:17:47 -4527.539964c -5.44  -3.63
iter:   9 07:18:46 -4527.530371c -5.96  -3.79
iter:  10 07:19:38 -4527.532831c -6.47  -3.97
iter:  11 07:20:31 -4527.529926c -6.04  -4.09c
iter:  12 07:21:21 -4527.532110c -6.43  -4.29c
iter:  13 07:22:13 -4527.530851c -7.38  -4.45c
iter:  14 07:23:08 -4527.530906c -7.05  -4.59c
iter:  15 07:23:54 -4527.530981c -7.97c -4.81c

Converged after 15 iterations.

Dipole moment: (2.044714, -0.674775, 0.494123) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +501.956163
Potential:     -535.333347
External:        +0.000000
XC:            -4493.077671
Entropy (-ST):   -0.614505
Local:           -0.768874
--------------------------
Free energy:   -4527.838234
Extrapolated:  -4527.530981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61056    1.36172
  0   338      0.76833    0.61152
  0   339      0.80256    0.47647
  0   340      0.88230    0.24700

  1   337      0.40901    1.88241
  1   338      0.42332    1.86555
  1   339      0.50355    1.72300
  1   340      0.60936    1.36691


Fermi level: 0.68633

No gap

Forces in eV/Ang:
  0 Cu   -0.00066   -0.00843   -0.01313
  1 Cu   -0.02699    0.00560    0.00122
  2 Cu    0.00878   -0.00911    0.01568
  3 Cu    0.02987   -0.00097    0.02545
  4 Cu   -0.00558    0.00287   -0.01547
  5 Cu    0.00559   -0.00203    0.00871
  6 Cu   -0.01456   -0.00004   -0.00159
  7 Cu   -0.00639    0.00717   -0.00864
  8 Cu    0.00213    0.00498   -0.01252
  9 Cu    0.00497    0.00058   -0.00438
 10 Cu    0.00801   -0.00539   -0.01373
 11 Cu   -0.00662   -0.00870   -0.00372
 12 Cu    0.00932    0.00725   -0.00245
 13 Cu    0.00690    0.00379   -0.00377
 14 Cu   -0.00899    0.00892   -0.00656
 15 Cu    0.01505   -0.00358   -0.00475
 16 Cu   -0.00717    0.01269    0.00323
 17 Cu    0.00204   -0.00478   -0.00297
 18 Cu   -0.00969   -0.00549   -0.01308
 19 Cu   -0.00675    0.00271   -0.00559
 20 Cu   -0.00540   -0.00224   -0.00384
 21 Cu   -0.00908    0.00945   -0.00559
 22 Cu   -0.00183    0.00417   -0.00803
 23 Cu    0.00207    0.00327   -0.00439
 24 Cu    0.02885   -0.02535   -0.00172
 25 Cu   -0.02075    0.00837    0.01500
 26 Cu   -0.00486   -0.00714   -0.00724
 27 Cu   -0.00394   -0.01433   -0.01845
 28 Cu   -0.01117    0.00860   -0.00247
 29 Cu    0.00211   -0.01205   -0.01290
 30 Cu    0.00139    0.01150    0.01310
 31 Cu    0.01708    0.01479    0.00134
 32 Cu    0.00620    0.01590    0.00141
 33 Cu   -0.00237    0.01876   -0.00789
 34 Cu   -0.00357   -0.00782    0.00664
 35 Cu   -0.00113   -0.02150   -0.00553
 36 Cu    0.01182    0.02809    0.01226
 37 Cu   -0.02394    0.00396    0.00762
 38 Cu   -0.00001   -0.01070    0.01301
 39 Cu   -0.00583   -0.01665   -0.01215
 40 Cu   -0.00845   -0.00989    0.00327
 41 Cu    0.01109    0.00263    0.01668
 42 Cu    0.00301   -0.00467   -0.00864
 43 Cu    0.00127    0.00530   -0.00067
 44 Cu    0.00656    0.00893    0.00076
 45 Cu    0.00719   -0.00296   -0.00518
 46 Cu   -0.00700    0.01294   -0.02236
 47 Cu    0.00971   -0.00066    0.00341
 48 Cu   -0.00935   -0.01620    0.00156
 49 Cu   -0.01313    0.01721   -0.01049
 50 Cu   -0.00051    0.01023   -0.01390
 51 Cu    0.00847    0.00227    0.02142
 52 Cu    0.01078    0.00777    0.01158
 53 Cu   -0.01293    0.01855   -0.00818
 54 Cl    0.03153    0.00548    0.05345
 55 Cl   -0.02862    0.01178   -0.00903
 56 Cl    0.00866   -0.01736    0.00028
 57 Cl    0.02787    0.00188   -0.00402
 58 Cl   -0.05319   -0.01451    0.03816
 59 Cl   -0.00673    0.00393   -0.01125
 60 Cl    0.00989   -0.00048    0.04083
 61 Cl    0.00510   -0.01183    0.00342
 62 Cl    0.01494   -0.01211    0.01598
 63 Cl   -0.00056   -0.02967    0.04456
 64 Cl    0.00105   -0.00910   -0.05089
 65 Cl    0.00958    0.02326   -0.03766

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.882288    0.065793   10.208744    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.290649    2.291445   10.259708    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.258320    0.090906   10.164617    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.616499    2.336673    9.996521    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.898094    3.113540   12.219080    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.590054    0.846223   12.215427    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.532072    3.107626   12.273776    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.233482    0.819192   12.286806    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516085    1.586404   14.423407    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828876    3.855030   14.386867    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895274    1.595617   14.392932    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.208356    3.857848   14.371376    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888876    0.073095   16.551146    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198361    2.337692   16.544471    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271537    0.074534   16.534282    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.576000    2.334373   16.525101    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.870984    3.075245   18.654595    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.572944    0.846792   18.709093    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.521830    3.073565   18.677572    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199967    0.834737   18.722287    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.497933    1.587533   20.919938    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.799026    3.849706   20.782874    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.876022    1.598570   20.892679    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.197552    3.891410   20.673182    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.493898    2.713082    5.143656    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.951022    4.572381   10.095205    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.234529    5.366970   12.227848    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.837622    5.359506   12.260350    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.151166    6.119376   14.396470    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.524320    6.126518   14.390238    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500110    4.596749   16.515530    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.885161    4.600127   16.508737    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196954    5.364881   18.634533    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.808107    5.341610   18.658303    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129847    6.095888   20.799196    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.466862    6.105956   20.749783    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.310144   -0.189671    6.979052    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.787714    2.357628   10.226071    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.164575    3.126007   12.222114    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.811802    0.845261   12.264328    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.143962    1.594862   14.378968    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.446181    3.849952   14.374542    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510515    0.068655   16.552060    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814599    2.332427   16.523520    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.111002    3.072918   18.657930    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.800627    0.850319   18.696331    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.100722    1.575050   20.880347    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.442503    3.843402   20.740353    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.147957    4.616193   10.117974    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.470183    5.373987   12.183601    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751503    6.126680   14.373966    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.120097    4.597494   16.515768    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.410244    5.346735   18.656015    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.721580    6.076338   20.699889    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.468555    1.901929   25.997266    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.597216    4.814500    5.258911    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.224599    3.375419   22.667283    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.453738    2.585338    8.222393    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.445273    5.876972    8.249582    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.739385   -0.208936   22.666515    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.183061    2.926884   22.702387    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.800412    2.549410    8.226022    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.296081    5.963893    8.243230    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.664620    0.282060   22.726295    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.506052    3.867605   26.429258    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.450681    0.555882    4.906976    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:25:00 -4527.542667  -3.25
iter:   2 07:25:49 -4527.577121  -4.33  -3.18
iter:   3 07:26:37 -4527.529788c -4.96  -3.07
iter:   4 07:27:19 -4527.537667c -5.35  -3.29
iter:   5 07:28:03 -4527.545776c -4.74  -3.35
iter:   6 07:28:56 -4527.533520c -5.43  -3.49
iter:   7 07:29:51 -4527.535291c -5.34  -3.74
iter:   8 07:30:40 -4527.534398c -6.15  -3.91
iter:   9 07:31:32 -4527.536429c -5.98  -3.97
iter:  10 07:32:27 -4527.535407c -6.30  -4.26c
iter:  11 07:33:20 -4527.534507c -7.14  -4.37c
iter:  12 07:34:08 -4527.535319c -7.07  -4.33c
iter:  13 07:34:59 -4527.535352c -7.35  -4.54c
iter:  14 07:35:49 -4527.535638c -7.48c -4.61c

Converged after 14 iterations.

Dipole moment: (1.795886, -0.921785, 0.497585) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +501.717903
Potential:     -535.152391
External:        +0.000000
XC:            -4493.021837
Entropy (-ST):   -0.615203
Local:           -0.771711
--------------------------
Free energy:   -4527.843240
Extrapolated:  -4527.535638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60671    1.35863
  0   338      0.76368    0.61191
  0   339      0.79874    0.47383
  0   340      0.87686    0.24892

  1   337      0.40467    1.88217
  1   338      0.41911    1.86511
  1   339      0.49791    1.72556
  1   340      0.60489    1.36653


Fermi level: 0.68177

No gap

Forces in eV/Ang:
  0 Cu    0.00339   -0.00273   -0.00088
  1 Cu   -0.00216   -0.00250    0.00912
  2 Cu    0.00312   -0.00137   -0.00393
  3 Cu    0.00910    0.01265    0.01890
  4 Cu   -0.01022   -0.00256    0.00523
  5 Cu    0.00592   -0.00560    0.01223
  6 Cu   -0.00129   -0.00155    0.00561
  7 Cu   -0.00852    0.00466    0.00059
  8 Cu    0.00290   -0.00893   -0.00761
  9 Cu    0.00762    0.00192   -0.00761
 10 Cu    0.00329   -0.00013   -0.00853
 11 Cu   -0.00364   -0.00082    0.00771
 12 Cu    0.00220    0.00264   -0.01206
 13 Cu   -0.00699    0.00276   -0.00262
 14 Cu   -0.00534    0.00658   -0.01997
 15 Cu    0.00324    0.00068    0.00756
 16 Cu   -0.00565   -0.00048   -0.00215
 17 Cu    0.00403   -0.00815    0.01452
 18 Cu   -0.00365   -0.00247   -0.01399
 19 Cu   -0.00831   -0.00160   -0.01404
 20 Cu   -0.00102   -0.00133    0.00117
 21 Cu   -0.00671    0.00869   -0.01006
 22 Cu   -0.00303    0.00850    0.01089
 23 Cu    0.00624   -0.01286    0.01354
 24 Cu    0.02741   -0.02003   -0.01680
 25 Cu   -0.00603    0.00741    0.00543
 26 Cu   -0.00253    0.00391   -0.00199
 27 Cu    0.00092   -0.01084   -0.00629
 28 Cu   -0.00645    0.00077   -0.01269
 29 Cu   -0.00055   -0.00326   -0.00811
 30 Cu    0.01077    0.00357    0.00158
 31 Cu   -0.00060    0.01636    0.00545
 32 Cu    0.00101    0.00627    0.00176
 33 Cu   -0.00037    0.01854   -0.00559
 34 Cu   -0.01065    0.00375    0.00793
 35 Cu   -0.01173   -0.01708   -0.02300
 36 Cu   -0.00260    0.00808    0.00058
 37 Cu   -0.01245   -0.00118   -0.00265
 38 Cu    0.00302   -0.01617    0.01123
 39 Cu   -0.00730   -0.00547   -0.01237
 40 Cu   -0.00104    0.00108   -0.00309
 41 Cu    0.00881    0.00759    0.00246
 42 Cu   -0.00364   -0.00321   -0.01010
 43 Cu    0.00355    0.00932   -0.00116
 44 Cu   -0.00443    0.00039    0.01867
 45 Cu    0.00825    0.00981   -0.01321
 46 Cu    0.01699   -0.00209   -0.00774
 47 Cu    0.01098   -0.00046   -0.00824
 48 Cu   -0.00773   -0.01954   -0.00080
 49 Cu   -0.01006    0.01383   -0.00860
 50 Cu   -0.00560   -0.00413   -0.01855
 51 Cu    0.01460   -0.00164    0.01017
 52 Cu    0.00113    0.01042    0.01334
 53 Cu   -0.00836    0.03053    0.01896
 54 Cl    0.02323   -0.00753    0.02870
 55 Cl   -0.02398    0.02712    0.00815
 56 Cl    0.00668   -0.01798    0.00753
 57 Cl    0.02586   -0.00028   -0.02017
 58 Cl   -0.04638   -0.00470    0.00477
 59 Cl   -0.00371    0.00277   -0.00470
 60 Cl    0.01108   -0.00005    0.03702
 61 Cl    0.00409   -0.00732    0.01010
 62 Cl    0.01587   -0.01927    0.02324
 63 Cl   -0.00135   -0.03294    0.01579
 64 Cl    0.00301    0.00579   -0.04529
 65 Cl    0.00516    0.00508    0.00743

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.881613    0.062934   10.207772    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.285349    2.293927   10.263474    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.260254    0.089289   10.165898    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.620717    2.334774   10.003591    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.895236    3.115409   12.219130    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.590898    0.844357   12.217148    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.529905    3.107357   12.273919    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.231752    0.819178   12.284481    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516526    1.587345   14.419936    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.829831    3.855296   14.387193    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895956    1.594427   14.390107    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207307    3.857064   14.370584    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890454    0.074935   16.549722    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200562    2.338698   16.542429    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271728    0.076911   16.532975    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579863    2.334996   16.523775    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.870879    3.078272   18.654317    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.573484    0.848241   18.708319    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.520877    3.073061   18.674639    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199206    0.835415   18.720885    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.496460    1.586072   20.922619    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.796862    3.849524   20.780627    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.876311    1.599148   20.890734    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.197104    3.890321   20.675585    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.502724    2.712902    5.150361    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.944426    4.576104   10.097719    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.233142    5.365796   12.226698    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.835866    5.356337   12.257133    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.149510    6.119939   14.395488    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.524393    6.123699   14.388359    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.501124    4.599877   16.516619    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889038    4.603128   16.509036    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198866    5.368428   18.636246    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.808601    5.344654   18.658012    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129467    6.094745   20.800981    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.466143    6.105383   20.747313    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.309605   -0.181911    6.982614    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.783888    2.358624   10.227111    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.163381    3.123887   12.225246    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.810793    0.842967   12.261590    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.143677    1.593112   14.379296    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.447178    3.850497   14.377862    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511427    0.068785   16.549527    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815698    2.333851   16.522234    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.111755    3.075243   18.656562    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.800896    0.850906   18.694310    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.097991    1.577219   20.874499    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.444179    3.843886   20.740369    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.144978    4.610346   10.117886    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.465826    5.375383   12.183763    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751059    6.127767   14.371461    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121949    4.598634   16.518726    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.412498    5.348869   18.657712    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.720069    6.081568   20.704138    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.479422    1.899469   26.002473    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.585542    4.816516    5.261824    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.227947    3.373635   22.665617    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.462158    2.581885    8.220764    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.437956    5.870550    8.249749    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.735196   -0.207879   22.666897    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.188838    2.929241   22.705523    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.807001    2.540906    8.231420    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.293504    5.960124    8.244469    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.661329    0.273968   22.734276    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.506642    3.869700   26.406517    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.451577    0.555864    4.907246    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:37:07 -4527.590561  -3.44
iter:   2 07:37:55 -4527.805862  -3.59  -2.83
iter:   3 07:38:44 -4527.543176c -4.24  -2.68
iter:   4 07:39:32 -4527.536916c -5.18  -3.45
iter:   5 07:40:21 -4527.551952c -5.07  -3.46
iter:   6 07:41:17 -4527.540483c -5.28  -3.57
iter:   7 07:42:09 -4527.539236c -6.32  -3.64
iter:   8 07:42:57 -4527.539833c -5.41  -3.76
iter:   9 07:43:45 -4527.538023c -5.96  -4.05c
iter:  10 07:44:33 -4527.539782c -6.79  -4.04c
iter:  11 07:45:21 -4527.539476c -6.54  -4.22c
iter:  12 07:46:09 -4527.538814c -6.83  -4.36c
iter:  13 07:46:57 -4527.539573c -6.70  -4.26c
iter:  14 07:47:46 -4527.539462c -7.54c -4.60c

Converged after 14 iterations.

Dipole moment: (1.482766, -1.172021, 0.491393) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +501.413272
Potential:     -534.903936
External:        +0.000000
XC:            -4492.967352
Entropy (-ST):   -0.615911
Local:           -0.773490
--------------------------
Free energy:   -4527.847418
Extrapolated:  -4527.539462

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60340    1.35602
  0   338      0.75954    0.61293
  0   339      0.79551    0.47141
  0   340      0.87198    0.25105

  1   337      0.40068    1.88228
  1   338      0.41565    1.86456
  1   339      0.49359    1.72656
  1   340      0.60071    1.36773


Fermi level: 0.67787

No gap

Forces in eV/Ang:
  0 Cu    0.00765   -0.00098   -0.00493
  1 Cu    0.00600   -0.00148   -0.01587
  2 Cu   -0.00404    0.00516   -0.01888
  3 Cu   -0.00791    0.01450    0.00413
  4 Cu   -0.01149   -0.00256    0.02018
  5 Cu   -0.00036   -0.00735    0.00750
  6 Cu    0.00594   -0.00340    0.01123
  7 Cu   -0.00642    0.00050    0.00992
  8 Cu    0.00305   -0.01412    0.00267
  9 Cu    0.00522    0.00149   -0.00368
 10 Cu   -0.00170    0.00499    0.00200
 11 Cu    0.00243    0.00423    0.01386
 12 Cu   -0.00120   -0.00246   -0.01326
 13 Cu   -0.00986    0.00298   -0.00071
 14 Cu    0.00188    0.00216   -0.01821
 15 Cu   -0.00706    0.00533    0.01128
 16 Cu    0.00367   -0.00501   -0.00352
 17 Cu    0.00522   -0.00285    0.00865
 18 Cu   -0.00102    0.00770    0.00383
 19 Cu   -0.00123   -0.00023   -0.00552
 20 Cu    0.00226    0.00391    0.00361
 21 Cu    0.00203    0.00723   -0.00227
 22 Cu   -0.00882    0.00178    0.01737
 23 Cu    0.00326    0.00129   -0.00230
 24 Cu    0.01076   -0.01398   -0.02865
 25 Cu   -0.00074    0.00138   -0.00127
 26 Cu   -0.00429    0.00601    0.00439
 27 Cu    0.00151   -0.00485    0.00730
 28 Cu   -0.00013   -0.00439   -0.01279
 29 Cu   -0.00266    0.00492   -0.00011
 30 Cu    0.01434   -0.00473   -0.00428
 31 Cu   -0.01013    0.01051    0.00671
 32 Cu   -0.00976   -0.00661    0.00543
 33 Cu    0.00431    0.00873   -0.00265
 34 Cu   -0.01605    0.00889    0.00973
 35 Cu   -0.00953   -0.00565   -0.00252
 36 Cu   -0.01555   -0.00544    0.00854
 37 Cu   -0.01076   -0.01173   -0.00332
 38 Cu    0.00005   -0.01450    0.00717
 39 Cu   -0.00612    0.00241   -0.00370
 40 Cu    0.00453    0.00874   -0.00668
 41 Cu    0.00128    0.00762   -0.00597
 42 Cu   -0.00467    0.00182   -0.00399
 43 Cu    0.00460    0.00955   -0.00112
 44 Cu   -0.00758   -0.00108    0.01949
 45 Cu    0.00348    0.01275   -0.00390
 46 Cu    0.02697   -0.00480    0.00542
 47 Cu    0.00532    0.00448   -0.00735
 48 Cu   -0.00768   -0.01086   -0.00534
 49 Cu   -0.00744    0.00353   -0.00316
 50 Cu   -0.00639   -0.01152   -0.01061
 51 Cu    0.01317   -0.00063   -0.00423
 52 Cu   -0.00200    0.01126    0.01097
 53 Cu    0.00235    0.00891    0.00519
 54 Cl    0.02390   -0.03026    0.02403
 55 Cl   -0.01383    0.01393    0.00131
 56 Cl   -0.00137   -0.02404   -0.00374
 57 Cl    0.02669   -0.00205   -0.01545
 58 Cl   -0.02414    0.00049   -0.00839
 59 Cl   -0.00393    0.00592   -0.02270
 60 Cl    0.00701   -0.00965    0.02882
 61 Cl    0.01084   -0.00561    0.00307
 62 Cl    0.01007   -0.00969    0.02194
 63 Cl   -0.00097   -0.02110    0.00184
 64 Cl    0.00468    0.03582   -0.04224
 65 Cl    0.01192    0.01319    0.01765

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.880994    0.060313   10.206881    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.280490    2.296202   10.266926    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.262028    0.087806   10.167073    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.624584    2.333033   10.010071    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.892617    3.117123   12.219177    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.591670    0.842647   12.218726    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.527918    3.107110   12.274049    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.230165    0.819164   12.282349    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516930    1.588208   14.416754    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.830706    3.855539   14.387492    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896582    1.593336   14.387517    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206346    3.856346   14.369858    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891901    0.076622   16.548417    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202580    2.339620   16.540557    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271902    0.079091   16.531777    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583405    2.335566   16.522559    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.870783    3.081047   18.654062    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.573979    0.849570   18.707610    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.520004    3.072598   18.671951    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.198509    0.836036   18.719599    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.495110    1.584733   20.925077    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.794878    3.849357   20.778568    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.876576    1.599677   20.888950    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.196694    3.889322   20.677787    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510814    2.712738    5.156508    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.938380    4.579517   10.100024    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.231870    5.364720   12.225645    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.834256    5.353433   12.254184    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.147991    6.120454   14.394588    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.524460    6.121115   14.386637    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.502053    4.602745   16.517617    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892592    4.605880   16.509311    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200619    5.371679   18.637816    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.809054    5.347444   18.657745    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129119    6.093697   20.802617    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.465484    6.104858   20.745048    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.309111   -0.174797    6.985879    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.780380    2.359537   10.228064    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.162288    3.121944   12.228116    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.809868    0.840864   12.259081    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.143416    1.591507   14.379597    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.448092    3.850997   14.380906    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.512262    0.068903   16.547205    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816705    2.335156   16.521054    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.112446    3.077374   18.655307    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.801143    0.851444   18.692458    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.095488    1.579207   20.869139    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.445716    3.844329   20.740384    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.142247    4.604986   10.117806    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.461832    5.376663   12.183911    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750652    6.128764   14.369164    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123647    4.599680   16.521437    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.414563    5.350825   18.659268    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.718684    6.086363   20.708033    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.489383    1.897214   26.007247    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.574842    4.818363    5.264495    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.231016    3.372000   22.664090    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.469877    2.578720    8.219271    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.431248    5.864663    8.249902    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.731356   -0.206909   22.667247    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.194133    2.931403   22.708397    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.813042    2.533110    8.236369    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.291142    5.956669    8.245605    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.658312    0.266550   22.741592    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.507182    3.871621   26.385670    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.452399    0.555846    4.907493    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:49:02 -4527.643975  -3.44
iter:   2 07:49:50 -4527.970384  -3.34  -2.72
iter:   3 07:50:38 -4527.551987  -3.99  -2.56
iter:   4 07:51:25 -4527.529500  -4.95  -3.42
iter:   5 07:52:14 -4527.539486c -5.61  -3.38
iter:   6 07:53:01 -4527.540870c -4.98  -3.54
iter:   7 07:53:50 -4527.537367c -5.90  -3.72
iter:   8 07:54:37 -4527.540710c -5.51  -3.74
iter:   9 07:55:26 -4527.540024c -6.01  -4.01c
iter:  10 07:56:14 -4527.540922c -6.49  -4.19c
iter:  11 07:57:01 -4527.540430c -6.89  -4.30c
iter:  12 07:57:52 -4527.540690c -6.80  -4.49c
iter:  13 07:58:41 -4527.540390c -7.51c -4.65c

Converged after 13 iterations.

Dipole moment: (1.215756, -1.389390, 0.489435) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +501.177835
Potential:     -534.717331
External:        +0.000000
XC:            -4492.920385
Entropy (-ST):   -0.617158
Local:           -0.771929
--------------------------
Free energy:   -4527.848969
Extrapolated:  -4527.540390

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60148    1.35386
  0   338      0.75678    0.61438
  0   339      0.79357    0.46967
  0   340      0.86843    0.25355

  1   337      0.39791    1.88266
  1   338      0.41406    1.86350
  1   339      0.49127    1.72631
  1   340      0.59777    1.36997


Fermi level: 0.67545

No gap

Forces in eV/Ang:
  0 Cu    0.01276    0.00093   -0.00732
  1 Cu    0.01405   -0.00080   -0.03584
  2 Cu   -0.00917    0.01029   -0.03074
  3 Cu   -0.02112    0.01691   -0.00651
  4 Cu   -0.01160   -0.00272    0.03404
  5 Cu   -0.00540   -0.00935    0.00435
  6 Cu    0.01136   -0.00366    0.01538
  7 Cu   -0.00509   -0.00431    0.01579
  8 Cu    0.00237   -0.01875    0.00754
  9 Cu    0.00326    0.00156   -0.00292
 10 Cu   -0.00540    0.00903    0.00831
 11 Cu    0.00751    0.00905    0.01556
 12 Cu   -0.00532   -0.00608   -0.01612
 13 Cu   -0.01257    0.00374   -0.00174
 14 Cu    0.00843   -0.00115   -0.01913
 15 Cu   -0.01558    0.00850    0.01245
 16 Cu    0.01095   -0.00817   -0.00664
 17 Cu    0.00551    0.00248    0.00170
 18 Cu    0.00113    0.01661    0.01667
 19 Cu    0.00506    0.00047   -0.00187
 20 Cu    0.00534    0.00792    0.00613
 21 Cu    0.01188    0.00602    0.00172
 22 Cu   -0.01166   -0.00490    0.02322
 23 Cu    0.00075    0.01024   -0.01688
 24 Cu   -0.00067   -0.00474   -0.03385
 25 Cu    0.00364   -0.00524   -0.00520
 26 Cu   -0.00482    0.00688    0.00756
 27 Cu    0.00118    0.00033    0.01570
 28 Cu    0.00449   -0.00854   -0.01565
 29 Cu   -0.00479    0.01189    0.00288
 30 Cu    0.01688   -0.01068   -0.01296
 31 Cu   -0.01778    0.00682    0.00656
 32 Cu   -0.02033   -0.01803    0.00796
 33 Cu    0.00834    0.00015   -0.00222
 34 Cu   -0.02392    0.01362    0.01021
 35 Cu   -0.00460    0.00439    0.01316
 36 Cu   -0.02809   -0.01864    0.01560
 37 Cu   -0.01133   -0.01997   -0.00219
 38 Cu   -0.00244   -0.01497    0.00344
 39 Cu   -0.00581    0.00867    0.00051
 40 Cu    0.00978    0.01432   -0.01181
 41 Cu   -0.00410    0.00828   -0.01719
 42 Cu   -0.00488    0.00624   -0.00169
 43 Cu    0.00555    0.00941   -0.00435
 44 Cu   -0.01040   -0.00248    0.01793
 45 Cu   -0.00082    0.01504   -0.00046
 46 Cu    0.03454   -0.00600    0.01608
 47 Cu   -0.00152    0.00849   -0.00864
 48 Cu   -0.00656   -0.00346   -0.00906
 49 Cu   -0.00604   -0.00376   -0.00019
 50 Cu   -0.00628   -0.01835   -0.00746
 51 Cu    0.01327    0.00065   -0.01745
 52 Cu   -0.00403    0.01320    0.01001
 53 Cu    0.01102   -0.00592   -0.00626
 54 Cl    0.03132   -0.04838    0.02601
 55 Cl   -0.00118   -0.00211    0.00334
 56 Cl   -0.01396   -0.02838   -0.01467
 57 Cl    0.01988   -0.00188    0.00351
 58 Cl    0.00470    0.00652   -0.01764
 59 Cl   -0.00273    0.00847   -0.04109
 60 Cl    0.00201   -0.01910    0.02477
 61 Cl    0.01681   -0.00469    0.00686
 62 Cl    0.00276   -0.00057    0.02816
 63 Cl    0.00136   -0.00301   -0.01094
 64 Cl    0.00611    0.06026   -0.05332
 65 Cl    0.01593    0.02055    0.03218

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.881691    0.056457   10.203780    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.274973    2.299783   10.268556    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.262601    0.086179   10.165987    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.626029    2.331286   10.016343    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.887486    3.118189   12.222352    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.591842    0.839094   12.219677    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.525645    3.106290   12.276708    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.228242    0.819102   12.280458    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517745    1.587306   14.415475    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.831785    3.856322   14.387840    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896925    1.593115   14.384980    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205546    3.856362   14.371566    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893806    0.077962   16.545929    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203871    2.340973   16.539170    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273418    0.081664   16.529469    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586263    2.336815   16.521525    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.872023    3.083272   18.651969    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575563    0.850205   18.707092    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.519746    3.073805   18.670488    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199253    0.837782   18.719548    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.493152    1.585823   20.933800    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.794590    3.850529   20.774378    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.874736    1.600242   20.887238    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.196172    3.890519   20.675752    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.519111    2.713108    5.159861    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.931227    4.580858   10.102409    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.229246    5.363755   12.225625    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.832312    5.350392   12.252872    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.146741    6.121042   14.392451    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.523880    6.119662   14.385232    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505129    4.604715   16.518308    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894778    4.609747   16.510544    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200924    5.374157   18.640485    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.810210    5.351461   18.657693    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.126209    6.093873   20.805091    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.464210    6.104735   20.750932    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.305038   -0.170745    6.992193    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.774066    2.357125   10.231463    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.160119    3.117945   12.232182    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.808443    0.838677   12.257823    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.144344    1.591276   14.378823    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.448351    3.853118   14.382267    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.513429    0.070104   16.546272    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819247    2.337650   16.519848    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.112973    3.079720   18.654684    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.801329    0.854725   18.692426    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.095826    1.581501   20.862675    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.447294    3.845702   20.736886    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.138241    4.597618   10.118952    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.456634    5.378130   12.184070    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749606    6.128093   14.367337    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127402    4.601248   16.522641    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.416353    5.354594   18.661653    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.717762    6.090483   20.709427    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.506159    1.895220   26.010784    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.562276    4.820662    5.271275    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.236994    3.366463   22.657248    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.480417    2.574030    8.218361    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.426890    5.857630    8.248033    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.727121   -0.204252   22.663803    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.200617    2.929958   22.710582    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.824010    2.523610    8.245138    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.283622    5.951680    8.250386    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.651107    0.258519   22.747637    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.507947    3.878699   26.345078    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.457943    0.557683    4.911503    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:59:46 -4527.561687  -3.34
iter:   2 08:00:27 -4527.594743  -4.16  -3.06
iter:   3 08:01:08 -4527.536809c -4.90  -3.02
iter:   4 08:01:49 -4527.550200c -5.37  -3.28
iter:   5 08:02:33 -4527.539006c -4.57  -3.34
iter:   6 08:03:16 -4527.547914c -5.50  -3.54
iter:   7 08:04:10 -4527.544678c -5.33  -3.68
iter:   8 08:05:06 -4527.545539c -6.02  -3.92
iter:   9 08:05:58 -4527.542517c -5.92  -3.99
iter:  10 08:06:47 -4527.543863c -6.63  -4.01c
iter:  11 08:07:36 -4527.543829c -6.44  -4.39c
iter:  12 08:08:24 -4527.543573c -6.84  -4.49c
iter:  13 08:09:14 -4527.543994c -7.82c -4.61c

Converged after 13 iterations.

Dipole moment: (1.329462, -1.521896, 0.489483) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +501.508153
Potential:     -534.991466
External:        +0.000000
XC:            -4492.989087
Entropy (-ST):   -0.616328
Local:           -0.763431
--------------------------
Free energy:   -4527.852159
Extrapolated:  -4527.543994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60288    1.35255
  0   338      0.75746    0.61617
  0   339      0.79551    0.46667
  0   340      0.86911    0.25447

  1   337      0.39828    1.88347
  1   338      0.41370    1.86534
  1   339      0.49152    1.72831
  1   340      0.59982    1.36585


Fermi level: 0.67655

No gap

Forces in eV/Ang:
  0 Cu    0.01172    0.00795    0.00207
  1 Cu    0.02189   -0.00495   -0.01590
  2 Cu   -0.00484    0.01428   -0.02339
  3 Cu   -0.02113    0.01051   -0.00165
  4 Cu    0.00344   -0.00406    0.02792
  5 Cu   -0.00625   -0.00934   -0.00736
  6 Cu    0.00628   -0.00460    0.01312
  7 Cu   -0.00583   -0.00118    0.01480
  8 Cu    0.00162   -0.01395    0.01378
  9 Cu   -0.00309   -0.00239    0.00409
 10 Cu   -0.00556    0.01119    0.02084
 11 Cu    0.01415    0.00866    0.01579
 12 Cu   -0.00771   -0.00729   -0.01030
 13 Cu   -0.00791    0.00414   -0.00135
 14 Cu    0.00713   -0.00821   -0.00764
 15 Cu   -0.01990    0.00987    0.01395
 16 Cu    0.00917   -0.01357   -0.00641
 17 Cu    0.00116   -0.00001   -0.00244
 18 Cu    0.00498    0.01684    0.02036
 19 Cu    0.00993    0.00331    0.00411
 20 Cu    0.01337    0.00946   -0.00514
 21 Cu    0.00821   -0.00329    0.00638
 22 Cu   -0.00106    0.00639    0.01730
 23 Cu    0.00002   -0.00643    0.01488
 24 Cu   -0.01227    0.02520   -0.02911
 25 Cu    0.00566   -0.01238    0.00812
 26 Cu   -0.00454    0.00461    0.00592
 27 Cu   -0.00159    0.00623    0.01416
 28 Cu    0.00639   -0.00808   -0.00660
 29 Cu   -0.00547    0.01460    0.00925
 30 Cu    0.00887   -0.01035   -0.01020
 31 Cu   -0.01466    0.00048    0.00669
 32 Cu   -0.01205   -0.00903   -0.00557
 33 Cu    0.00318   -0.00547   -0.00162
 34 Cu   -0.00294    0.01724   -0.00461
 35 Cu   -0.02667    0.00119   -0.03339
 36 Cu   -0.03253   -0.01538   -0.00235
 37 Cu   -0.00355   -0.01952   -0.01384
 38 Cu   -0.00477   -0.00584   -0.00722
 39 Cu   -0.00422    0.00683    0.00879
 40 Cu    0.00618    0.01246   -0.00665
 41 Cu   -0.00635    0.00152   -0.01239
 42 Cu   -0.00240    0.01248    0.00119
 43 Cu   -0.00136    0.00302   -0.00330
 44 Cu   -0.00827   -0.00239    0.00504
 45 Cu   -0.00243    0.01081   -0.00016
 46 Cu    0.02402   -0.01027    0.02123
 47 Cu    0.00332    0.01711   -0.00970
 48 Cu   -0.00793    0.00669   -0.01271
 49 Cu   -0.00099   -0.01432   -0.00252
 50 Cu   -0.00172   -0.01290    0.00120
 51 Cu    0.00479    0.00335   -0.02026
 52 Cu   -0.01100    0.01112   -0.00206
 53 Cu    0.01237   -0.00466    0.00037
 54 Cl    0.03576   -0.02578    0.02917
 55 Cl    0.00491   -0.02064   -0.00307
 56 Cl   -0.03144   -0.02941    0.01087
 57 Cl    0.01254   -0.00544   -0.02776
 58 Cl   -0.00652   -0.00511   -0.01015
 59 Cl    0.01839    0.01465    0.03631
 60 Cl   -0.00200    0.00100   -0.01224
 61 Cl   -0.00349   -0.00190   -0.00637
 62 Cl    0.00616    0.00511    0.00465
 63 Cl    0.00700   -0.00309   -0.02154
 64 Cl    0.00744    0.03565   -0.07157
 65 Cl    0.01791    0.00119    0.04699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.884476    0.041030   10.191378    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.252905    2.314106   10.275073    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.264893    0.079669   10.161647    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.631809    2.324296   10.041431    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.866960    3.122455   12.235051    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.592531    0.824885   12.223482    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.516551    3.103010   12.287344    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.220546    0.818852   12.272896    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.521004    1.583699   14.410358    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.836099    3.859451   14.389231    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898299    1.592234   14.374830    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202342    3.856428   14.378400    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.901425    0.083323   16.535974    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.209035    2.346388   16.533621    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279479    0.091958   16.520238    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.597695    2.341811   16.517390    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.876981    3.092171   18.643595    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581899    0.852744   18.705021    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.518712    3.078632   18.664635    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.202228    0.844766   18.719342    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.485318    1.590180   20.968693    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.793439    3.855217   20.757621    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.867375    1.602501   20.880390    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.194086    3.895311   20.667609    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.552300    2.714586    5.173272    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.902612    4.586224   10.111946    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.218749    5.359897   12.225544    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.824536    5.338231   12.247623    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.141740    6.123394   14.383903    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.521563    6.113849   14.379608    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.517431    4.612598   16.521075    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.903521    4.625216   16.515478    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202144    5.384066   18.651158    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814836    5.367529   18.657484    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.114569    6.094578   20.814988    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.459114    6.104244   20.774468    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.288748   -0.154534    7.017447    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.748809    2.347478   10.245061    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.151447    3.101952   12.248448    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.802747    0.829927   12.252790    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.148055    1.590351   14.375728    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.449387    3.861601   14.387711    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.518097    0.074905   16.542540    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.829412    2.347626   16.515023    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.115077    3.089104   18.652190    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802074    0.867852   18.692297    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.097178    1.590677   20.836818    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.453604    3.851195   20.722896    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.122217    4.568147   10.123535    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.435843    5.383999   12.184703    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745425    6.125411   14.360030    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.142422    4.607521   16.527457    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.423513    5.369671   18.671191    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.714075    6.106961   20.715002    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.573261    1.887244   26.024930    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.512012    4.829858    5.298397    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.260909    3.344313   22.629878    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.522575    2.555267    8.214718    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.409456    5.829496    8.240559    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.710178   -0.193623   22.650029    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.226551    2.924177   22.719319    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.867881    2.485613    8.280217    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.253543    5.931721    8.269508    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.622288    0.226393   22.771820    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.511006    3.907011   26.182710    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.480119    0.565028    4.927541    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:10:39 -4528.215580  -2.11
iter:   2 08:11:37 -4529.388267  -2.54  -2.29
iter:   3 08:12:43 -4527.685669  -3.18  -2.21
iter:   4 08:13:31 -4527.587303  -4.27  -2.67
iter:   5 08:14:21 -4527.645516c -3.69  -2.76
iter:   6 08:15:10 -4527.579846c -3.85  -2.52
iter:   7 08:16:00 -4527.728492c -3.85  -2.97
iter:   8 08:16:51 -4527.643699c -4.66  -2.85
iter:   9 08:17:39 -4527.609612c -4.48  -2.97
iter:  10 08:18:28 -4527.519699c -4.37  -2.96
iter:  11 08:19:25 -4527.523610c -5.61  -3.26
iter:  12 08:20:17 -4527.515046c -5.01  -3.33
iter:  13 08:21:05 -4527.552154c -4.92  -3.35
iter:  14 08:21:54 -4527.543743c -5.77  -3.44
iter:  15 08:22:47 -4527.529025c -5.75  -3.57
iter:  16 08:23:36 -4527.525642c -6.11  -3.90
iter:  17 08:24:25 -4527.524991c -6.25  -3.99
iter:  18 08:25:14 -4527.525221c -6.69  -4.11c
iter:  19 08:26:05 -4527.526636c -6.92  -4.21c
iter:  20 08:26:55 -4527.525873c -7.22  -4.40c
iter:  21 08:27:44 -4527.527469c -7.20  -4.45c
iter:  22 08:28:32 -4527.526426c -7.85c -4.50c

Converged after 22 iterations.

Dipole moment: (1.918608, -1.869624, 0.493101) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +502.523628
Potential:     -535.822757
External:        +0.000000
XC:            -4493.162293
Entropy (-ST):   -0.618107
Local:           -0.755951
--------------------------
Free energy:   -4527.835480
Extrapolated:  -4527.526426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60853    1.35109
  0   338      0.75941    0.63060
  0   339      0.80228    0.46148
  0   340      0.87128    0.26156

  1   337      0.39977    1.88760
  1   338      0.41759    1.86713
  1   339      0.49762    1.72649
  1   340      0.60716    1.35709


Fermi level: 0.68187

No gap

Forces in eV/Ang:
  0 Cu    0.00943    0.03366    0.04459
  1 Cu    0.05408   -0.01718    0.06430
  2 Cu    0.00658    0.02451   -0.00107
  3 Cu   -0.02335   -0.01312    0.02423
  4 Cu    0.05926   -0.00724    0.00492
  5 Cu   -0.00892   -0.00716   -0.04956
  6 Cu   -0.01365   -0.00753    0.00039
  7 Cu   -0.00868    0.00921    0.00998
  8 Cu   -0.00538    0.00209    0.02985
  9 Cu   -0.02299   -0.01175    0.02098
 10 Cu   -0.01051    0.01870    0.06225
 11 Cu    0.03467    0.01035    0.00545
 12 Cu   -0.01661   -0.01005    0.01083
 13 Cu    0.00438    0.00280    0.00131
 14 Cu    0.00664   -0.03567    0.03397
 15 Cu   -0.03618    0.01511    0.01651
 16 Cu   -0.00703   -0.02818   -0.00404
 17 Cu   -0.01468   -0.00061   -0.01788
 18 Cu    0.02101    0.02594    0.02937
 19 Cu    0.02093    0.00862    0.02156
 20 Cu    0.04272    0.00842   -0.04336
 21 Cu    0.00336   -0.02806    0.02885
 22 Cu    0.03502    0.03750    0.00137
 23 Cu   -0.00412   -0.05830    0.12516
 24 Cu   -0.06346    0.16361   -0.01511
 25 Cu    0.01746   -0.04019    0.06280
 26 Cu   -0.00309   -0.00702   -0.00117
 27 Cu   -0.01071    0.03061    0.00747
 28 Cu    0.01445   -0.00871    0.02072
 29 Cu   -0.00483    0.02704    0.02625
 30 Cu   -0.02158   -0.00548   -0.00449
 31 Cu   -0.00749   -0.02721    0.00112
 32 Cu    0.01082    0.02031   -0.04695
 33 Cu   -0.00792   -0.03087    0.00591
 34 Cu    0.07052    0.02913   -0.05087
 35 Cu   -0.11332   -0.01341   -0.21209
 36 Cu   -0.05382   -0.00142   -0.07319
 37 Cu    0.03044   -0.01609   -0.06362
 38 Cu   -0.01135    0.03517   -0.05242
 39 Cu    0.00032   -0.00145    0.04150
 40 Cu    0.00032    0.00536    0.00512
 41 Cu   -0.01594   -0.02309   -0.00638
 42 Cu    0.00233    0.02996    0.01142
 43 Cu   -0.02319   -0.01924    0.00082
 44 Cu    0.00823    0.00272   -0.04516
 45 Cu   -0.00323   -0.01138   -0.00589
 46 Cu   -0.00285   -0.02363    0.04349
 47 Cu    0.01649    0.05411   -0.02122
 48 Cu   -0.01336    0.04550   -0.02224
 49 Cu    0.01847   -0.06200   -0.00600
 50 Cu    0.01339    0.00318    0.02587
 51 Cu   -0.02624    0.01618   -0.03346
 52 Cu   -0.03826   -0.00510   -0.04738
 53 Cu    0.01734   -0.00883    0.02519
 54 Cl    0.00122    0.23614    0.03900
 55 Cl    0.01992   -0.10743   -0.00865
 56 Cl   -0.08334   -0.04084    0.10442
 57 Cl    0.03424   -0.02279   -0.11691
 58 Cl   -0.00884   -0.01203    0.00096
 59 Cl    0.07780    0.01837    0.20706
 60 Cl   -0.00037    0.02857   -0.11625
 61 Cl   -0.03784    0.01829   -0.05476
 62 Cl    0.01834    0.03363   -0.05083
 63 Cl    0.00106   -0.02005   -0.05507
 64 Cl    0.02019   -0.22160   -0.03072
 65 Cl    0.03955   -0.04897    0.08547

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.882249    0.053367   10.201296    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.270553    2.302651   10.269861    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.263060    0.084875   10.165118    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.627187    2.329886   10.021368    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883375    3.119044   12.224895    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.591980    0.836248   12.220439    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.523823    3.105633   12.278839    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.226700    0.819052   12.278944    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518397    1.586583   14.414450    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.832649    3.856948   14.388118    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897200    1.592939   14.382947    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204904    3.856375   14.372935    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895332    0.079036   16.543935    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204905    2.342058   16.538058    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274632    0.083726   16.527620    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.588553    2.337816   16.520697    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.873016    3.085054   18.650292    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.576832    0.850713   18.706677    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.519539    3.074772   18.669315    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199848    0.839181   18.719507    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.491583    1.586696   20.940789    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.794360    3.851468   20.771022    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.873261    1.600695   20.885866    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.195754    3.891479   20.674121    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.525759    2.713404    5.162547    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.925495    4.581933   10.104319    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.227143    5.362982   12.225609    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.830754    5.347957   12.251821    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.145739    6.121513   14.390739    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.523416    6.118498   14.384105    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507593    4.606294   16.518862    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896529    4.612845   16.511533    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.201169    5.376141   18.642622    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.811137    5.354679   18.657651    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.123877    6.094014   20.807074    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.463189    6.104637   20.755646    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.301775   -0.167498    6.997251    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.769007    2.355193   10.234187    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.158382    3.114742   12.235440    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.807302    0.836924   12.256815    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.145087    1.591091   14.378203    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.448559    3.854817   14.383357    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.514364    0.071065   16.545524    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821283    2.339648   16.518882    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.113394    3.081599   18.654184    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.801478    0.857354   18.692400    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.096097    1.583339   20.857496    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.448558    3.846802   20.734084    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.135032    4.591716   10.119870    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.452470    5.379306   12.184196    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748769    6.127556   14.365874    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.130411    4.602505   16.523606    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.417787    5.357614   18.663563    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.717024    6.093783   20.710543    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.519598    1.893623   26.013617    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.552208    4.822504    5.276708    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.241784    3.362027   22.651766    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.488861    2.570272    8.217631    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.423398    5.851995    8.246536    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.723727   -0.202123   22.661044    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.205811    2.928800   22.712332    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.832797    2.516000    8.252164    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.277598    5.947682    8.254216    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.645335    0.252084   22.752481    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.508560    3.884370   26.312558    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.462385    0.559154    4.914715    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:29:54 -4528.105226  -2.31
iter:   2 08:30:41 -4529.104917  -2.72  -2.38
iter:   3 08:31:29 -4527.790101  -3.63  -2.10
iter:   4 08:32:20 -4527.592302  -3.64  -2.58
iter:   5 08:33:16 -4527.545696c -3.68  -2.83
iter:   6 08:34:10 -4527.547809c -4.38  -2.86
iter:   7 08:34:59 -4527.570760c -4.62  -3.17
iter:   8 08:35:49 -4527.561284c -4.48  -3.16
iter:   9 08:36:40 -4527.558601c -5.22  -3.43
iter:  10 08:37:30 -4527.540446c -5.33  -3.56
iter:  11 08:38:18 -4527.542560c -5.75  -3.62
iter:  12 08:39:07 -4527.543317c -6.02  -3.79
iter:  13 08:39:59 -4527.543092c -5.64  -3.91
iter:  14 08:40:48 -4527.546255c -6.35  -4.08c
iter:  15 08:41:37 -4527.544535c -6.79  -4.21c
iter:  16 08:42:27 -4527.544875c -7.29  -4.37c
iter:  17 08:43:16 -4527.542754c -6.77  -4.42c
iter:  18 08:44:01 -4527.544104c -7.51c -4.32c

Converged after 18 iterations.

Dipole moment: (1.429543, -1.617386, 0.489407) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +501.720956
Potential:     -535.170586
External:        +0.000000
XC:            -4493.024123
Entropy (-ST):   -0.617280
Local:           -0.761710
--------------------------
Free energy:   -4527.852744
Extrapolated:  -4527.544104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60345    1.35312
  0   338      0.75730    0.61985
  0   339      0.79631    0.46629
  0   340      0.86894    0.25642

  1   337      0.39814    1.88439
  1   338      0.41472    1.86495
  1   339      0.49295    1.72661
  1   340      0.60078    1.36477


Fermi level: 0.67725

No gap

Forces in eV/Ang:
  0 Cu    0.01013    0.01165    0.01095
  1 Cu    0.02497   -0.00730    0.00182
  2 Cu   -0.00361    0.01591   -0.01993
  3 Cu   -0.02041    0.00624    0.00257
  4 Cu    0.01252   -0.00502    0.02267
  5 Cu   -0.00716   -0.01003   -0.01633
  6 Cu    0.00167   -0.00621    0.01128
  7 Cu   -0.00647    0.00084    0.01366
  8 Cu   -0.00022   -0.01082    0.01778
  9 Cu   -0.00706   -0.00411    0.00838
 10 Cu   -0.00649    0.01271    0.02956
 11 Cu    0.01775    0.00917    0.01459
 12 Cu   -0.00947   -0.00720   -0.00541
 13 Cu   -0.00592    0.00412   -0.00094
 14 Cu    0.00821   -0.01328    0.00045
 15 Cu   -0.02225    0.01124    0.01423
 16 Cu    0.00611   -0.01607   -0.00439
 17 Cu   -0.00089    0.00027   -0.00420
 18 Cu    0.00874    0.02009    0.02274
 19 Cu    0.01071    0.00378    0.00736
 20 Cu    0.01890    0.00978   -0.01191
 21 Cu    0.00782   -0.00793    0.01147
 22 Cu    0.00460    0.01339    0.01507
 23 Cu   -0.00219   -0.01530    0.03696
 24 Cu   -0.01623    0.05012   -0.02481
 25 Cu    0.00501   -0.01810    0.01708
 26 Cu   -0.00510    0.00274    0.00559
 27 Cu   -0.00471    0.01019    0.01187
 28 Cu    0.00808   -0.00785   -0.00154
 29 Cu   -0.00513    0.01709    0.01317
 30 Cu    0.00357   -0.00763   -0.00868
 31 Cu   -0.01290   -0.00418    0.00536
 32 Cu   -0.00723   -0.00170   -0.01182
 33 Cu    0.00217   -0.00874    0.00162
 34 Cu    0.01148    0.01962   -0.01198
 35 Cu   -0.04323   -0.00090   -0.06579
 36 Cu   -0.03717   -0.01137   -0.01522
 37 Cu    0.00121   -0.01900   -0.02378
 38 Cu   -0.00679    0.00136   -0.01485
 39 Cu   -0.00493    0.00447    0.01540
 40 Cu    0.00556    0.01107   -0.00406
 41 Cu   -0.00760   -0.00290   -0.00931
 42 Cu   -0.00105    0.01593    0.00402
 43 Cu   -0.00445   -0.00077   -0.00241
 44 Cu   -0.00420   -0.00028   -0.00270
 45 Cu   -0.00145    0.00739    0.00070
 46 Cu    0.01919   -0.01135    0.02534
 47 Cu    0.00623    0.02484   -0.01245
 48 Cu   -0.01078    0.01180   -0.01613
 49 Cu    0.00264   -0.02387   -0.00310
 50 Cu    0.00089   -0.01007    0.00666
 51 Cu   -0.00053    0.00713   -0.02238
 52 Cu   -0.01698    0.00888   -0.00955
 53 Cu    0.01347   -0.00591    0.00452
 54 Cl    0.02762    0.01180    0.02271
 55 Cl    0.00476   -0.03627   -0.00695
 56 Cl   -0.03786   -0.03479    0.03478
 57 Cl    0.01917   -0.00804   -0.04598
 58 Cl   -0.00590   -0.00202   -0.01349
 59 Cl    0.02665    0.01288    0.06463
 60 Cl    0.00220    0.00442   -0.02579
 61 Cl   -0.00350    0.00952   -0.02474
 62 Cl    0.00336    0.00579   -0.00781
 63 Cl    0.00302   -0.00926   -0.02411
 64 Cl    0.01286   -0.00439   -0.05357
 65 Cl    0.02039   -0.00851    0.04785

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.884686    0.053005   10.200830    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.268617    2.305386   10.270270    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.262773    0.085769   10.162113    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.626894    2.330614   10.025962    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881173    3.118711   12.229846    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.590755    0.832259   12.219892    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.522488    3.104293   12.282995    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.224424    0.818998   12.279367    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.519136    1.583940   14.415361    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.832982    3.857241   14.389803    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896798    1.594181   14.383783    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206526    3.857439   14.377133    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895629    0.079310   16.540769    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204737    2.343679   16.536514    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276241    0.084249   16.524694    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587747    2.340005   16.521520    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.875099    3.084337   18.648286    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578466    0.852265   18.705054    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.520539    3.077006   18.670899    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.201311    0.839880   18.718629    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.492998    1.587353   20.943509    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.796042    3.851548   20.769799    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.872390    1.601555   20.887871    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.194695    3.890151   20.675336    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.526411    2.716428    5.164958    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.921966    4.580636   10.107233    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.224546    5.362983   12.227092    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.829334    5.346920   12.253176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.145787    6.120703   14.388743    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.522453    6.119606   14.384856    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510692    4.607037   16.519582    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896077    4.615446   16.513270    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.199746    5.376584   18.643207    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.812651    5.356989   18.657527    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.121163    6.096734   20.809022    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.458205    6.106759   20.747283    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.295184   -0.167586    7.001720    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.764141    2.351814   10.234129    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.155596    3.111343   12.236321    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.805158    0.835825   12.256881    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.146161    1.592741   14.376696    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.448287    3.856174   14.382868    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.514720    0.073102   16.544512    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.822400    2.341638   16.517561    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.112429    3.083563   18.654475    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.803068    0.859544   18.691135    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.099522    1.583736   20.856682    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.450112    3.849452   20.729509    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.130158    4.588007   10.118698    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.449163    5.377403   12.183741    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.747963    6.125699   14.364673    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.133789    4.604046   16.522321    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.417453    5.361899   18.664969    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.717310    6.095572   20.711754    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.535362    1.892181   26.017543    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.543677    4.824218    5.281604    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.242672    3.356498   22.650672    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.500044    2.562408    8.211742    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.419807    5.846162    8.244088    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.723076   -0.196545   22.664090    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.209243    2.928236   22.713156    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.841732    2.509277    8.255117    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.271414    5.944878    8.256632    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.641846    0.246436   22.755395    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.509855    3.889682   26.277066    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.469356    0.561758    4.923839    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:45:07 -4527.574737  -3.41
iter:   2 08:45:48 -4527.556664  -4.19  -3.04
iter:   3 08:46:29 -4527.545505c -4.83  -3.16
iter:   4 08:47:10 -4527.570752c -5.30  -3.29
iter:   5 08:47:52 -4527.555753c -5.44  -3.30
iter:   6 08:48:43 -4527.542123c -4.95  -3.53
iter:   7 08:49:37 -4527.549694c -5.75  -3.63
iter:   8 08:50:37 -4527.551385c -6.04  -3.80
iter:   9 08:51:27 -4527.544650c -5.76  -3.77
iter:  10 08:52:16 -4527.547565c -5.75  -3.66
iter:  11 08:53:05 -4527.546969c -6.82  -4.26c
iter:  12 08:53:54 -4527.547414c -6.65  -4.29c
iter:  13 08:54:43 -4527.547578c -6.55  -4.26c
iter:  14 08:55:33 -4527.547851c -7.68c -4.60c

Converged after 14 iterations.

Dipole moment: (1.699566, -1.777154, 0.483516) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +501.486171
Potential:     -534.964594
External:        +0.000000
XC:            -4492.993508
Entropy (-ST):   -0.617996
Local:           -0.766920
--------------------------
Free energy:   -4527.856849
Extrapolated:  -4527.547851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60259    1.35178
  0   338      0.75549    0.62262
  0   339      0.79509    0.46652
  0   340      0.86765    0.25669

  1   337      0.39640    1.88502
  1   338      0.41313    1.86548
  1   339      0.49273    1.72437
  1   340      0.59983    1.36380


Fermi level: 0.67609

No gap

Forces in eV/Ang:
  0 Cu    0.00860    0.01080    0.00166
  1 Cu    0.01491   -0.00678    0.00077
  2 Cu   -0.00027    0.00801   -0.00939
  3 Cu   -0.01379   -0.00232    0.00038
  4 Cu    0.02238   -0.00893    0.00697
  5 Cu   -0.00384    0.00248   -0.01505
  6 Cu   -0.00139   -0.00338   -0.00402
  7 Cu   -0.00338    0.00299    0.00955
  8 Cu   -0.00415    0.00061    0.01349
  9 Cu   -0.00937   -0.00395    0.00205
 10 Cu   -0.00363    0.00804    0.02687
 11 Cu    0.01217    0.00470    0.00231
 12 Cu   -0.00467   -0.00242    0.00781
 13 Cu   -0.00067    0.00164    0.01044
 14 Cu   -0.00014   -0.01205    0.01328
 15 Cu   -0.01672    0.00413    0.00916
 16 Cu   -0.00161   -0.00636    0.00262
 17 Cu   -0.00525    0.00262   -0.01420
 18 Cu    0.00339    0.01168    0.01235
 19 Cu    0.00968    0.01126    0.01224
 20 Cu    0.01858    0.00683   -0.01539
 21 Cu    0.00288    0.00210    0.02201
 22 Cu    0.01171    0.00774    0.01265
 23 Cu    0.00506   -0.00745    0.03206
 24 Cu   -0.02215    0.03821   -0.02115
 25 Cu    0.01054   -0.00921    0.01330
 26 Cu   -0.00054   -0.00219   -0.00404
 27 Cu   -0.00551    0.00894    0.00223
 28 Cu    0.00370   -0.00059    0.00617
 29 Cu   -0.00054    0.01226    0.00621
 30 Cu   -0.00852   -0.00586   -0.00098
 31 Cu   -0.00448   -0.01003    0.00092
 32 Cu   -0.00644   -0.00363   -0.02801
 33 Cu   -0.00059   -0.01295   -0.00550
 34 Cu    0.01183    0.01456   -0.00619
 35 Cu    0.00874   -0.00371    0.00130
 36 Cu   -0.03747   -0.01111   -0.00719
 37 Cu    0.01429   -0.01211   -0.03111
 38 Cu   -0.00358    0.01283   -0.02286
 39 Cu   -0.00101   -0.00240    0.01253
 40 Cu   -0.00071    0.00077    0.00163
 41 Cu   -0.00436   -0.00948   -0.00397
 42 Cu    0.00084    0.01346    0.00850
 43 Cu   -0.00906   -0.00783    0.00647
 44 Cu    0.00654   -0.00109   -0.01396
 45 Cu   -0.00320    0.00264    0.00447
 46 Cu    0.00512   -0.00529    0.02613
 47 Cu   -0.00892    0.01952    0.01073
 48 Cu   -0.00447    0.01513   -0.00955
 49 Cu    0.00208   -0.01905   -0.00630
 50 Cu    0.00498   -0.00034    0.01151
 51 Cu   -0.01297    0.00905   -0.01219
 52 Cu   -0.01290   -0.00408   -0.01904
 53 Cu    0.00476   -0.00520    0.00171
 54 Cl    0.02339    0.02844    0.03293
 55 Cl    0.00637   -0.01402   -0.01164
 56 Cl   -0.02896   -0.02356    0.01523
 57 Cl    0.02578   -0.00936   -0.03176
 58 Cl   -0.02551   -0.00265    0.00356
 59 Cl   -0.00172   -0.01115   -0.00474
 60 Cl    0.00751    0.00277   -0.02463
 61 Cl   -0.01462    0.00487   -0.01998
 62 Cl    0.00701    0.00131   -0.00527
 63 Cl   -0.00265   -0.00760   -0.02513
 64 Cl    0.01056   -0.01938   -0.04781
 65 Cl    0.02548   -0.00635    0.02024

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.888231    0.056355   10.204140    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.266712    2.307751   10.264654    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.263434    0.088388   10.159759    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.622447    2.333191   10.030020    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881050    3.116137   12.237197    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.588398    0.828241   12.219658    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.519912    3.102578   12.286121    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.221459    0.821010   12.280644    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.519485    1.581167   14.417815    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.832827    3.857635   14.391707    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895500    1.597482   14.389126    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.210516    3.859645   14.383212    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895491    0.079184   16.538302    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203712    2.346650   16.536763    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277680    0.083127   16.522482    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583614    2.342739   16.525507    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.877594    3.082011   18.646956    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580707    0.853641   18.703389    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.522952    3.083306   18.675792    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.205217    0.843886   18.718744    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.498829    1.589964   20.941773    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.800285    3.854205   20.770925    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.872744    1.604089   20.896083    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.193810    3.887310   20.679212    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.517635    2.721695    5.146250    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.920765    4.576892   10.114586    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.221286    5.362638   12.230336    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.827039    5.346710   12.256276    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.146104    6.120350   14.386281    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.521166    6.123293   14.387174    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.514079    4.607202   16.520894    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894485    4.617799   16.516766    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196295    5.375742   18.640484    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814669    5.358680   18.657291    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.117756    6.103561   20.808993    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.452575    6.109288   20.742848    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.281826   -0.172429    6.998491    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.759204    2.343898   10.231454    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.151925    3.108462   12.235317    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.802055    0.834182   12.259293    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.147281    1.595485   14.375962    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.448060    3.857461   14.382579    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.514632    0.077909   16.544028    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821925    2.344022   16.517559    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.112350    3.085556   18.655085    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.805746    0.864047   18.688891    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.107252    1.584752   20.861994    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.451159    3.856543   20.726436    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.121923    4.584150   10.117124    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.444761    5.373732   12.181324    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.747100    6.123315   14.364379    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.137221    4.607083   16.519797    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.414998    5.367064   18.664282    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.717451    6.097695   20.710642    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.560682    1.887838   26.041636    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.538231    4.826626    5.273323    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.241199    3.341475   22.651191    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.524587    2.552706    8.194876    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.411376    5.842315    8.243895    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.717188   -0.194706   22.663305    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.217419    2.922530   22.712882    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.850370    2.504543    8.257473    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.263570    5.942402    8.263010    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.630059    0.235547   22.755001    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.512788    3.894594   26.234233    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.485693    0.562603    4.928450    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:56:51 -4527.717275  -3.00
iter:   2 08:57:41 -4527.934263  -3.38  -2.72
iter:   3 08:58:30 -4527.580392  -4.10  -2.39
iter:   4 08:59:19 -4527.580202  -4.39  -3.01
iter:   5 09:00:08 -4527.556409c -5.14  -3.11
iter:   6 09:00:57 -4527.541633c -4.53  -3.36
iter:   7 09:01:47 -4527.551011c -4.90  -3.22
iter:   8 09:02:42 -4527.561029c -5.64  -3.72
iter:   9 09:03:32 -4527.552676c -5.72  -3.69
iter:  10 09:04:22 -4527.554301c -5.57  -3.82
iter:  11 09:05:12 -4527.550419c -6.12  -3.90
iter:  12 09:06:02 -4527.552557c -6.36  -3.95
iter:  13 09:06:56 -4527.553271c -7.18  -4.35c
iter:  14 09:07:46 -4527.552529c -7.28  -4.41c
iter:  15 09:08:36 -4527.552903c -7.15  -4.48c
iter:  16 09:09:26 -4527.552988c -7.40c -4.68c

Converged after 16 iterations.

Dipole moment: (2.250365, -1.739582, 0.482762) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +501.278609
Potential:     -534.820062
External:        +0.000000
XC:            -4492.939021
Entropy (-ST):   -0.618580
Local:           -0.763225
--------------------------
Free energy:   -4527.862278
Extrapolated:  -4527.552988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60596    1.34844
  0   338      0.75824    0.62200
  0   339      0.79667    0.47019
  0   340      0.87030    0.25660

  1   337      0.39870    1.88534
  1   338      0.41522    1.86613
  1   339      0.49664    1.72126
  1   340      0.60174    1.36683


Fermi level: 0.67869

No gap

Forces in eV/Ang:
  0 Cu    0.00537    0.00404   -0.01525
  1 Cu   -0.01215   -0.00091    0.01283
  2 Cu   -0.00062   -0.01307    0.00308
  3 Cu    0.01683   -0.01035    0.00483
  4 Cu    0.01979   -0.01194   -0.02128
  5 Cu   -0.00066    0.02062   -0.00396
  6 Cu    0.00159   -0.00290   -0.02557
  7 Cu    0.00089    0.00167    0.00493
  8 Cu   -0.00836    0.01553    0.00494
  9 Cu   -0.00643   -0.00218   -0.00696
 10 Cu    0.00269   -0.00268    0.01186
 11 Cu   -0.00385   -0.00088   -0.01194
 12 Cu    0.00392    0.00929    0.02352
 13 Cu    0.00370   -0.00087    0.02142
 14 Cu   -0.00970    0.00093    0.01956
 15 Cu   -0.00132   -0.00291   -0.00640
 16 Cu   -0.01348    0.01442    0.02399
 17 Cu   -0.00732   -0.00070   -0.00367
 18 Cu   -0.00272   -0.00427   -0.00777
 19 Cu   -0.00455    0.01039    0.01382
 20 Cu    0.01395    0.00159   -0.01607
 21 Cu   -0.00324    0.01030    0.02340
 22 Cu    0.01475    0.00918   -0.01091
 23 Cu    0.00863    0.02337    0.00517
 24 Cu   -0.01029    0.00148    0.00601
 25 Cu    0.00672    0.00431   -0.00652
 26 Cu    0.00403   -0.00380   -0.01016
 27 Cu   -0.00655    0.00387   -0.00872
 28 Cu   -0.00181    0.00641    0.01270
 29 Cu    0.00803   -0.00003   -0.00503
 30 Cu   -0.01727    0.00128    0.00469
 31 Cu    0.00049   -0.01524   -0.01497
 32 Cu    0.00451    0.00163   -0.00589
 33 Cu   -0.00606   -0.00389   -0.00345
 34 Cu    0.01995    0.00234   -0.00915
 35 Cu    0.03147   -0.01920    0.00340
 36 Cu   -0.04350   -0.00541    0.02148
 37 Cu    0.01378    0.00201   -0.01657
 38 Cu   -0.00211    0.01831   -0.02140
 39 Cu    0.00235   -0.00738    0.00312
 40 Cu   -0.01012   -0.00856    0.00644
 41 Cu   -0.00165   -0.01246   -0.00045
 42 Cu    0.00298   -0.00128    0.00995
 43 Cu   -0.00580   -0.00842    0.01073
 44 Cu    0.01676    0.00542   -0.01237
 45 Cu    0.00290   -0.00665    0.01944
 46 Cu   -0.01591    0.00029    0.00206
 47 Cu   -0.02221    0.00343    0.02565
 48 Cu    0.00170    0.01674   -0.00458
 49 Cu   -0.00075   -0.00863    0.00354
 50 Cu    0.00446    0.00837    0.01515
 51 Cu   -0.02572    0.00757   -0.00075
 52 Cu   -0.00257   -0.01521   -0.01809
 53 Cu    0.00540   -0.00602   -0.01770
 54 Cl    0.01374    0.06280    0.03461
 55 Cl   -0.00398    0.01073   -0.01344
 56 Cl   -0.01789   -0.01264    0.00450
 57 Cl    0.02909   -0.00795    0.00533
 58 Cl   -0.02677   -0.00657    0.00884
 59 Cl    0.00187   -0.01875    0.00181
 60 Cl    0.00368    0.00208   -0.00446
 61 Cl   -0.00488    0.00963   -0.02128
 62 Cl   -0.00361   -0.01059    0.00031
 63 Cl   -0.00223   -0.00851   -0.00687
 64 Cl    0.00926   -0.05159   -0.04047
 65 Cl    0.02650    0.00523   -0.00643

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.892457    0.057042   10.203327    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.259212    2.313309   10.260391    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.263983    0.089198   10.157163    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.623453    2.333266   10.038746    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.880031    3.112750   12.241336    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586421    0.824992   12.219008    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.515633    3.099551   12.285702    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.217428    0.822290   12.279194    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.519117    1.579602   14.418592    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.831699    3.857099   14.391811    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895380    1.599447   14.393388    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.212850    3.860962   14.386641    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897377    0.081253   16.536946    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205110    2.349684   16.538660    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279380    0.083722   16.521282    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582246    2.346633   16.526534    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.878859    3.084266   18.647937    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582031    0.855739   18.699255    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.524941    3.088520   18.678850    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207465    0.848385   18.718764    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.503877    1.591167   20.942175    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.802166    3.856689   20.772952    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.873521    1.608131   20.896959    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.193281    3.888226   20.682473    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.517742    2.728931    5.149229    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.913019    4.576731   10.118927    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.216312    5.360812   12.230372    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.821652    5.344814   12.256164    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.145434    6.120380   14.383156    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520702    6.125101   14.387958    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.516872    4.608033   16.522946    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895264    4.620093   16.517190    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.194978    5.377679   18.639296    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815705    5.361841   18.657766    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.117401    6.108443   20.807670    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.450734    6.111102   20.738422    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.263526   -0.169227    7.014779    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.751946    2.336065   10.228807    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.145984    3.105198   12.232539    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.797885    0.829670   12.260473    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.147291    1.596090   14.375250    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.447459    3.856992   14.381314    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.516473    0.082528   16.542996    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.822847    2.346295   16.518219    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.114862    3.090748   18.652955    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808407    0.868139   18.688192    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.109809    1.587065   20.859994    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.449832    3.863022   20.728134    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.112097    4.578254   10.113552    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436795    5.369157   12.179270    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746683    6.121198   14.364561    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.138504    4.612410   16.516764    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.413953    5.371405   18.661959    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.718202    6.100029   20.708063    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.596164    1.883868   26.071541    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.521448    4.831550    5.269670    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.236215    3.321965   22.650294    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.555186    2.541609    8.178827    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.396020    5.832630    8.242137    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.715032   -0.192503   22.663105    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.221572    2.922064   22.713522    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.868732    2.495591    8.261930    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.256971    5.937125    8.270188    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.623782    0.216599   22.757912    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.517685    3.902587   26.165131    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.504650    0.566879    4.948446    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:10:45 -4527.556180  -2.92
iter:   2 09:11:35 -4527.618516  -4.05  -3.05
iter:   3 09:12:24 -4527.554414c -4.64  -2.98
iter:   4 09:13:17 -4527.582010c -4.59  -3.13
iter:   5 09:14:12 -4527.552505c -4.61  -3.26
iter:   6 09:15:05 -4527.563564c -5.08  -3.47
iter:   7 09:16:05 -4527.564458c -5.53  -3.64
iter:   8 09:16:57 -4527.554588c -5.58  -3.58
iter:   9 09:17:52 -4527.555772c -6.08  -3.79
iter:  10 09:18:42 -4527.557053c -6.02  -4.09c
iter:  11 09:19:36 -4527.555762c -6.46  -4.33c
iter:  12 09:20:34 -4527.557149c -6.87  -4.36c
iter:  13 09:21:26 -4527.556308c -7.23  -4.46c
iter:  14 09:22:17 -4527.557850c -7.13  -4.57c
iter:  15 09:23:09 -4527.556618c -7.16  -4.40c
iter:  16 09:24:00 -4527.556618c -7.45c -4.74c

Converged after 16 iterations.

Dipole moment: (2.555948, -1.717503, 0.483616) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +500.923225
Potential:     -534.553754
External:        +0.000000
XC:            -4492.853435
Entropy (-ST):   -0.619619
Local:           -0.762844
--------------------------
Free energy:   -4527.866427
Extrapolated:  -4527.556618

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60668    1.34031
  0   338      0.75813    0.61767
  0   339      0.79478    0.47295
  0   340      0.86880    0.25745

  1   337      0.39710    1.88586
  1   338      0.41418    1.86602
  1   339      0.49566    1.72091
  1   340      0.59848    1.37604


Fermi level: 0.67757

No gap

Forces in eV/Ang:
  0 Cu   -0.00346    0.00583   -0.01382
  1 Cu   -0.00934   -0.00369    0.02358
  2 Cu    0.00708   -0.02182    0.01833
  3 Cu    0.01754   -0.01366    0.00121
  4 Cu    0.01109   -0.00238   -0.02902
  5 Cu   -0.00098    0.02484    0.00652
  6 Cu    0.00871    0.00157   -0.02771
  7 Cu    0.00495   -0.00357    0.00571
  8 Cu   -0.01057    0.02485   -0.00058
  9 Cu   -0.00295   -0.00050   -0.01261
 10 Cu    0.00484   -0.00934   -0.00312
 11 Cu   -0.01238   -0.00679   -0.02406
 12 Cu    0.00293    0.01211    0.03026
 13 Cu    0.00119   -0.00171    0.02266
 14 Cu   -0.01293    0.00621    0.02016
 15 Cu    0.00860   -0.00835   -0.01188
 16 Cu   -0.01744    0.02180    0.02954
 17 Cu   -0.00618    0.00144    0.00839
 18 Cu   -0.00428   -0.01402   -0.01272
 19 Cu   -0.00697    0.00841    0.01282
 20 Cu    0.00369    0.00128   -0.01030
 21 Cu   -0.00712    0.01747    0.01743
 22 Cu    0.01523    0.00236   -0.01472
 23 Cu    0.01182    0.03392   -0.01141
 24 Cu   -0.01357   -0.04185    0.00963
 25 Cu    0.00913    0.00482   -0.00557
 26 Cu    0.00948   -0.00371   -0.00673
 27 Cu   -0.00291    0.00494   -0.01552
 28 Cu   -0.00258    0.01035    0.01620
 29 Cu    0.01078   -0.00758   -0.01016
 30 Cu   -0.02273    0.00982    0.00159
 31 Cu   -0.00236   -0.01865   -0.01720
 32 Cu    0.00966   -0.00197   -0.00083
 33 Cu   -0.00527   -0.00319   -0.00610
 34 Cu    0.01802   -0.00126   -0.00302
 35 Cu    0.04769   -0.01505    0.02057
 36 Cu   -0.04141    0.00354    0.00815
 37 Cu    0.01838    0.00930   -0.02501
 38 Cu    0.00306    0.01919   -0.01002
 39 Cu    0.00821   -0.00443   -0.00345
 40 Cu   -0.01416   -0.01101    0.00604
 41 Cu   -0.00295   -0.01004    0.00078
 42 Cu    0.00047   -0.01279    0.01267
 43 Cu   -0.00506   -0.00674    0.00847
 44 Cu    0.01006    0.00319   -0.00208
 45 Cu    0.00031   -0.00828    0.02017
 46 Cu   -0.01581   -0.00506   -0.00911
 47 Cu   -0.02227   -0.00558    0.02450
 48 Cu    0.00848    0.01216    0.00593
 49 Cu    0.00295    0.00072    0.01355
 50 Cu   -0.00024    0.01316    0.01180
 51 Cu   -0.02737   -0.00156    0.00508
 52 Cu    0.00521   -0.01914   -0.01021
 53 Cu    0.00380   -0.00436   -0.02116
 54 Cl    0.00437    0.16438    0.02383
 55 Cl   -0.00215    0.04477   -0.01357
 56 Cl   -0.00885    0.00474    0.00596
 57 Cl    0.03463   -0.01010    0.01554
 58 Cl   -0.04109   -0.01241    0.01157
 59 Cl    0.00068   -0.03046   -0.01169
 60 Cl    0.00497   -0.00721    0.00238
 61 Cl   -0.00746    0.01142   -0.01580
 62 Cl   -0.01210   -0.01653   -0.01201
 63 Cl   -0.01339   -0.00266   -0.00292
 64 Cl    0.01915   -0.14958   -0.03543
 65 Cl    0.03148    0.01540   -0.01096

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.897187    0.059283   10.201497    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.251698    2.316637   10.259707    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.265617    0.087568   10.153286    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.624526    2.332766   10.046964    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881243    3.108252   12.244465    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.584163    0.824585   12.218276    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513085    3.096299   12.282581    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213758    0.822648   12.280634    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517202    1.580877   14.420464    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.830113    3.856209   14.390470    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895265    1.601206   14.399455    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.214596    3.862106   14.387520    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898659    0.085037   16.539195    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205320    2.353093   16.544159    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279235    0.084391   16.522398    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580003    2.349631   16.527579    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.877701    3.088774   18.654022    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582813    0.857289   18.697857    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.526826    3.094756   18.681012    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.209282    0.855635   18.721612    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.512423    1.594443   20.942628    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.805411    3.861218   20.775690    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.877681    1.613879   20.900776    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.194401    3.891974   20.685076    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.515417    2.737667    5.152926    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.907824    4.574927   10.125627    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.212808    5.358864   12.230393    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.816145    5.343970   12.254769    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.144641    6.121451   14.382536    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.521550    6.127176   14.387845    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.516732    4.610041   16.523689    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894507    4.619644   16.515905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.193603    5.379327   18.637336    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.816538    5.364634   18.656687    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.119765    6.115444   20.804581    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.453572    6.110909   20.736089    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.231955   -0.169631    7.028626    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.747761    2.328850   10.221622    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.140996    3.104240   12.227766    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.794779    0.824562   12.261585    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.145485    1.595847   14.374899    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.446293    3.855063   14.379687    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.517758    0.086935   16.544514    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.822381    2.348003   16.520550    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119103    3.095862   18.651035    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.811581    0.872593   18.690331    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.113401    1.587732   20.861256    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.446008    3.871499   20.732911    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.103065    4.573953   10.109716    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.429388    5.363996   12.178922    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745910    6.120416   14.366693    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135750    4.617907   16.513043    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.412193    5.374522   18.657813    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.721174    6.101876   20.702268    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.637268    1.888844   26.096577    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.501447    4.837787    5.272355    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.230049    3.302410   22.651029    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.593994    2.523855    8.164267    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.373126    5.818240    8.240290    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.712197   -0.192879   22.665298    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.231387    2.921027   22.713354    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.885781    2.484603    8.262579    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.244817    5.925384    8.277665    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.610709    0.198983   22.758958    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.526775    3.908976   26.072839    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.530559    0.574145    4.969047    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:25:17 -4527.571910  -2.76
iter:   2 09:26:08 -4527.628614  -3.77  -2.90
iter:   3 09:27:02 -4527.565735c -4.61  -2.94
iter:   4 09:27:52 -4527.666638c -4.27  -3.10
iter:   5 09:28:42 -4527.554276c -3.94  -2.81
iter:   6 09:29:32 -4527.562007c -5.07  -3.16
iter:   7 09:30:23 -4527.562507c -5.35  -3.38
iter:   8 09:31:16 -4527.561729c -4.83  -3.54
iter:   9 09:32:15 -4527.565827c -5.70  -3.86
iter:  10 09:33:11 -4527.562112c -5.89  -3.83
iter:  11 09:34:05 -4527.562257c -6.52  -4.13c
iter:  12 09:34:55 -4527.562325c -6.36  -4.24c
iter:  13 09:35:44 -4527.562171c -6.36  -4.20c
iter:  14 09:36:34 -4527.562928c -7.36  -4.45c
iter:  15 09:37:26 -4527.561910c -7.41c -4.44c

Converged after 15 iterations.

Dipole moment: (2.987017, -1.446839, 0.484924) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +500.509723
Potential:     -534.217749
External:        +0.000000
XC:            -4492.783129
Entropy (-ST):   -0.621501
Local:           -0.760005
--------------------------
Free energy:   -4527.872661
Extrapolated:  -4527.561910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60779    1.33082
  0   338      0.75835    0.61231
  0   339      0.79278    0.47644
  0   340      0.86715    0.25883

  1   337      0.39602    1.88590
  1   338      0.41397    1.86498
  1   339      0.49581    1.71805
  1   340      0.59417    1.39003


Fermi level: 0.67653

No gap

Forces in eV/Ang:
  0 Cu   -0.01434    0.00159   -0.00805
  1 Cu    0.00798   -0.00919    0.01757
  2 Cu    0.00754   -0.02606    0.02762
  3 Cu    0.00557   -0.01467   -0.01170
  4 Cu   -0.01058    0.01492   -0.02222
  5 Cu   -0.00551    0.01444    0.01625
  6 Cu    0.02701    0.00580   -0.02027
  7 Cu    0.01404   -0.01534    0.00343
  8 Cu   -0.00193    0.01947   -0.00546
  9 Cu    0.00368    0.00301   -0.01569
 10 Cu    0.00003   -0.01559   -0.01626
 11 Cu   -0.01953   -0.00662   -0.02528
 12 Cu   -0.00176    0.00991    0.02447
 13 Cu   -0.00299   -0.00213    0.01274
 14 Cu   -0.01103    0.01264    0.00851
 15 Cu    0.01480   -0.00998   -0.01036
 16 Cu   -0.01638    0.01449    0.01702
 17 Cu    0.00076    0.00991    0.02293
 18 Cu   -0.00222   -0.02607   -0.01022
 19 Cu   -0.01076   -0.00026    0.00718
 20 Cu   -0.01833   -0.00175   -0.00445
 21 Cu   -0.00950    0.01816    0.00600
 22 Cu    0.00337   -0.00625   -0.01422
 23 Cu    0.00754    0.02912   -0.01426
 24 Cu   -0.01145   -0.07603    0.02056
 25 Cu    0.00266    0.01173   -0.00901
 26 Cu    0.01042    0.00724    0.00209
 27 Cu    0.00527    0.00672   -0.01703
 28 Cu    0.00013    0.00660    0.01448
 29 Cu    0.00402   -0.01092   -0.00802
 30 Cu   -0.02080    0.01349   -0.00719
 31 Cu   -0.00956   -0.01280   -0.01442
 32 Cu    0.01709   -0.00262    0.00378
 33 Cu   -0.00199    0.00131    0.00143
 34 Cu    0.00768   -0.00305    0.01244
 35 Cu    0.05185    0.00636    0.02919
 36 Cu   -0.02842    0.02513   -0.02108
 37 Cu    0.01328    0.00766   -0.01197
 38 Cu    0.00128    0.00799    0.00765
 39 Cu    0.01181    0.00567   -0.01603
 40 Cu   -0.01452   -0.00995    0.00481
 41 Cu   -0.00830   -0.00035    0.00287
 42 Cu   -0.00370   -0.02244    0.00670
 43 Cu   -0.00006   -0.00142   -0.00323
 44 Cu   -0.00612   -0.00315    0.01350
 45 Cu   -0.00641   -0.00366    0.00901
 46 Cu   -0.00210   -0.00593   -0.02353
 47 Cu   -0.00591   -0.02498    0.02178
 48 Cu    0.01997    0.00671    0.01794
 49 Cu    0.01070    0.01688    0.02362
 50 Cu   -0.00478    0.01527    0.00147
 51 Cu   -0.01410   -0.01748    0.00787
 52 Cu    0.01180   -0.01705    0.00288
 53 Cu    0.00041    0.00038   -0.00160
 54 Cl   -0.00513    0.18616    0.00421
 55 Cl   -0.00223    0.08027   -0.02067
 56 Cl    0.00956    0.01665    0.01623
 57 Cl    0.03902   -0.01670    0.00807
 58 Cl   -0.05432   -0.01708    0.01137
 59 Cl    0.00485   -0.02778   -0.02679
 60 Cl   -0.01038   -0.02036    0.00335
 61 Cl    0.00711    0.00479   -0.01348
 62 Cl   -0.02743   -0.00395   -0.02078
 63 Cl   -0.01751   -0.00463    0.00328
 64 Cl    0.03116   -0.16441   -0.00366
 65 Cl    0.03067    0.00194   -0.00295

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.898215    0.062292   10.200118    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.248530    2.317051   10.262129    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.267632    0.083354   10.153271    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.624559    2.331037   10.049035    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881890    3.107292   12.243680    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.581592    0.827831   12.219080    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.515807    3.094950   12.276824    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213575    0.820733   12.283028    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515240    1.584746   14.421310    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828874    3.855878   14.387541    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894726    1.600611   14.403015    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.213628    3.862578   14.383710    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898687    0.088565   16.544933    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205157    2.354736   16.549826    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277774    0.085612   16.525641    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579427    2.350132   16.527038    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.874369    3.093041   18.661302    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582960    0.859329   18.700078    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.528033    3.096399   18.681208    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.209090    0.860292   18.724756    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.516938    1.595910   20.939775    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.807248    3.865108   20.778620    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.881874    1.616540   20.902145    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.195587    3.897093   20.686161    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510070    2.741867    5.150468    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.905471    4.576624   10.127727    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.212078    5.358786   12.230812    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.813050    5.345814   12.252036    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.144636    6.122918   14.384911    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.522769    6.128159   14.387224    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.512886    4.612555   16.521888    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892271    4.615860   16.512406    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.194698    5.379687   18.636021    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.817079    5.365113   18.656225    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.124344    6.119725   20.802510    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.461615    6.111979   20.736829    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.206427   -0.164998    7.032886    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.748464    2.325354   10.213890    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.138051    3.106686   12.223765    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.794712    0.822524   12.261073    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.142109    1.594339   14.375539    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.443787    3.852931   14.378793    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.518097    0.087117   16.546702    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821243    2.347973   16.521762    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.122069    3.097903   18.650440    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.812545    0.874110   18.693035    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.114968    1.586344   20.861561    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.441309    3.873762   20.741448    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.100077    4.574669   10.107868    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.426840    5.362049   12.181863    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745089    6.122243   14.369668    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.130272    4.619376   16.510211    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.411874    5.372895   18.654164    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.724143    6.101306   20.698131    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.660136    1.898266   26.121897    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.491404    4.843235    5.263460    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.221379    3.290465   22.655166    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.626949    2.513402    8.156285    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.352611    5.809062    8.238689    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.713015   -0.198718   22.667770    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.233890    2.918361   22.711297    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.896681    2.481159    8.258704    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.236571    5.920388    8.278882    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.601141    0.185373   22.758862    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.537520    3.906544   26.029393    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.551132    0.576947    4.980280    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:38:44 -4527.659510  -3.04
iter:   2 09:39:35 -4527.707748  -3.57  -2.81
iter:   3 09:40:30 -4527.607809c -4.30  -2.58
iter:   4 09:41:22 -4527.589970c -4.67  -3.07
iter:   5 09:42:11 -4527.555343c -4.45  -3.20
iter:   6 09:43:00 -4527.565645c -5.03  -3.15
iter:   7 09:43:47 -4527.574726c -5.33  -3.53
iter:   8 09:44:37 -4527.568829c -5.26  -3.64
iter:   9 09:45:34 -4527.570119c -6.12  -3.97
iter:  10 09:46:27 -4527.569397c -5.89  -4.12c
iter:  11 09:47:15 -4527.567880c -5.86  -4.28c
iter:  12 09:48:09 -4527.569488c -6.81  -4.30c
iter:  13 09:49:04 -4527.568498c -7.07  -4.36c
iter:  14 09:49:57 -4527.568622c -7.13  -4.47c
iter:  15 09:50:46 -4527.568963c -7.34  -4.72c
iter:  16 09:51:36 -4527.569216c -7.93c -4.82c

Converged after 16 iterations.

Dipole moment: (3.392350, -1.000538, 0.488027) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +500.534528
Potential:     -534.252488
External:        +0.000000
XC:            -4492.778812
Entropy (-ST):   -0.621809
Local:           -0.761540
--------------------------
Free energy:   -4527.880121
Extrapolated:  -4527.569216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60829    1.32174
  0   338      0.75871    0.60432
  0   339      0.79128    0.47632
  0   340      0.86628    0.25734

  1   337      0.39497    1.88538
  1   338      0.41229    1.86517
  1   339      0.49379    1.71923
  1   340      0.58984    1.40181


Fermi level: 0.67500

No gap

Forces in eV/Ang:
  0 Cu   -0.01358   -0.00123   -0.00241
  1 Cu    0.00994   -0.00825    0.00121
  2 Cu    0.00160   -0.02354    0.01109
  3 Cu    0.00297   -0.00226   -0.01425
  4 Cu   -0.01606    0.01357   -0.01135
  5 Cu    0.00844    0.00367    0.01530
  6 Cu    0.01407    0.01059   -0.00367
  7 Cu    0.00471   -0.00250   -0.00094
  8 Cu   -0.00517    0.00936   -0.00291
  9 Cu   -0.00019    0.00926   -0.00943
 10 Cu   -0.00019   -0.00773   -0.02340
 11 Cu   -0.01860   -0.01187   -0.01480
 12 Cu   -0.00507   -0.00041    0.00720
 13 Cu   -0.00623   -0.00001   -0.00280
 14 Cu   -0.00554    0.00787   -0.00044
 15 Cu    0.01168   -0.00683    0.00199
 16 Cu   -0.00168    0.00759   -0.00354
 17 Cu    0.00278    0.00606    0.02112
 18 Cu   -0.00021   -0.01705   -0.00235
 19 Cu   -0.00509   -0.01163   -0.00460
 20 Cu   -0.01988    0.00396    0.00544
 21 Cu   -0.01177    0.00856   -0.00498
 22 Cu   -0.00543   -0.00418   -0.00663
 23 Cu    0.01186    0.01829   -0.01334
 24 Cu   -0.00233   -0.06721    0.02642
 25 Cu   -0.00145    0.00010   -0.00600
 26 Cu    0.01007    0.00169    0.00722
 27 Cu    0.00934    0.00733   -0.00806
 28 Cu   -0.00642    0.00336    0.01139
 29 Cu   -0.00043   -0.00978    0.00250
 30 Cu   -0.00858    0.00634   -0.00611
 31 Cu   -0.00836    0.00300    0.00187
 32 Cu    0.01826   -0.00044    0.00515
 33 Cu   -0.00079    0.00157    0.00285
 34 Cu    0.00171   -0.01015    0.01710
 35 Cu    0.02512    0.00940    0.01658
 36 Cu   -0.03672    0.02333   -0.00800
 37 Cu    0.00573    0.00452   -0.00717
 38 Cu    0.00568   -0.00486    0.01659
 39 Cu    0.00487    0.01511   -0.02305
 40 Cu   -0.00258    0.00156    0.00302
 41 Cu   -0.00386    0.00249   -0.00034
 42 Cu   -0.01094   -0.01744    0.00530
 43 Cu   -0.00091    0.00885   -0.00387
 44 Cu   -0.02600   -0.00237    0.02310
 45 Cu   -0.01037   -0.00176   -0.00426
 46 Cu    0.00319   -0.00027   -0.02451
 47 Cu    0.01108   -0.02410    0.00902
 48 Cu    0.02194    0.00374    0.01844
 49 Cu    0.01269    0.01836    0.02062
 50 Cu   -0.00642    0.00379   -0.00560
 51 Cu   -0.00111   -0.02164    0.01610
 52 Cu    0.01183   -0.00413    0.01990
 53 Cu    0.00238    0.00495    0.00658
 54 Cl    0.00730    0.03333    0.00441
 55 Cl   -0.00464    0.06878   -0.02758
 56 Cl    0.01639    0.02077    0.01201
 57 Cl    0.03493   -0.01715    0.02019
 58 Cl   -0.05095   -0.01445    0.01026
 59 Cl    0.01241   -0.02228   -0.02455
 60 Cl   -0.01174   -0.02560    0.00084
 61 Cl    0.02601   -0.00099   -0.00983
 62 Cl   -0.04227    0.00710   -0.01398
 63 Cl   -0.02070   -0.00011   -0.00297
 64 Cl    0.02959   -0.01003   -0.00962
 65 Cl    0.03141    0.00727   -0.01342

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.902328    0.074329   10.194601    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.235857    2.318705   10.271817    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.275695    0.066501   10.153213    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.624689    2.324125   10.057320    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.884480    3.103455   12.240539    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.571310    0.840812   12.222293    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.526698    3.089555   12.253795    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.212842    0.813074   12.292603    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507393    1.600221   14.424695    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823917    3.854556   14.375825    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892572    1.598230   14.417255    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.209756    3.864467   14.368471    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898797    0.102677   16.567886    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204503    2.361308   16.572496    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271932    0.090499   16.538615    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.577122    2.352138   16.524874    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.861040    3.110108   18.690420    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583547    0.867489   18.708961    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.532860    3.102968   18.681991    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.208319    0.878921   18.737333    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.534998    1.601778   20.928361    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.814594    3.880668   20.790338    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.898650    1.627187   20.907618    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.200329    3.917570   20.690501    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.488681    2.758668    5.140636    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.896059    4.583414   10.136125    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209158    5.358474   12.232486    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800667    5.353191   12.241104    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.144615    6.128782   14.394411    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.527644    6.132091   14.384741    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.497498    4.622612   16.514685    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.883326    4.600723   16.498412    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.199077    5.381126   18.630760    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.819240    5.367027   18.654373    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.142663    6.136849   20.794228    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.493785    6.116257   20.739792    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.104317   -0.146464    7.049926    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.751278    2.311370   10.182963    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126270    3.116471   12.207765    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.794444    0.814369   12.259027    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128607    1.588307   14.378097    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.433766    3.844403   14.375218    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.519454    0.087844   16.555452    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816693    2.347853   16.526606    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.133933    3.106064   18.648060    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.816403    0.880180   18.703851    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.121236    1.580791   20.862781    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.422510    3.882811   20.775595    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.088127    4.577531   10.100476    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.416649    5.354261   12.193626    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741804    6.129555   14.381568    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.108361    4.625249   16.498883    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.410601    5.366387   18.639569    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.736023    6.099024   20.681582    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.751606    1.935955   26.223179    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.451233    4.865027    5.227878    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.186699    3.242685   22.671716    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.758769    2.471589    8.124355    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.270552    5.772350    8.232283    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.716287   -0.222074   22.677659    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.243903    2.907697   22.703068    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.940279    2.467383    8.243205    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.203587    5.900404    8.283749    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.562871    0.130932   22.758477    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.580497    3.896813   25.855610    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.633420    0.588151    5.025210    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:52:55 -4528.379726  -1.85
iter:   2 09:53:44 -4529.598562  -2.50  -2.28
iter:   3 09:54:32 -4527.941945  -3.23  -2.03
iter:   4 09:55:16 -4527.747238  -3.58  -2.48
iter:   5 09:55:58 -4527.580960  -3.29  -2.61
iter:   6 09:56:40 -4527.568767c -4.00  -2.80
iter:   7 09:57:21 -4527.595811c -4.58  -2.80
iter:   8 09:58:03 -4527.681882c -3.79  -2.69
iter:   9 09:58:45 -4527.685356c -4.34  -2.88
iter:  10 09:59:26 -4527.625042c -4.77  -2.96
iter:  11 10:00:08 -4527.600646c -5.43  -3.10
iter:  12 10:00:51 -4527.609293c -6.41  -3.15
iter:  13 10:01:47 -4527.550380c -4.67  -3.12
iter:  14 10:02:42 -4527.578530c -5.07  -3.38
iter:  15 10:03:33 -4527.551906c -5.29  -3.49
iter:  16 10:04:22 -4527.564091c -5.84  -3.62
iter:  17 10:05:11 -4527.559988c -5.78  -3.80
iter:  18 10:06:06 -4527.559480c -6.31  -4.10c
iter:  19 10:06:58 -4527.559720c -6.92  -4.23c
iter:  20 10:07:50 -4527.561595c -6.82  -4.22c
iter:  21 10:08:39 -4527.559276c -7.43c -4.27c

Converged after 21 iterations.

Dipole moment: (5.281488, 1.373379, 0.507289) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +499.032609
Potential:     -533.079608
External:        +0.000000
XC:            -4492.438350
Entropy (-ST):   -0.629992
Local:           -0.758930
--------------------------
Free energy:   -4527.874272
Extrapolated:  -4527.559276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60536    1.29154
  0   338      0.75288    0.58855
  0   339      0.78038    0.48109
  0   340      0.85655    0.25765

  1   337      0.38836    1.88213
  1   338      0.40821    1.85808
  1   339      0.48576    1.71547
  1   340      0.56675    1.45684


Fermi level: 0.66541

No gap

Forces in eV/Ang:
  0 Cu   -0.01120   -0.02388    0.00405
  1 Cu    0.03223   -0.01249   -0.10695
  2 Cu   -0.02148   -0.00564   -0.04897
  3 Cu   -0.03462    0.04440   -0.02753
  4 Cu   -0.04819    0.01723    0.03191
  5 Cu    0.05080   -0.04163    0.01053
  6 Cu   -0.01907    0.02973    0.06528
  7 Cu   -0.01775    0.03560   -0.02575
  8 Cu   -0.00112   -0.04300   -0.00257
  9 Cu   -0.00724    0.03184    0.00829
 10 Cu   -0.00431    0.01861   -0.05397
 11 Cu   -0.01548   -0.02052    0.02595
 12 Cu   -0.02028   -0.04316   -0.06904
 13 Cu   -0.02082    0.00446   -0.07236
 14 Cu    0.01421   -0.00622   -0.04999
 15 Cu   -0.00735    0.00322    0.04429
 16 Cu    0.05421   -0.02858   -0.08302
 17 Cu    0.01049   -0.00588    0.01915
 18 Cu    0.00709    0.01168    0.02906
 19 Cu    0.01058   -0.05950   -0.04953
 20 Cu   -0.04020    0.02052    0.04963
 21 Cu   -0.01989   -0.03184   -0.04253
 22 Cu   -0.04742    0.00444    0.02942
 23 Cu    0.02352   -0.03361    0.00280
 24 Cu    0.02986   -0.07161    0.04579
 25 Cu   -0.02454   -0.03097    0.00185
 26 Cu    0.00369   -0.00371    0.02507
 27 Cu    0.03500    0.00877    0.02106
 28 Cu   -0.02047   -0.01258   -0.00707
 29 Cu   -0.02638   -0.00484    0.03597
 30 Cu    0.03868   -0.02334   -0.01380
 31 Cu   -0.00788    0.06820    0.05650
 32 Cu    0.01990    0.00713    0.01272
 33 Cu    0.00496    0.00239    0.01420
 34 Cu   -0.01980   -0.04035    0.04907
 35 Cu   -0.08026    0.03202   -0.02360
 36 Cu   -0.04886    0.06803   -0.04151
 37 Cu   -0.01545   -0.00697    0.00541
 38 Cu    0.02309   -0.06003    0.04850
 39 Cu   -0.01795    0.04976   -0.04954
 40 Cu    0.03686    0.04164   -0.00830
 41 Cu    0.00784    0.02174   -0.01688
 42 Cu   -0.03532   -0.00186   -0.01478
 43 Cu    0.00247    0.04319   -0.02143
 44 Cu   -0.10362   -0.01040    0.06172
 45 Cu   -0.02578    0.00451   -0.06385
 46 Cu    0.03562    0.02315   -0.02314
 47 Cu    0.08659   -0.03652   -0.03131
 48 Cu    0.03282   -0.00742    0.01508
 49 Cu    0.02604    0.03846    0.00599
 50 Cu   -0.01263   -0.03313   -0.04283
 51 Cu    0.05764   -0.04602    0.04092
 52 Cu    0.01238    0.04626    0.08880
 53 Cu   -0.00070    0.01974    0.06006
 54 Cl    0.00034   -0.17982    0.02960
 55 Cl   -0.02720    0.02533   -0.03965
 56 Cl    0.06669    0.03648   -0.01552
 57 Cl    0.09902   -0.06069    0.01519
 58 Cl   -0.02419    0.01258    0.01671
 59 Cl    0.02211   -0.00739    0.00346
 60 Cl   -0.04896   -0.04878   -0.02023
 61 Cl    0.07569   -0.02521    0.03739
 62 Cl   -0.05738    0.03678    0.03337
 63 Cl   -0.03476   -0.00564   -0.00225
 64 Cl    0.00953    0.20904    0.00875
 65 Cl    0.01365    0.03849    0.02126

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.899574    0.066270   10.198295    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.244342    2.317598   10.265331    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.270297    0.077785   10.153252    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.624602    2.328753   10.051773    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.882746    3.106024   12.242642    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.578195    0.832121   12.220141    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.519406    3.093167   12.269214    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213333    0.818202   12.286192    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512647    1.589860   14.422429    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.827236    3.855441   14.383669    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894014    1.599824   14.407721    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.212348    3.863203   14.378674    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898723    0.093229   16.552518    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204941    2.356907   16.557318    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275843    0.087227   16.529929    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578665    2.350795   16.526323    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.869964    3.098681   18.670925    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583154    0.862025   18.703014    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.529628    3.098570   18.681467    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.208835    0.866448   18.728912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.522906    1.597849   20.936003    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.809675    3.870250   20.782492    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.887418    1.620059   20.903953    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.197154    3.903860   20.687595    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.503002    2.747419    5.147219    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.902360    4.578868   10.130502    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211113    5.358683   12.231365    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808958    5.348252   12.248423    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.144629    6.124856   14.388050    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.524380    6.129458   14.386404    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507801    4.615879   16.519508    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889315    4.610858   16.507781    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196145    5.380162   18.634282    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.817793    5.365745   18.655613    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.130398    6.125384   20.799773    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.472246    6.113392   20.737808    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.172683   -0.158873    7.038517    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.749394    2.320733   10.203670    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.134157    3.109920   12.218478    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.794623    0.819829   12.260397    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.137647    1.592346   14.376384    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440476    3.850113   14.377612    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.518546    0.087357   16.549594    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819740    2.347934   16.523363    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.125990    3.100600   18.649654    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.813820    0.876116   18.696609    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.117040    1.584509   20.861964    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435097    3.876752   20.752732    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.096128    4.575615   10.105425    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.423472    5.359475   12.185750    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744003    6.124660   14.373600    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123031    4.621317   16.506467    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.411454    5.370744   18.649341    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.728069    6.100552   20.692662    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.690364    1.910721   26.155368    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.478128    4.850437    5.251701    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.209918    3.274675   22.660636    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.670512    2.499584    8.145733    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.325493    5.796930    8.236572    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.714096   -0.206437   22.671038    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.237199    2.914837   22.708577    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.911089    2.476606    8.253582    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.225671    5.913784    8.280490    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.588494    0.167382   22.758735    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.551723    3.903328   25.971963    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.578326    0.580649    4.995128    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:09:55 -4527.832920  -2.21
iter:   2 10:10:46 -4527.793810  -3.03  -2.51
iter:   3 10:11:41 -4527.601666c -3.73  -2.56
iter:   4 10:12:33 -4527.599499c -4.79  -2.70
iter:   5 10:13:23 -4527.647369c -4.02  -2.86
iter:   6 10:14:13 -4527.634902c -4.09  -2.92
iter:   7 10:15:12 -4527.566812c -4.42  -3.06
iter:   8 10:16:05 -4527.572219c -5.35  -3.38
iter:   9 10:16:55 -4527.562580c -5.09  -3.55
iter:  10 10:17:47 -4527.573027c -5.63  -3.47
iter:  11 10:18:39 -4527.567705c -5.85  -3.79
iter:  12 10:19:31 -4527.572820c -5.70  -3.66
iter:  13 10:20:22 -4527.572648c -6.25  -4.08c
iter:  14 10:21:16 -4527.571547c -5.95  -4.13c
iter:  15 10:22:06 -4527.570457c -6.40  -4.30c
iter:  16 10:22:55 -4527.571119c -6.47  -4.34c
iter:  17 10:23:46 -4527.573016c -6.76  -4.40c
iter:  18 10:24:34 -4527.571065c -7.35  -4.24c
iter:  19 10:25:25 -4527.571724c -7.49c -4.65c

Converged after 19 iterations.

Dipole moment: (3.967691, -0.319452, 0.494616) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +500.241563
Potential:     -534.021908
External:        +0.000000
XC:            -4492.719679
Entropy (-ST):   -0.623702
Local:           -0.759848
--------------------------
Free energy:   -4527.883574
Extrapolated:  -4527.571724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60821    1.31120
  0   338      0.75809    0.59676
  0   339      0.78852    0.47760
  0   340      0.86418    0.25664

  1   337      0.39329    1.88460
  1   338      0.41111    1.86362
  1   339      0.49164    1.71860
  1   340      0.58313    1.41969


Fermi level: 0.67259

No gap

Forces in eV/Ang:
  0 Cu   -0.01361   -0.00744    0.00189
  1 Cu    0.01506   -0.00818   -0.02631
  2 Cu   -0.00689   -0.01753   -0.00643
  3 Cu   -0.00389    0.01305   -0.02063
  4 Cu   -0.02625    0.01489    0.00109
  5 Cu    0.02029   -0.01213    0.01494
  6 Cu    0.00385    0.01758    0.01780
  7 Cu   -0.00185    0.01000   -0.00889
  8 Cu   -0.00310   -0.00801   -0.00482
  9 Cu   -0.00232    0.01656   -0.00578
 10 Cu   -0.00368    0.00069   -0.03343
 11 Cu   -0.01781   -0.01470   -0.00294
 12 Cu   -0.01052   -0.01355   -0.01559
 13 Cu   -0.01207    0.00040   -0.02386
 14 Cu    0.00135    0.00448   -0.01500
 15 Cu    0.00535   -0.00442    0.01798
 16 Cu    0.01510   -0.00548   -0.02971
 17 Cu    0.00652    0.00377    0.02026
 18 Cu    0.00185   -0.00756    0.00823
 19 Cu   -0.00131   -0.02734   -0.01877
 20 Cu   -0.02642    0.00777    0.01861
 21 Cu   -0.01362   -0.00330   -0.02025
 22 Cu   -0.01853   -0.00378    0.00471
 23 Cu    0.01473    0.00155   -0.00993
 24 Cu    0.00807   -0.06214    0.03370
 25 Cu   -0.00813   -0.01279   -0.00267
 26 Cu    0.00845    0.00114    0.01264
 27 Cu    0.01690    0.00684    0.00122
 28 Cu   -0.01267   -0.00256    0.00357
 29 Cu   -0.00956   -0.00648    0.01188
 30 Cu    0.00798   -0.00287   -0.00735
 31 Cu   -0.00910    0.02492    0.02103
 32 Cu    0.01899    0.00278    0.00849
 33 Cu    0.00220    0.00328    0.00670
 34 Cu   -0.00799   -0.01759    0.02636
 35 Cu   -0.00875    0.01844    0.00070
 36 Cu   -0.04168    0.02809   -0.00676
 37 Cu   -0.00153   -0.00132    0.00089
 38 Cu    0.00940   -0.02455    0.02825
 39 Cu   -0.00171    0.02722   -0.03417
 40 Cu    0.01116    0.01502   -0.00280
 41 Cu   -0.00062    0.00800   -0.00668
 42 Cu   -0.01960   -0.01161    0.00090
 43 Cu    0.00114    0.01976   -0.00806
 44 Cu   -0.04981   -0.00468    0.03552
 45 Cu   -0.01462    0.00097   -0.02315
 46 Cu    0.01367    0.00533   -0.02581
 47 Cu    0.03626   -0.02722   -0.00707
 48 Cu    0.02382    0.00110    0.01943
 49 Cu    0.01737    0.02596    0.01578
 50 Cu   -0.00755   -0.00826   -0.01954
 51 Cu    0.01853   -0.02942    0.02616
 52 Cu    0.01103    0.01069    0.04326
 53 Cu    0.00345    0.01141    0.02138
 54 Cl    0.02975   -0.12832    0.00801
 55 Cl   -0.00466    0.05313   -0.03044
 56 Cl    0.03414    0.02358    0.00773
 57 Cl    0.02164   -0.01493    0.03609
 58 Cl   -0.04790   -0.01261    0.01525
 59 Cl    0.02615   -0.00536   -0.02847
 60 Cl   -0.02196   -0.03871   -0.00811
 61 Cl    0.05105   -0.01128    0.00137
 62 Cl   -0.06495    0.02388   -0.00170
 63 Cl   -0.02296    0.00723   -0.00924
 64 Cl    0.03470    0.15228   -0.03142
 65 Cl    0.02406    0.01265   -0.01532

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.903581    0.067250   10.191417    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.227013    2.325101   10.274166    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276026    0.063530   10.149916    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.626863    2.320678   10.069320    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.876274    3.104822   12.248094    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.572416    0.831615   12.223507    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.520379    3.088753   12.261559    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.208493    0.814494   12.288503    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508956    1.597429   14.422735    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824958    3.856621   14.379450    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893021    1.598805   14.412920    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.209809    3.864166   14.374214    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.901682    0.104230   16.562084    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.207311    2.364670   16.567263    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275502    0.094463   16.534690    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581704    2.355599   16.525260    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.866425    3.112737   18.683427    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587098    0.871449   18.706265    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.533738    3.106106   18.682283    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.211418    0.881062   18.736471    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.532169    1.604406   20.945242    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.814097    3.882052   20.784280    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.895183    1.629274   20.907121    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.199526    3.917196   20.691592    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.498505    2.758211    5.146792    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.882417    4.582979   10.144693    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204340    5.356243   12.234518    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.797820    5.348316   12.241508    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.142157    6.129454   14.391817    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.525789    6.130155   14.385430    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504122    4.626578   16.518411    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888134    4.610034   16.503743    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200399    5.387018   18.633776    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.822404    5.374285   18.654974    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.136862    6.138108   20.801363    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.486135    6.119843   20.738199    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.095667   -0.136341    7.049131    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.739530    2.305874   10.187362    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121797    3.107699   12.216083    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.791095    0.811107   12.257030    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131795    1.589291   14.377145    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434872    3.847937   14.379000    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.520979    0.091785   16.553562    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820506    2.353291   16.523934    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.131598    3.111604   18.646649    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.817149    0.886029   18.701391    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.122300    1.586631   20.852552    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.428687    3.887161   20.764354    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.079889    4.563684   10.104736    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.408256    5.354966   12.195694    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.740557    6.127985   14.378374    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.117170    4.628106   16.502743    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.413474    5.376238   18.645117    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.734526    6.108698   20.688815    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.786579    1.927020   26.224649    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.428234    4.865722    5.241255    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.204212    3.235737   22.662994    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.777174    2.457103    8.118258    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.267290    5.757100    8.231899    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.703942   -0.214792   22.676846    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.267765    2.901037   22.703614    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.960242    2.444995    8.258194    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.179270    5.892672    8.291487    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.537133    0.121916   22.769407    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.581444    3.912358   25.774390    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.643387    0.589399    5.019904    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:26:52 -4527.843008  -2.01
iter:   2 10:27:41 -4527.939218  -3.03  -2.56
iter:   3 10:28:31 -4527.718925c -3.66  -2.33
iter:   4 10:29:21 -4527.835982c -3.60  -2.67
iter:   5 10:30:11 -4527.617528c -3.41  -2.55
iter:   6 10:31:01 -4527.582458c -3.94  -2.82
iter:   7 10:31:49 -4527.562224c -4.47  -3.03
iter:   8 10:32:39 -4527.559858c -5.68  -2.84
iter:   9 10:33:28 -4527.553526c -4.66  -2.94
iter:  10 10:34:17 -4527.559710c -4.29  -3.04
iter:  11 10:35:07 -4527.561248c -5.27  -3.38
iter:  12 10:35:56 -4527.562502c -5.04  -3.36
iter:  13 10:36:54 -4527.568907c -5.31  -3.54
iter:  14 10:37:51 -4527.558484c -5.59  -3.74
iter:  15 10:38:48 -4527.563219c -5.98  -3.69
iter:  16 10:39:42 -4527.561879c -6.20  -3.93
iter:  17 10:40:30 -4527.563042c -6.78  -4.03c
iter:  18 10:41:16 -4527.562973c -6.51  -4.11c
iter:  19 10:41:58 -4527.563680c -6.79  -4.12c
iter:  20 10:42:41 -4527.564284c -6.73  -4.21c
iter:  21 10:43:29 -4527.562806c -6.77  -4.34c
iter:  22 10:44:17 -4527.563569c -7.75c -4.42c

Converged after 22 iterations.

Dipole moment: (6.059344, 1.497924, 0.507455) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.740913
Potential:     -532.103567
External:        +0.000000
XC:            -4492.119931
Entropy (-ST):   -0.629501
Local:           -0.766234
--------------------------
Free energy:   -4527.878320
Extrapolated:  -4527.563569

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60765    1.28877
  0   338      0.75277    0.59603
  0   339      0.78435    0.47278
  0   340      0.85751    0.25928

  1   337      0.38861    1.88371
  1   338      0.40807    1.86047
  1   339      0.48601    1.71894
  1   340      0.57101    1.44659


Fermi level: 0.66709

No gap

Forces in eV/Ang:
  0 Cu   -0.00921   -0.01622    0.00263
  1 Cu    0.02644   -0.01122   -0.11452
  2 Cu   -0.02375   -0.01277   -0.04239
  3 Cu   -0.03439    0.03312   -0.01089
  4 Cu   -0.02795    0.01062    0.01572
  5 Cu    0.03704   -0.03000    0.00523
  6 Cu   -0.00963    0.02499    0.04358
  7 Cu   -0.01035    0.02699   -0.01629
  8 Cu    0.00068   -0.03396   -0.00108
  9 Cu   -0.01042    0.02441    0.00807
 10 Cu   -0.00742    0.01449   -0.03397
 11 Cu   -0.01261   -0.01513    0.02161
 12 Cu   -0.01855   -0.03618   -0.04743
 13 Cu   -0.01735    0.00071   -0.05159
 14 Cu    0.00747   -0.00627   -0.03125
 15 Cu   -0.01063    0.00120    0.04083
 16 Cu    0.04118   -0.02225   -0.06584
 17 Cu    0.00577   -0.00403    0.00909
 18 Cu    0.00051    0.00902    0.02184
 19 Cu    0.00761   -0.04925   -0.03388
 20 Cu   -0.01932    0.00980    0.01288
 21 Cu   -0.00864   -0.02772   -0.02228
 22 Cu   -0.03665    0.00341    0.01647
 23 Cu    0.01482   -0.01679   -0.00172
 24 Cu    0.01340   -0.03872    0.04474
 25 Cu   -0.01665   -0.02783    0.00269
 26 Cu    0.00677   -0.00154    0.01821
 27 Cu    0.03081    0.01109    0.02000
 28 Cu   -0.01570   -0.00985    0.00087
 29 Cu   -0.02424    0.00002    0.03175
 30 Cu    0.02583   -0.02498   -0.00792
 31 Cu   -0.00811    0.04929    0.04573
 32 Cu    0.01409    0.00646    0.01440
 33 Cu    0.00185   -0.00136    0.01524
 34 Cu   -0.00454   -0.03402    0.03629
 35 Cu   -0.06025    0.02503   -0.02526
 36 Cu   -0.05563    0.06938   -0.06032
 37 Cu    0.00032   -0.00153   -0.00204
 38 Cu    0.01745   -0.04014    0.03314
 39 Cu   -0.01135    0.04394   -0.03520
 40 Cu    0.02529    0.03202   -0.00523
 41 Cu    0.00318    0.01485   -0.00946
 42 Cu   -0.02944    0.00010   -0.00676
 43 Cu   -0.00254    0.02853   -0.01214
 44 Cu   -0.07313   -0.00950    0.04570
 45 Cu   -0.02431   -0.00540   -0.04322
 46 Cu    0.02467    0.02280   -0.02290
 47 Cu    0.06665   -0.02962   -0.01725
 48 Cu    0.03464    0.00986    0.01249
 49 Cu    0.02556    0.02989    0.01092
 50 Cu   -0.00776   -0.02112   -0.02805
 51 Cu    0.03746   -0.03598    0.03417
 52 Cu    0.00987    0.02612    0.06891
 53 Cu    0.00589    0.01153    0.04425
 54 Cl   -0.06038    0.55747   -0.15990
 55 Cl   -0.00920    0.00466   -0.04543
 56 Cl    0.04066    0.02790   -0.00761
 57 Cl    0.08873   -0.06430    0.04473
 58 Cl   -0.01423    0.01532    0.01119
 59 Cl    0.02459   -0.00571    0.00852
 60 Cl   -0.07319   -0.04554   -0.04561
 61 Cl    0.06500   -0.00768    0.00115
 62 Cl   -0.04380    0.02129    0.01903
 63 Cl   -0.02051   -0.00882   -0.01471
 64 Cl    0.11478   -0.48987    0.19966
 65 Cl    0.00809    0.01107    0.05366

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.901264    0.066684   10.195394    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.237033    2.320763   10.269057    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.272714    0.071772   10.151845    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.625555    2.325347   10.059174    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.880016    3.105517   12.244941    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.575757    0.831908   12.221561    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.519817    3.091306   12.265985    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.211291    0.816638   12.287167    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511090    1.593052   14.422558    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.826275    3.855939   14.381890    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893596    1.599394   14.409914    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.211277    3.863609   14.376793    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.899971    0.097869   16.556553    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205941    2.360182   16.561513    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275699    0.090280   16.531937    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579947    2.352821   16.525874    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.868471    3.104610   18.676198    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584817    0.866000   18.704385    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.531362    3.101748   18.681811    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.209925    0.872613   18.732100    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.526813    1.600615   20.939900    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.811540    3.875228   20.783246    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.890693    1.623946   20.905290    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.198155    3.909485   20.689281    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.501105    2.751971    5.147039    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.893948    4.580602   10.136488    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208256    5.357654   12.232695    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.804260    5.348279   12.245506    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.143587    6.126795   14.389639    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.524974    6.129752   14.385993    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506249    4.620392   16.519045    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888817    4.610510   16.506078    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.197940    5.383054   18.634069    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.819738    5.369347   18.655344    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.133125    6.130751   20.800444    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.478105    6.116113   20.737973    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.140197   -0.149369    7.042994    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.745233    2.314465   10.196791    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.128944    3.108983   12.217467    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.793135    0.816150   12.258977    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.135179    1.591057   14.376705    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438112    3.849195   14.378197    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.519572    0.089225   16.551267    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820063    2.350193   16.523604    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.128355    3.105241   18.648386    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.815224    0.880297   18.698626    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.119258    1.585404   20.857994    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432393    3.881143   20.757635    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.089278    4.570582   10.105134    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.417054    5.357573   12.189944    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742549    6.126062   14.375614    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.120559    4.624180   16.504896    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.412306    5.373062   18.647559    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.730793    6.103988   20.691039    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.730948    1.917596   26.184591    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.457083    4.856884    5.247295    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.207511    3.258251   22.661630    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.715503    2.481665    8.134143    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.300943    5.780129    8.234601    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.709813   -0.209961   22.673488    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.250092    2.909016   22.706484    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.931822    2.463273    8.255528    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.206099    5.904879    8.285129    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.566829    0.148204   22.763237    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.564259    3.907137   25.888625    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.605769    0.584340    5.005579    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:45:51 -4527.616808  -2.52
iter:   2 10:46:48 -4528.175150  -3.14  -2.66
iter:   3 10:47:39 -4527.710974  -3.62  -2.52
iter:   4 10:48:29 -4527.647814  -4.36  -2.77
iter:   5 10:49:18 -4527.608303c -4.07  -2.93
iter:   6 10:50:12 -4527.572824c -3.86  -2.67
iter:   7 10:51:08 -4527.622073c -4.25  -2.95
iter:   8 10:52:05 -4527.574567c -5.12  -3.12
iter:   9 10:52:54 -4527.576405c -4.96  -3.36
iter:  10 10:53:44 -4527.566400c -5.11  -3.35
iter:  11 10:54:39 -4527.584347c -5.02  -3.34
iter:  12 10:55:34 -4527.574300c -6.11  -3.65
iter:  13 10:56:33 -4527.570863c -5.55  -3.86
iter:  14 10:57:29 -4527.573738c -6.52  -4.03c
iter:  15 10:58:20 -4527.573955c -6.26  -4.28c
iter:  16 10:59:12 -4527.573422c -6.98  -4.49c
iter:  17 11:00:03 -4527.573978c -7.79c -4.48c

Converged after 17 iterations.

Dipole moment: (4.827219, 0.355921, 0.498137) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +499.268778
Potential:     -533.286513
External:        +0.000000
XC:            -4492.498404
Entropy (-ST):   -0.626382
Local:           -0.744648
--------------------------
Free energy:   -4527.887169
Extrapolated:  -4527.573978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60764    1.30233
  0   338      0.75563    0.59648
  0   339      0.78627    0.47657
  0   340      0.86108    0.25791

  1   337      0.39118    1.88413
  1   338      0.40984    1.86200
  1   339      0.48955    1.71754
  1   340      0.57795    1.43051


Fermi level: 0.67006

No gap

Forces in eV/Ang:
  0 Cu   -0.01182   -0.01084    0.00195
  1 Cu    0.01980   -0.01031   -0.05980
  2 Cu   -0.01438   -0.01460   -0.02354
  3 Cu   -0.01672    0.02167   -0.01902
  4 Cu   -0.02706    0.01280    0.00729
  5 Cu    0.02604   -0.02041    0.01037
  6 Cu   -0.00095    0.01938    0.03047
  7 Cu   -0.00380    0.01670   -0.01048
  8 Cu   -0.00091   -0.01907   -0.00279
  9 Cu   -0.00720    0.01901    0.00041
 10 Cu   -0.00374    0.00651   -0.03224
 11 Cu   -0.01488   -0.01488    0.00951
 12 Cu   -0.01332   -0.02321   -0.03051
 13 Cu   -0.01287    0.00252   -0.03640
 14 Cu    0.00260   -0.00105   -0.02373
 15 Cu   -0.00098   -0.00040    0.02673
 16 Cu    0.02824   -0.00985   -0.04276
 17 Cu    0.00627    0.00102    0.01759
 18 Cu    0.00004    0.00008    0.01520
 19 Cu    0.00446   -0.03427   -0.02298
 20 Cu   -0.02357    0.01062    0.01721
 21 Cu   -0.01117   -0.01377   -0.02019
 22 Cu   -0.02533    0.00190    0.01111
 23 Cu    0.01378   -0.00617   -0.00623
 24 Cu    0.01148   -0.04866    0.03779
 25 Cu   -0.01412   -0.01883   -0.00319
 26 Cu    0.00672    0.00120    0.01661
 27 Cu    0.02306    0.00784    0.00851
 28 Cu   -0.01312   -0.00474    0.00248
 29 Cu   -0.01653   -0.00437    0.02156
 30 Cu    0.01446   -0.01311   -0.00860
 31 Cu   -0.00759    0.03583    0.03153
 32 Cu    0.01619    0.00309    0.01182
 33 Cu    0.00218    0.00032    0.01156
 34 Cu   -0.00591   -0.02471    0.03082
 35 Cu   -0.03039    0.02012   -0.00924
 36 Cu   -0.05447    0.04247   -0.02671
 37 Cu   -0.00094   -0.00204   -0.00208
 38 Cu    0.01017   -0.03185    0.03007
 39 Cu   -0.00729    0.03411   -0.03340
 40 Cu    0.01466    0.02162   -0.00375
 41 Cu    0.00091    0.01202   -0.00629
 42 Cu   -0.02285   -0.00563   -0.00374
 43 Cu   -0.00228    0.02399   -0.01117
 44 Cu   -0.06008   -0.00477    0.04193
 45 Cu   -0.01992   -0.00091   -0.02969
 46 Cu    0.01766    0.01461   -0.02355
 47 Cu    0.05000   -0.02720   -0.01021
 48 Cu    0.02803    0.00261    0.01452
 49 Cu    0.02040    0.02917    0.01409
 50 Cu   -0.00823   -0.01263   -0.02196
 51 Cu    0.02657   -0.03179    0.02858
 52 Cu    0.01180    0.01705    0.05541
 53 Cu    0.00470    0.01047    0.03007
 54 Cl   -0.00396    0.12779   -0.04138
 55 Cl   -0.00912    0.03303   -0.03845
 56 Cl    0.03713    0.02486   -0.00023
 57 Cl    0.05143   -0.03480    0.03497
 58 Cl   -0.02470    0.00025    0.00788
 59 Cl    0.02232   -0.00762   -0.01052
 60 Cl   -0.04412   -0.04169   -0.01827
 61 Cl    0.05869   -0.00708    0.00345
 62 Cl   -0.05217    0.01756    0.00868
 63 Cl   -0.02299    0.00016   -0.00477
 64 Cl    0.05862   -0.08634    0.05283
 65 Cl    0.02708    0.01067    0.00910

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.900991    0.064367   10.192669    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.233673    2.322141   10.272855    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.272969    0.064539   10.148988    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.625217    2.323833   10.062626    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.875298    3.107060   12.246500    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.577220    0.830424   12.223124    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.519508    3.093031   12.267815    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.210264    0.817837   12.286747    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510014    1.594065   14.422008    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824980    3.858938   14.381477    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893372    1.599179   14.406797    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.208133    3.862288   14.376570    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.899937    0.098956   16.556930    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205803    2.362064   16.559686    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275716    0.092860   16.532009    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582098    2.353014   16.527414    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.870525    3.107470   18.674625    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586874    0.868529   18.707961    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.532077    3.101717   18.679918    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.211382    0.872786   18.732350    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.525820    1.603010   20.947463    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.811576    3.876941   20.778692    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.890573    1.625203   20.906943    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.200464    3.912695   20.687604    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.499041    2.751516    5.143655    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.886921    4.579995   10.140370    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.207255    5.357486   12.235583    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.804193    5.349663   12.245058    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.141230    6.128479   14.392417    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.523930    6.129187   14.387819    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506249    4.622919   16.518629    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888751    4.613960   16.508334    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.201528    5.385745   18.635683    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.821823    5.372160   18.655342    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.133510    6.131207   20.806061    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.479605    6.119182   20.738763    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.116913   -0.136228    7.034974    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.742868    2.311225   10.193284    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126963    3.106199   12.220823    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.792378    0.816980   12.254836    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.134871    1.592070   14.376987    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437004    3.850110   14.379379    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.518274    0.089061   16.552381    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820388    2.353458   16.521893    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.124496    3.107041   18.650247    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.814333    0.881786   18.698167    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.120530    1.587334   20.852639    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.434950    3.879661   20.756386    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.088239    4.568369   10.108986    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.415721    5.360357   12.195234    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741097    6.126977   14.375587    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121453    4.622406   16.508240    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.415006    5.375876   18.652723    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.732408    6.108041   20.694859    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.751767    1.927533   26.197538    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.445444    4.858976    5.238780    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.211810    3.253672   22.658910    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.748011    2.468945    8.134460    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.288676    5.771297    8.233328    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.706788   -0.214485   22.676662    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.258538    2.898455   22.701767    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.949014    2.453203    8.258340    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.184011    5.902240    8.287348    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.544233    0.138589   22.768559    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.576429    3.907745   25.853228    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.624955    0.585416    5.001281    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:01:23 -4527.631389  -3.13
iter:   2 11:02:14 -4527.603519  -4.04  -3.07
iter:   3 11:03:04 -4527.602465c -4.54  -2.78
iter:   4 11:03:55 -4527.601859c -4.64  -3.21
iter:   5 11:04:46 -4527.578389c -4.65  -3.21
iter:   6 11:05:39 -4527.578704c -5.33  -3.33
iter:   7 11:06:34 -4527.576737c -5.55  -3.59
iter:   8 11:07:32 -4527.594290c -4.93  -3.61
iter:   9 11:08:29 -4527.588235c -6.15  -3.68
iter:  10 11:09:26 -4527.584285c -5.80  -3.86
iter:  11 11:10:22 -4527.583566c -6.07  -4.10c
iter:  12 11:11:14 -4527.582380c -6.56  -4.17c
iter:  13 11:12:06 -4527.583536c -6.80  -4.37c
iter:  14 11:12:59 -4527.582725c -7.87c -4.56c

Converged after 14 iterations.

Dipole moment: (5.820951, 0.873501, 0.506391) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +499.142293
Potential:     -533.164741
External:        +0.000000
XC:            -4492.482961
Entropy (-ST):   -0.628614
Local:           -0.763008
--------------------------
Free energy:   -4527.897032
Extrapolated:  -4527.582725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60750    1.30254
  0   338      0.75398    0.60297
  0   339      0.78701    0.47354
  0   340      0.86080    0.25831

  1   337      0.39143    1.88375
  1   338      0.41062    1.86086
  1   339      0.49014    1.71585
  1   340      0.57821    1.42906


Fermi level: 0.66996

No gap

Forces in eV/Ang:
  0 Cu   -0.01247   -0.00362    0.00671
  1 Cu    0.02941   -0.00883   -0.03376
  2 Cu   -0.01406   -0.00135   -0.02323
  3 Cu   -0.01950    0.01075    0.00318
  4 Cu   -0.01276    0.00840    0.00617
  5 Cu    0.01279   -0.02431   -0.00644
  6 Cu   -0.00076    0.01438    0.01537
  7 Cu   -0.00240    0.01191   -0.01024
  8 Cu    0.00684   -0.02385   -0.00247
  9 Cu   -0.00427    0.01199    0.00774
 10 Cu   -0.01149    0.00814   -0.01336
 11 Cu   -0.00754   -0.00440    0.01652
 12 Cu   -0.01516   -0.02284   -0.02842
 13 Cu   -0.01158   -0.00282   -0.03123
 14 Cu    0.00139   -0.00138   -0.01671
 15 Cu   -0.00977    0.00195    0.02460
 16 Cu    0.01957   -0.01712   -0.03759
 17 Cu    0.00302    0.00207   -0.00639
 18 Cu   -0.00828    0.00261    0.01731
 19 Cu   -0.00069   -0.02985   -0.01243
 20 Cu   -0.00634    0.00106   -0.00701
 21 Cu   -0.00261   -0.01628   -0.00301
 22 Cu   -0.01987   -0.00114    0.00358
 23 Cu    0.00368   -0.01234    0.00360
 24 Cu    0.01458   -0.01572    0.03660
 25 Cu   -0.00446   -0.00901   -0.00271
 26 Cu    0.00756    0.00480    0.00377
 27 Cu    0.02189    0.00426    0.01396
 28 Cu   -0.00674   -0.00986   -0.00142
 29 Cu   -0.02060    0.00148    0.01408
 30 Cu    0.01285   -0.01734   -0.00226
 31 Cu   -0.00543    0.02946    0.02522
 32 Cu    0.00496    0.00790    0.00743
 33 Cu    0.00119    0.00154    0.01379
 34 Cu   -0.00141   -0.02583    0.02271
 35 Cu   -0.03113    0.01455   -0.00689
 36 Cu   -0.06148    0.04019   -0.02515
 37 Cu    0.00521    0.00500   -0.00185
 38 Cu    0.00646   -0.01875    0.01412
 39 Cu   -0.00154    0.02808   -0.02135
 40 Cu    0.01293    0.01726   -0.00445
 41 Cu   -0.00161    0.01223    0.00236
 42 Cu   -0.01675    0.00180   -0.00595
 43 Cu   -0.00282    0.00856   -0.00923
 44 Cu   -0.02871   -0.00700    0.02199
 45 Cu   -0.01525   -0.00661   -0.02503
 46 Cu    0.00839    0.01747   -0.01481
 47 Cu    0.04838   -0.01138   -0.01003
 48 Cu    0.02335    0.00892    0.00554
 49 Cu    0.01238    0.01875    0.00661
 50 Cu   -0.00536   -0.00776   -0.01816
 51 Cu    0.02706   -0.01867    0.01900
 52 Cu    0.00242    0.00790    0.04161
 53 Cu    0.00823    0.00389    0.02389
 54 Cl    0.00672    0.08645   -0.02369
 55 Cl   -0.00593    0.00105   -0.03013
 56 Cl    0.02472    0.02149   -0.00870
 57 Cl    0.05303   -0.03229   -0.02513
 58 Cl   -0.02022   -0.00761    0.01191
 59 Cl    0.02242   -0.00413    0.00084
 60 Cl   -0.06906   -0.01094   -0.01302
 61 Cl    0.03563   -0.01375   -0.00654
 62 Cl   -0.05670    0.02711    0.01083
 63 Cl   -0.00651   -0.00170    0.00082
 64 Cl    0.06132   -0.06468    0.03592
 65 Cl    0.01099    0.00860    0.03210

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.900210    0.057758   10.184894    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.224087    2.326076   10.283690    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.273699    0.043900   10.140835    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.624253    2.319515   10.072477    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.861836    3.111462   12.250946    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.581392    0.826191   12.227585    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.518628    3.097953   12.273038    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207333    0.821258   12.285549    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.506943    1.596956   14.420440    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821284    3.867498   14.380300    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892736    1.598566   14.397904    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.199161    3.858518   14.375934    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.899841    0.102057   16.558006    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205409    2.367436   16.554475    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275764    0.100222   16.532212    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.588236    2.353566   16.531809    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.876386    3.115632   18.670137    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592744    0.875744   18.718165    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.534117    3.101627   18.674515    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215540    0.873281   18.733063    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.522987    1.609843   20.969044    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.811678    3.881827   20.765696    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.890229    1.628791   20.911659    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.207054    3.921855   20.682818    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.493154    2.750217    5.133999    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.866870    4.578261   10.151448    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204398    5.357008   12.243825    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.804001    5.353613   12.243780    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.134505    6.133284   14.400342    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520952    6.127576   14.393029    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506250    4.630130   16.517440    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888562    4.623803   16.514771    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.211768    5.393421   18.640291    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.827775    5.380186   18.655337    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.134611    6.132507   20.822090    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.483885    6.127937   20.741015    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.050475   -0.098730    7.012088    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.736118    2.301978   10.183275    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121309    3.098254   12.230399    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.790219    0.819349   12.243019    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.133992    1.594960   14.377792    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.433842    3.852720   14.382751    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.514570    0.088592   16.555557    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821315    2.362775   16.517011    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.113484    3.112176   18.655555    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.811788    0.886034   18.696854    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.124157    1.592840   20.837358    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.442246    3.875432   20.752822    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.085272    4.562055   10.119978    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.411918    5.368303   12.210326    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.736953    6.129587   14.375511    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124005    4.617344   16.517783    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.422710    5.383908   18.667460    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.737019    6.119605   20.705759    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.811173    1.955887   26.234479    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.412235    4.864944    5.214483    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.224078    3.240609   22.651148    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.840773    2.432649    8.135362    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.253675    5.746094    8.229697    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.698157   -0.227396   22.685718    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.282638    2.868318   22.688306    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.998072    2.424468    8.266366    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.120983    5.894709    8.293680    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.479755    0.111154   22.783746    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.611154    3.909480   25.752225    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.679701    0.588485    4.989019    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:14:21 -4528.040834  -2.19
iter:   2 11:15:12 -4528.109598  -2.99  -2.53
iter:   3 11:16:03 -4527.777240c -3.58  -2.30
iter:   4 11:16:58 -4527.753410  -4.18  -2.71
iter:   5 11:17:55 -4527.595773c -3.80  -2.73
iter:   6 11:18:51 -4527.585904c -4.19  -2.96
iter:   7 11:19:45 -4527.586800c -4.62  -3.05
iter:   8 11:20:44 -4527.710875c -3.86  -2.90
iter:   9 11:21:44 -4527.661238c -4.65  -2.99
iter:  10 11:22:35 -4527.620869c -5.10  -3.15
iter:  11 11:23:27 -4527.594841c -5.17  -3.30
iter:  12 11:24:17 -4527.576669c -4.82  -3.44
iter:  13 11:25:17 -4527.629978c -4.62  -3.15
iter:  14 11:26:16 -4527.601639c -5.68  -3.36
iter:  15 11:27:14 -4527.591657c -5.75  -3.75
iter:  16 11:28:04 -4527.588371c -6.43  -4.04c
iter:  17 11:28:54 -4527.592864c -6.19  -3.95
iter:  18 11:29:49 -4527.592741c -7.16  -4.26c
iter:  19 11:30:48 -4527.591509c -7.01  -4.37c
iter:  20 11:31:33 -4527.591729c -7.34  -4.44c
iter:  21 11:32:15 -4527.593598c -7.31  -4.45c
iter:  22 11:32:58 -4527.592850c -7.25  -4.42c
iter:  23 11:33:40 -4527.592435c -7.63c -4.68c

Converged after 23 iterations.

Dipole moment: (8.059493, 2.425041, 0.524253) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +498.795145
Potential:     -532.915013
External:        +0.000000
XC:            -4492.394239
Entropy (-ST):   -0.630922
Local:           -0.762867
--------------------------
Free energy:   -4527.907896
Extrapolated:  -4527.592435

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60794    1.29857
  0   338      0.75057    0.61560
  0   339      0.79015    0.46075
  0   340      0.86137    0.25608

  1   337      0.39185    1.88282
  1   338      0.40979    1.86138
  1   339      0.48776    1.72057
  1   340      0.57967    1.42131


Fermi level: 0.66953

No gap

Forces in eV/Ang:
  0 Cu   -0.01105    0.01394    0.02751
  1 Cu    0.04068   -0.00300    0.03231
  2 Cu   -0.01816    0.02293   -0.02685
  3 Cu   -0.01667   -0.01596    0.07460
  4 Cu    0.02281   -0.00496    0.00251
  5 Cu   -0.02035   -0.03496   -0.04811
  6 Cu   -0.00454    0.00023   -0.01857
  7 Cu   -0.00234    0.00107   -0.00258
  8 Cu    0.02559   -0.03447   -0.00431
  9 Cu    0.00009   -0.00686    0.02818
 10 Cu   -0.03343    0.01228    0.03953
 11 Cu    0.01242    0.02639    0.03488
 12 Cu   -0.01863   -0.01945   -0.02415
 13 Cu   -0.00756   -0.01603   -0.01668
 14 Cu   -0.00140   -0.00288   -0.00049
 15 Cu   -0.03157    0.01145    0.01554
 16 Cu   -0.00154   -0.03380   -0.02252
 17 Cu   -0.00201    0.00872   -0.06303
 18 Cu   -0.02936    0.01748    0.01846
 19 Cu   -0.01756   -0.01285    0.01481
 20 Cu    0.05142   -0.02939   -0.07522
 21 Cu    0.01724   -0.02064    0.04276
 22 Cu   -0.00785   -0.00958   -0.01164
 23 Cu   -0.01945   -0.02448    0.03478
 24 Cu    0.02682    0.07037    0.01902
 25 Cu    0.01699    0.01811   -0.00154
 26 Cu    0.00502    0.01240   -0.02487
 27 Cu    0.01562   -0.00509    0.03194
 28 Cu    0.00789   -0.02139   -0.01216
 29 Cu   -0.03196    0.01937   -0.00600
 30 Cu    0.00959   -0.02916    0.01428
 31 Cu    0.00322    0.01336    0.00810
 32 Cu   -0.02417    0.02415    0.00060
 33 Cu   -0.00151    0.00488    0.02500
 34 Cu    0.01306   -0.02549    0.00808
 35 Cu   -0.02994    0.00502   -0.00260
 36 Cu   -0.08586    0.05199   -0.04683
 37 Cu    0.01826    0.02624   -0.00905
 38 Cu   -0.00169    0.02059   -0.02231
 39 Cu    0.00798    0.00824    0.01998
 40 Cu    0.00868    0.00596   -0.00672
 41 Cu   -0.00974    0.01307    0.02713
 42 Cu   -0.00276    0.02541   -0.00986
 43 Cu   -0.00841   -0.02934   -0.00232
 44 Cu    0.05731   -0.01044   -0.02738
 45 Cu    0.00220   -0.01690   -0.00562
 46 Cu   -0.01257    0.02570    0.00541
 47 Cu    0.04270    0.03330   -0.00820
 48 Cu    0.00884    0.02302   -0.01195
 49 Cu   -0.00881   -0.01310   -0.01268
 50 Cu    0.00200    0.00508   -0.00563
 51 Cu    0.02593    0.02235   -0.00580
 52 Cu   -0.02235   -0.01724    0.00171
 53 Cu    0.02075   -0.00560    0.01673
 54 Cl   -0.01975    0.16270   -0.05955
 55 Cl   -0.01475   -0.07749   -0.02713
 56 Cl    0.00167   -0.00614    0.00134
 57 Cl    0.09739   -0.04655   -0.15507
 58 Cl    0.00597   -0.00075   -0.00154
 59 Cl    0.00166   -0.01201    0.00913
 60 Cl   -0.11835    0.03883   -0.01178
 61 Cl    0.00914   -0.00764   -0.03942
 62 Cl   -0.00775    0.00125    0.06559
 63 Cl    0.01591   -0.03478   -0.00608
 64 Cl    0.06898   -0.11234    0.10407
 65 Cl   -0.01854   -0.00992    0.12158

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.900937    0.060323   10.181461    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.212371    2.334914   10.289570    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.277790    0.028705   10.131573    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.619890    2.320699   10.092109    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.850614    3.116985   12.254968    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.580590    0.823011   12.229588    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.518940    3.102561   12.268563    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.201476    0.825568   12.284180    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.502853    1.598781   14.415873    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.816047    3.874725   14.376292    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.886694    1.600013   14.395778    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.191108    3.857580   14.372882    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896423    0.102678   16.557296    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202571    2.372008   16.548976    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275172    0.104373   16.531087    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.588032    2.355081   16.539207    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.879665    3.120435   18.670706    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.598694    0.883257   18.721462    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.534672    3.106866   18.667868    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.216485    0.871932   18.727127    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.532756    1.606790   20.949350    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.815003    3.882872   20.755862    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.895032    1.631315   20.918214    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.213031    3.926427   20.680970    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.482835    2.765728    5.146675    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.847952    4.583081   10.160122    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.199676    5.358019   12.248465    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800356    5.359369   12.240548    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127706    6.135462   14.402983    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514978    6.129187   14.394985    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504796    4.634532   16.511287    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.884996    4.630374   16.519897    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.219689    5.398121   18.643238    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.833412    5.384749   18.656318    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.140984    6.134024   20.832087    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.492192    6.139693   20.739806    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.957865   -0.053934    7.039294    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.730679    2.291850   10.162153    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.111375    3.095613   12.230813    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.785906    0.823136   12.229142    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131306    1.597946   14.376224    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.426550    3.853965   14.385337    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509013    0.089466   16.554041    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819323    2.368738   16.510028    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.109742    3.114530   18.660427    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.812040    0.884401   18.686532    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.129625    1.596982   20.825444    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.448528    3.872711   20.768427    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.075514    4.560942   10.117836    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.402005    5.372109   12.219847    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.730297    6.131185   14.372623    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124413    4.614561   16.522339    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.428325    5.385291   18.680581    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.745380    6.123379   20.710764    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.896470    1.992862   26.322483    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.369003    4.883331    5.159734    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.200554    3.216227   22.649000    ( 0.0000,  0.0000,  0.0000)
  57 Cl     3.987549    2.384112    8.108693    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.180973    5.714696    8.221407    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.703634   -0.244499   22.688194    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.251914    2.859343   22.678467    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.067370    2.398632    8.263724    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.071521    5.890424    8.303965    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.454061    0.048706   22.797971    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.664852    3.908869   25.625168    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.759909    0.603651    5.058173    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:34:55 -4527.756234  -2.00
iter:   2 11:35:45 -4527.725034  -3.14  -2.62
iter:   3 11:36:34 -4527.723848c -3.86  -2.50
iter:   4 11:37:22 -4527.699841c -3.64  -2.68
iter:   5 11:38:17 -4527.805483c -3.40  -2.72
iter:   6 11:39:20 -4527.620837c -4.16  -2.67
iter:   7 11:40:15 -4527.613104c -4.06  -3.07
iter:   8 11:41:06 -4527.599602c -4.73  -2.78
iter:   9 11:41:57 -4527.606847c -4.47  -3.04
iter:  10 11:42:47 -4527.634075c -4.77  -3.35
iter:  11 11:43:38 -4527.626116c -5.08  -3.25
iter:  12 11:44:29 -4527.630478c -5.47  -3.39
iter:  13 11:45:19 -4527.601852c -4.99  -3.43
iter:  14 11:46:10 -4527.607564c -5.41  -3.62
iter:  15 11:47:01 -4527.606342c -6.17  -3.84
iter:  16 11:47:59 -4527.606676c -5.97  -3.95
iter:  17 11:48:56 -4527.607087c -6.53  -4.16c
iter:  18 11:49:48 -4527.606075c -7.64c -4.29c

Converged after 18 iterations.

Dipole moment: (11.233434, 6.228480, 0.546547) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +496.669732
Potential:     -531.307243
External:        +0.000000
XC:            -4491.888382
Entropy (-ST):   -0.640296
Local:           -0.760034
--------------------------
Free energy:   -4527.926223
Extrapolated:  -4527.606075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60149    1.27527
  0   338      0.73553    0.63071
  0   339      0.77752    0.46467
  0   340      0.84965    0.25652

  1   337      0.38436    1.87829
  1   338      0.40364    1.85429
  1   339      0.47448    1.72477
  1   340      0.55889    1.45863


Fermi level: 0.65801

No gap

Forces in eV/Ang:
  0 Cu   -0.00407   -0.00206    0.00498
  1 Cu    0.02745    0.00440   -0.04320
  2 Cu   -0.02578    0.05295   -0.02160
  3 Cu   -0.01499   -0.02930    0.12696
  4 Cu    0.05145   -0.02211   -0.00318
  5 Cu   -0.04530   -0.02984   -0.05615
  6 Cu   -0.01071   -0.00457   -0.02422
  7 Cu    0.00251   -0.00256    0.00137
  8 Cu    0.03380   -0.03351   -0.01042
  9 Cu    0.00086   -0.02736    0.03838
 10 Cu   -0.03032    0.01068    0.05959
 11 Cu    0.02605    0.03812    0.04764
 12 Cu   -0.01505   -0.01286   -0.02296
 13 Cu   -0.00563   -0.02512   -0.00182
 14 Cu   -0.01305   -0.00562   -0.00237
 15 Cu   -0.03715    0.01418   -0.01260
 16 Cu   -0.01182   -0.03345   -0.00547
 17 Cu   -0.01149   -0.00752   -0.08804
 18 Cu   -0.03388   -0.00023    0.01012
 19 Cu   -0.02025    0.00222    0.03451
 20 Cu    0.02971   -0.01634   -0.02798
 21 Cu    0.00864   -0.00709    0.07590
 22 Cu    0.00541   -0.01125   -0.02543
 23 Cu   -0.01054   -0.01768    0.03324
 24 Cu    0.05477    0.04803   -0.00521
 25 Cu    0.02695    0.02307    0.01394
 26 Cu    0.00198    0.01844   -0.04994
 27 Cu    0.01252   -0.02177    0.03724
 28 Cu    0.01031   -0.01553   -0.01446
 29 Cu   -0.03391    0.02412   -0.02616
 30 Cu    0.00349   -0.03525    0.04116
 31 Cu    0.01864    0.00416   -0.00931
 32 Cu   -0.04020    0.03000   -0.01735
 33 Cu   -0.00775    0.00576    0.01550
 34 Cu    0.02945   -0.02941    0.00144
 35 Cu   -0.04167   -0.03456    0.00159
 36 Cu   -0.07103    0.10141   -0.07565
 37 Cu    0.03566    0.04572   -0.04448
 38 Cu   -0.00859    0.04024   -0.03778
 39 Cu    0.01657   -0.01611    0.04329
 40 Cu   -0.00463   -0.00280   -0.00947
 41 Cu   -0.00310    0.01344    0.03855
 42 Cu    0.01130    0.02801   -0.01023
 43 Cu   -0.00851   -0.05207    0.01002
 44 Cu    0.09838   -0.00550   -0.05790
 45 Cu    0.01313   -0.01060    0.01758
 46 Cu   -0.02341    0.01278    0.01581
 47 Cu    0.03305    0.05396   -0.02701
 48 Cu   -0.01355    0.02691   -0.01981
 49 Cu   -0.01548   -0.01728   -0.02993
 50 Cu    0.01262    0.01741    0.00706
 51 Cu    0.02016    0.04894   -0.01299
 52 Cu   -0.03882   -0.02655   -0.03363
 53 Cu    0.02657   -0.00363   -0.00385
 54 Cl   -0.07284    0.56216   -0.22314
 55 Cl   -0.01742   -0.11319   -0.01307
 56 Cl    0.02449   -0.00544   -0.01279
 57 Cl    0.16367   -0.08178   -0.14911
 58 Cl    0.00966    0.00496    0.05138
 59 Cl   -0.02003   -0.02259    0.04459
 60 Cl   -0.09701   -0.00542   -0.03239
 61 Cl   -0.05720   -0.00837   -0.05218
 62 Cl    0.01079   -0.02197    0.07791
 63 Cl   -0.01509    0.01602   -0.00867
 64 Cl    0.12822   -0.50569    0.30014
 65 Cl   -0.07646    0.04714    0.13772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.896248    0.067128   10.183672    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.216601    2.340421   10.284083    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276628    0.024816   10.117095    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.611312    2.329545   10.115447    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.846450    3.125940   12.251646    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.579764    0.817521   12.225085    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521329    3.113964   12.260475    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.197637    0.833643   12.281132    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.501494    1.591671   14.407070    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.809698    3.881694   14.374654    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.873037    1.603245   14.392039    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.181665    3.857455   14.371966    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.883349    0.091385   16.546823    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.192121    2.368535   16.532751    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271263    0.103407   16.524905    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579103    2.353346   16.552346    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.883795    3.112133   18.664159    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.602030    0.888920   18.713616    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.527606    3.106897   18.660360    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.208702    0.853269   18.711062    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.544637    1.590199   20.888836    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.817397    3.872583   20.750871    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.898642    1.625584   20.924231    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.221539    3.921243   20.678350    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.478884    2.785527    5.203518    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.844377    4.591115   10.159083    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202203    5.364516   12.245609    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807831    5.367221   12.243218    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.119816    6.130916   14.402615    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.500970    6.132727   14.394390    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503130    4.627599   16.504387    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.878195    4.639318   16.529030    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.225224    5.399738   18.644924    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.835831    5.381999   18.660538    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.152173    6.119760   20.845800    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.497271    6.152225   20.731124    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.862920    0.003477    7.090963    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.739859    2.298517   10.132737    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.108007    3.098796   12.225753    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.784531    0.839134   12.208774    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131669    1.604950   14.370369    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.418216    3.856697   14.388431    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.495696    0.086760   16.547850    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.812807    2.367249   16.500432    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.106081    3.106945   18.670657    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.811297    0.868203   18.663754    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.132574    1.601535   20.818037    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.468111    3.860676   20.792652    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.078446    4.577952   10.110902    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.401657    5.379342   12.223511    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.723306    6.131608   14.361594    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.129294    4.605636   16.531881    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.431119    5.376257   18.702600    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.757881    6.117280   20.719893    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.946422    2.046150   26.372892    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.338824    4.899263    5.092872    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.165322    3.223055   22.652629    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.135282    2.328907    8.074723    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.098398    5.690991    8.220585    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.730293   -0.262383   22.680522    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.150293    2.867249   22.669505    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.128835    2.380705    8.238224    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.032122    5.901508    8.314933    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.474820   -0.003140   22.802310    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.740275    3.901632   25.601911    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.826040    0.630541    5.182059    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:51:06 -4528.053686  -1.89
iter:   2 11:51:57 -4529.729961  -2.39  -2.30
iter:   3 11:52:55 -4528.407396  -3.00  -2.27
iter:   4 11:53:52 -4528.133232  -3.51  -2.45
iter:   5 11:54:49 -4527.738869  -3.62  -2.58
iter:   6 11:55:40 -4528.195115  -3.37  -2.72
iter:   7 11:56:32 -4527.666380  -3.99  -2.26
iter:   8 11:57:25 -4527.638527  -4.04  -2.84
iter:   9 11:58:16 -4527.651538c -4.22  -2.82
iter:  10 11:59:06 -4527.634107c -4.42  -2.77
iter:  11 11:59:57 -4527.681288c -4.59  -3.10
iter:  12 12:00:48 -4527.672829c -5.60  -3.12
iter:  13 12:01:39 -4527.644702c -4.68  -3.17
iter:  14 12:02:34 -4527.634567c -5.47  -3.45
iter:  15 12:03:32 -4527.625095c -5.53  -3.44
iter:  16 12:04:21 -4527.658303c -5.14  -3.28
iter:  17 12:05:10 -4527.640579c -5.46  -3.36
iter:  18 12:06:00 -4527.635324c -5.68  -3.69
iter:  19 12:06:49 -4527.633311c -5.96  -3.61
iter:  20 12:07:38 -4527.634811c -6.10  -3.74
iter:  21 12:08:26 -4527.640882c -6.28  -3.92
iter:  22 12:09:16 -4527.637759c -7.27  -4.15c
iter:  23 12:10:07 -4527.639340c -6.82  -4.22c
iter:  24 12:10:58 -4527.639953c -7.52c -4.50c

Converged after 24 iterations.

Dipole moment: (14.262266, 9.295266, 0.572235) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.039630
Potential:     -531.552516
External:        +0.000000
XC:            -4492.048420
Entropy (-ST):   -0.646845
Local:           -0.755225
--------------------------
Free energy:   -4527.963375
Extrapolated:  -4527.639953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.59440    1.24427
  0   338      0.71885    0.64343
  0   339      0.76004    0.47814
  0   340      0.83639    0.25543

  1   337      0.37627    1.87167
  1   338      0.39485    1.84746
  1   339      0.45526    1.73752
  1   340      0.53759    1.48793


Fermi level: 0.64426

No gap

Forces in eV/Ang:
  0 Cu   -0.00281   -0.01265   -0.02003
  1 Cu   -0.03592    0.01891   -0.11633
  2 Cu   -0.01115    0.09244   -0.00340
  3 Cu   -0.01029   -0.02959    0.07677
  4 Cu    0.07901   -0.04263   -0.00471
  5 Cu   -0.06699    0.00908   -0.02745
  6 Cu   -0.01426   -0.01574   -0.02446
  7 Cu    0.00522   -0.00706    0.00998
  8 Cu    0.01613    0.01052   -0.02278
  9 Cu   -0.00252   -0.05830    0.03836
 10 Cu    0.00628   -0.00627    0.06334
 11 Cu    0.03887    0.03755    0.03137
 12 Cu    0.00777    0.01054   -0.00021
 13 Cu    0.00379   -0.02663    0.03893
 14 Cu   -0.02863   -0.01177   -0.01589
 15 Cu   -0.01567    0.01586   -0.08756
 16 Cu   -0.01751    0.00368    0.04297
 17 Cu   -0.02734   -0.05303   -0.05778
 18 Cu   -0.00516   -0.03677   -0.02325
 19 Cu   -0.00957    0.04102    0.05961
 20 Cu   -0.03618    0.02944    0.05341
 21 Cu   -0.01681    0.02726    0.08997
 22 Cu    0.02742   -0.03754   -0.06271
 23 Cu    0.03145    0.01087   -0.00577
 24 Cu    0.07646    0.05336   -0.05423
 25 Cu    0.01878   -0.01796    0.04627
 26 Cu   -0.01207    0.01310   -0.06017
 27 Cu   -0.01293   -0.03859    0.02796
 28 Cu    0.00450    0.01899   -0.00717
 29 Cu   -0.00780    0.00606   -0.04699
 30 Cu   -0.01540   -0.01732    0.06916
 31 Cu    0.04414   -0.03046   -0.04240
 32 Cu   -0.04809    0.01125   -0.03940
 33 Cu   -0.01494   -0.00965   -0.01691
 34 Cu    0.04082   -0.00681   -0.02886
 35 Cu   -0.02080   -0.08473    0.03731
 36 Cu   -0.09451    0.09380   -0.01337
 37 Cu    0.04988    0.06761   -0.07720
 38 Cu   -0.02294    0.06644   -0.02750
 39 Cu    0.01856   -0.06056    0.06637
 40 Cu   -0.04566   -0.02286   -0.00570
 41 Cu    0.01516    0.00947    0.04390
 42 Cu    0.03151    0.01136   -0.01013
 43 Cu   -0.00763   -0.05640    0.03156
 44 Cu    0.10988    0.01849   -0.08397
 45 Cu    0.02376    0.02270    0.06517
 46 Cu   -0.02666   -0.02308    0.02693
 47 Cu   -0.02201    0.06540   -0.05807
 48 Cu   -0.03641    0.00656   -0.01719
 49 Cu   -0.01949   -0.01260   -0.04364
 50 Cu    0.02224    0.03569    0.03482
 51 Cu   -0.02557    0.07914   -0.01923
 52 Cu   -0.04176   -0.03326   -0.08846
 53 Cu    0.03932    0.00036   -0.10632
 54 Cl   -0.01894    0.11608   -0.08675
 55 Cl   -0.02283   -0.09938    0.01970
 56 Cl    0.02855   -0.05444   -0.03087
 57 Cl    0.14217   -0.03578   -0.01868
 58 Cl    0.03652    0.01011    0.10190
 59 Cl   -0.07461   -0.04137    0.06650
 60 Cl    0.02108   -0.06720    0.03305
 61 Cl   -0.03952    0.01353    0.04062
 62 Cl    0.03409   -0.10327    0.09272
 63 Cl   -0.07005    0.13220    0.07426
 64 Cl    0.06295   -0.06108    0.12684
 65 Cl   -0.04432    0.05802   -0.00384

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.896322    0.071346   10.183446    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.214349    2.342586   10.275534    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.272495    0.025971   10.111533    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.607903    2.326103   10.126778    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.854464    3.118199   12.250983    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.570850    0.816453   12.220781    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521798    3.112761   12.253039    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.197911    0.834418   12.285529    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.502078    1.591225   14.409391    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.805480    3.878613   14.378386    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.870248    1.605174   14.403688    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.183704    3.861801   14.378157    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.880916    0.093981   16.550358    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.188802    2.367962   16.540680    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266760    0.104921   16.526143    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.572312    2.357377   16.550384    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.882280    3.114640   18.670566    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.601278    0.890514   18.708017    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.528189    3.106987   18.666896    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207965    0.858939   18.722404    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.550344    1.596950   20.895629    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.822080    3.881502   20.765915    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.901972    1.626068   20.924306    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.225665    3.929507   20.680136    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.470130    2.785973    5.177380    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.843036    4.586697   10.166829    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.200928    5.366377   12.243587    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807494    5.368633   12.251037    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.119487    6.133100   14.406515    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.497061    6.138162   14.395489    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500436    4.625439   16.513338    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.877092    4.638235   16.525966    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.221828    5.404603   18.639969    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.835788    5.384812   18.663129    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.160989    6.123052   20.850585    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.500185    6.151221   20.726320    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.795164    0.031565    7.065041    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.745579    2.298008   10.112634    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.101422    3.104061   12.217289    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.785029    0.835430   12.213385    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125924    1.606945   14.369479    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.416167    3.856762   14.389165    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.495834    0.091155   16.552757    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.809661    2.363726   16.506388    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.116313    3.113121   18.666825    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.815804    0.873064   18.673098    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.134929    1.602928   20.821140    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.468885    3.871054   20.792775    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.074445    4.583868   10.113948    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.399607    5.375924   12.227155    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.724099    6.135567   14.368116    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125058    4.613428   16.529267    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.425140    5.374746   18.696450    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.768549    6.120093   20.710262    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.982483    2.068906   26.409218    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.326114    4.895140    5.060834    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.169303    3.194648   22.657473    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.213670    2.303773    8.046458    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.077380    5.681124    8.230101    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.723494   -0.278578   22.691800    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.162207    2.836596   22.661193    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.150216    2.374072    8.232296    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.997071    5.891181    8.332907    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.423530   -0.007812   22.803616    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.774726    3.900055   25.572955    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.862655    0.635077    5.171261    ( 0.0000,  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 12:12:17 -4527.946559  -2.41
iter:   2 12:13:07 -4528.338465  -3.01  -2.54
iter:   3 12:13:56 -4527.794303  -3.96  -2.28
iter:   4 12:14:46 -4527.693462  -4.00  -2.71
iter:   5 12:15:35 -4527.662113c -3.78  -2.93
iter:   6 12:16:25 -4527.681442c -4.65  -3.07
iter:   7 12:17:21 -4527.668446c -5.03  -3.28
iter:   8 12:18:17 -4527.666766c -4.43  -3.33
iter:   9 12:19:10 -4527.668918c -5.51  -3.51
iter:  10 12:20:01 -4527.674073c -5.18  -3.64
iter:  11 12:20:50 -4527.666108c -5.92  -3.66
iter:  12 12:21:40 -4527.668973c -6.11  -3.90
iter:  13 12:22:31 -4527.669944c -6.08  -4.08c
iter:  14 12:23:21 -4527.668414c -6.08  -4.11c
iter:  15 12:24:15 -4527.668594c -6.66  -4.25c
iter:  16 12:25:09 -4527.668938c -6.72  -4.37c
iter:  17 12:26:00 -4527.669087c -7.51c -4.47c

Converged after 17 iterations.

Dipole moment: (13.816329, 8.610416, 0.578230) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +495.911998
Potential:     -530.662497
External:        +0.000000
XC:            -4491.825748
Entropy (-ST):   -0.652972
Local:           -0.766353
--------------------------
Free energy:   -4527.995573
Extrapolated:  -4527.669087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.59288    1.23732
  0   338      0.71467    0.64862
  0   339      0.75834    0.47345
  0   340      0.83049    0.26199

  1   337      0.37508    1.86948
  1   338      0.39658    1.84066
  1   339      0.45070    1.74108
  1   340      0.53470    1.48757


Fermi level: 0.64127

No gap

Forces in eV/Ang:
  0 Cu   -0.01104   -0.01234    0.02025
  1 Cu   -0.02595   -0.00588   -0.19086
  2 Cu   -0.01957    0.07447   -0.01430
  3 Cu   -0.01348   -0.01030    0.04678
  4 Cu    0.04384   -0.02346    0.02953
  5 Cu   -0.02418    0.01752    0.01820
  6 Cu   -0.00994   -0.01265   -0.01128
  7 Cu   -0.01484   -0.00664   -0.01044
  8 Cu   -0.01108    0.03134   -0.02496
  9 Cu    0.00227   -0.03642    0.03017
 10 Cu    0.01394   -0.00600    0.00888
 11 Cu    0.03066    0.01349   -0.00428
 12 Cu    0.00857    0.00470    0.00320
 13 Cu    0.00914   -0.02023    0.02885
 14 Cu   -0.01145   -0.01199   -0.01800
 15 Cu    0.00256    0.01235   -0.07139
 16 Cu   -0.00151    0.00574    0.02099
 17 Cu   -0.02226   -0.04913   -0.02222
 18 Cu    0.02099   -0.01995   -0.01242
 19 Cu    0.00099    0.01754    0.03028
 20 Cu   -0.03120    0.01332    0.05998
 21 Cu   -0.00409    0.00706    0.04008
 22 Cu   -0.00316   -0.04336   -0.06630
 23 Cu    0.01856   -0.01819    0.02073
 24 Cu    0.11313   -0.02314   -0.05735
 25 Cu    0.00551   -0.03741    0.06984
 26 Cu   -0.00920   -0.01008   -0.03425
 27 Cu   -0.02074   -0.02582    0.01308
 28 Cu   -0.00363    0.01695   -0.01226
 29 Cu    0.01332   -0.01731   -0.03538
 30 Cu   -0.00334   -0.00177    0.04104
 31 Cu    0.03120   -0.02804   -0.02009
 32 Cu   -0.03634   -0.01602   -0.02181
 33 Cu   -0.00928   -0.02341   -0.00402
 34 Cu    0.01791    0.00291   -0.00019
 35 Cu    0.01456   -0.04212    0.07539
 36 Cu    0.02469    0.11537   -0.13208
 37 Cu    0.00549    0.05889   -0.02444
 38 Cu   -0.00401    0.03915    0.02007
 39 Cu    0.00517   -0.02306    0.01834
 40 Cu   -0.02134   -0.01050   -0.00943
 41 Cu    0.01978    0.00910    0.01668
 42 Cu    0.01821    0.00146   -0.00026
 43 Cu   -0.00286   -0.02158    0.02497
 44 Cu    0.03516    0.01338   -0.03596
 45 Cu   -0.00043    0.02725    0.03492
 46 Cu   -0.00132   -0.01299   -0.00031
 47 Cu   -0.02340    0.02591   -0.03195
 48 Cu   -0.02272   -0.00304   -0.01722
 49 Cu   -0.01053   -0.00501   -0.02283
 50 Cu    0.00614    0.01036    0.00753
 51 Cu   -0.02657    0.04944   -0.01552
 52 Cu   -0.01335    0.00510   -0.06268
 53 Cu   -0.01071    0.03174    0.01746
 54 Cl   -0.02896    0.15364   -0.11799
 55 Cl   -0.03003   -0.04641    0.01773
 56 Cl    0.04319   -0.03398   -0.05736
 57 Cl    0.11977   -0.01208    0.09449
 58 Cl    0.02111    0.02098    0.03630
 59 Cl   -0.09444   -0.05418    0.00233
 60 Cl    0.01444   -0.01366    0.02664
 61 Cl   -0.01412    0.00054    0.02413
 62 Cl    0.07051   -0.06556    0.04985
 63 Cl   -0.04806    0.07750   -0.03939
 64 Cl    0.06018   -0.10439    0.15584
 65 Cl   -0.14923    0.02447    0.11174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.889844    0.070350   10.196562    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.221778    2.338626   10.238370    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.257446    0.063971   10.119338    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.604950    2.317639   10.126216    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.885095    3.097509   12.246639    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.555926    0.816824   12.212424    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.516720    3.101020   12.244767    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202756    0.831025   12.286096    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509282    1.588974   14.414825    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.806961    3.858493   14.395371    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.875886    1.606626   14.425885    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202640    3.871970   14.393286    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.884861    0.094604   16.553620    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.190846    2.356175   16.561500    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.262446    0.100044   16.525806    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.563920    2.365891   16.527158    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.877156    3.110990   18.674489    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.588257    0.874250   18.686309    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.530109    3.100681   18.688158    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.205839    0.869898   18.753034    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.538734    1.609832   20.941823    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.823955    3.890618   20.805706    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.893922    1.616030   20.894178    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.219447    3.929020   20.689028    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.497948    2.757167    5.096475    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.861619    4.570756   10.172769    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202591    5.364249   12.225663    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806915    5.356632   12.270105    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128506    6.134880   14.400859    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.498441    6.140852   14.390058    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.502973    4.614027   16.542258    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888289    4.628640   16.513868    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.201113    5.407387   18.630306    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.824925    5.380433   18.673092    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.167522    6.122266   20.844436    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.487054    6.129689   20.737480    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.833028    0.033641    6.969797    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.759530    2.320681   10.119245    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.104128    3.119482   12.210653    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.790356    0.821815   12.245072    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120662    1.604897   14.368691    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.426352    3.859667   14.389719    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508068    0.099498   16.560669    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.810152    2.347510   16.527336    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.143684    3.121922   18.648163    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.818018    0.888445   18.706762    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.125506    1.603368   20.830984    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.464089    3.894442   20.764817    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.078404    4.591269   10.119510    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.405199    5.365798   12.212709    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.735506    6.138496   14.379483    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.119476    4.639005   16.517388    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.406987    5.371287   18.663099    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.769980    6.125238   20.692771    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.913693    2.041771   26.371628    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.365460    4.858191    5.064223    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.213001    3.166282   22.659032    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.135758    2.355625    8.038003    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.160181    5.723309    8.253817    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.696459   -0.293033   22.701892    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.211621    2.804979   22.669007    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.093220    2.407159    8.237035    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.035295    5.881936    8.355637    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.382024    0.067055   22.784718    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.752818    3.904431   25.758036    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.785092    0.609928    5.061534    ( 0.0000,  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 12:27:19 -4528.782634  -1.70
iter:   2 12:28:09 -4531.494170  -2.03  -2.09
iter:   3 12:29:00 -4529.401884  -2.60  -2.12
iter:   4 12:29:55 -4528.762595  -3.17  -2.27
iter:   5 12:30:47 -4528.144565  -3.39  -2.44
iter:   6 12:31:37 -4527.854373  -2.98  -2.56
iter:   7 12:32:37 -4527.686787  -4.18  -2.43
iter:   8 12:33:37 -4527.896707c -3.58  -2.75
iter:   9 12:34:33 -4528.199898  -4.03  -2.43
iter:  10 12:35:25 -4527.694256  -3.75  -2.27
iter:  11 12:36:17 -4527.678860  -3.96  -2.81
iter:  12 12:37:07 -4527.656854c -4.63  -3.05
iter:  13 12:37:58 -4527.642187c -4.60  -3.00
iter:  14 12:38:49 -4527.642978c -4.96  -3.03
iter:  15 12:39:40 -4527.644212c -5.20  -2.95
iter:  16 12:40:37 -4527.641754c -5.91  -3.05
iter:  17 12:41:30 -4527.640654c -6.10  -3.05
iter:  18 12:42:22 -4527.675524c -4.83  -3.00
iter:  19 12:43:16 -4527.696001c -4.91  -3.21
iter:  20 12:44:17 -4527.668741c -5.25  -3.20
iter:  21 12:45:12 -4527.656726c -5.44  -3.47
iter:  22 12:46:02 -4527.641910c -5.61  -3.69
iter:  23 12:46:46 -4527.664115c -5.71  -3.52
iter:  24 12:47:27 -4527.656210c -6.19  -3.64
iter:  25 12:48:06 -4527.650155c -6.36  -3.91
iter:  26 12:48:46 -4527.651133c -6.72  -4.03c
iter:  27 12:49:27 -4527.652380c -6.92  -4.19c
iter:  28 12:50:16 -4527.651559c -7.58c -4.31c

Converged after 28 iterations.

Dipole moment: (9.237375, 0.956518, 0.535858) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +499.930133
Potential:     -533.891765
External:        +0.000000
XC:            -4492.633564
Entropy (-ST):   -0.644981
Local:           -0.733873
--------------------------
Free energy:   -4527.974049
Extrapolated:  -4527.651559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60338    1.25770
  0   338      0.73711    0.61577
  0   339      0.77431    0.46939
  0   340      0.84296    0.26743

  1   337      0.38518    1.87514
  1   338      0.40846    1.84495
  1   339      0.46609    1.73983
  1   340      0.55523    1.46558


Fermi level: 0.65611

No gap

Forces in eV/Ang:
  0 Cu   -0.02193    0.02722    0.06596
  1 Cu   -0.00191   -0.05066    0.01955
  2 Cu   -0.02531   -0.02990   -0.02436
  3 Cu    0.00306    0.05302   -0.01622
  4 Cu   -0.06714    0.02000    0.07733
  5 Cu    0.07120    0.03216    0.12220
  6 Cu    0.02406    0.00045    0.02026
  7 Cu   -0.03593   -0.00497   -0.03165
  8 Cu   -0.06788    0.04660   -0.00763
  9 Cu    0.01694    0.04982   -0.01515
 10 Cu    0.01994   -0.00675   -0.11646
 11 Cu   -0.01272   -0.04805   -0.08137
 12 Cu   -0.00666   -0.00453    0.01080
 13 Cu    0.01599    0.01991   -0.01466
 14 Cu    0.03553   -0.00108   -0.01161
 15 Cu    0.03283   -0.01635    0.02421
 16 Cu    0.03589    0.00224   -0.03847
 17 Cu    0.00525    0.00475    0.07919
 18 Cu    0.05179    0.02381    0.01898
 19 Cu    0.02409   -0.05090   -0.08871
 20 Cu    0.01687   -0.01716    0.00316
 21 Cu    0.02099   -0.03131   -0.07406
 22 Cu   -0.04321   -0.00457    0.01903
 23 Cu   -0.01437   -0.04815    0.04105
 24 Cu    0.04904    0.02925   -0.01710
 25 Cu   -0.02214   -0.03998    0.03906
 26 Cu    0.00903   -0.03135    0.06482
 27 Cu   -0.01965    0.02656   -0.02879
 28 Cu   -0.01755    0.00655   -0.00591
 29 Cu    0.05316   -0.04456    0.02127
 30 Cu    0.01300    0.03618   -0.05844
 31 Cu   -0.03509   -0.01204    0.02715
 32 Cu    0.01108   -0.06992    0.05629
 33 Cu    0.01526   -0.02624    0.01555
 34 Cu   -0.06090    0.02911    0.04480
 35 Cu    0.04939    0.07444    0.01447
 36 Cu   -0.16144    0.05581    0.15071
 37 Cu   -0.11008    0.01059    0.09852
 38 Cu    0.02777   -0.05622    0.09719
 39 Cu   -0.02968    0.07485   -0.10405
 40 Cu    0.04952    0.02008   -0.00401
 41 Cu    0.00972   -0.00070   -0.06758
 42 Cu   -0.02727   -0.03075    0.00828
 43 Cu    0.00749    0.07374   -0.00973
 44 Cu   -0.15635   -0.02136    0.06687
 45 Cu   -0.04040    0.00831   -0.08475
 46 Cu    0.07261   -0.00274   -0.06003
 47 Cu   -0.01683   -0.08056    0.04342
 48 Cu    0.03794   -0.00897   -0.00331
 49 Cu    0.01931    0.01967    0.05974
 50 Cu   -0.03610   -0.04528   -0.05477
 51 Cu   -0.01100   -0.06785   -0.00432
 52 Cu    0.07085    0.09236    0.04719
 53 Cu   -0.07737    0.01533    0.14913
 54 Cl    0.07638   -0.85298    0.25271
 55 Cl   -0.01548    0.10297    0.00967
 56 Cl    0.05671    0.04009   -0.02417
 57 Cl    0.12499   -0.06898   -0.04857
 58 Cl    0.00432    0.02183   -0.15090
 59 Cl   -0.05754   -0.04511   -0.05623
 60 Cl   -0.08020    0.11238    0.03024
 61 Cl    0.09086   -0.02292   -0.02259
 62 Cl    0.02956    0.02514   -0.07410
 63 Cl    0.02451   -0.08412   -0.10075
 64 Cl   -0.03469    0.87310   -0.25911
 65 Cl    0.01617   -0.10789   -0.01994

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.893664    0.070937   10.188827    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.217397    2.340961   10.260287    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.266321    0.041561   10.114735    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.606692    2.322631   10.126547    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.867031    3.109711   12.249201    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.564727    0.816606   12.217352    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.519715    3.107944   12.249645    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.199899    0.833026   12.285762    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.505033    1.590301   14.411620    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.806088    3.870359   14.385354    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.872561    1.605770   14.412795    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.191473    3.865973   14.384364    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.882535    0.094237   16.551696    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.189641    2.363126   16.549222    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.264990    0.102920   16.526005    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.568869    2.360870   16.540855    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.880178    3.113142   18.672175    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.595936    0.883841   18.699111    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.528976    3.104400   18.675619    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207093    0.863435   18.734971    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.545581    1.602235   20.914581    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.822849    3.885242   20.782240    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.898670    1.621950   20.911945    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.223114    3.929307   20.683784    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.481543    2.774155    5.144187    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.850660    4.580157   10.169266    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201610    5.365504   12.236234    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807256    5.363709   12.258860    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123187    6.133830   14.404194    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.497628    6.139266   14.393261    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.501477    4.620757   16.525203    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.881686    4.634299   16.521003    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.213329    5.405745   18.636004    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.831331    5.383015   18.667217    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.163669    6.122730   20.848062    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.494798    6.142387   20.730899    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.810699    0.032417    7.025966    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.751303    2.307310   10.115346    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.102532    3.110387   12.214566    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.787215    0.829844   12.226385    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123765    1.606105   14.369156    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.420345    3.857954   14.389392    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.500853    0.094578   16.556003    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.809863    2.357073   16.514983    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127542    3.116732   18.659168    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.816712    0.879374   18.686909    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.131063    1.603108   20.825179    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.466917    3.880649   20.781305    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.076069    4.586905   10.116230    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.401901    5.371770   12.221228    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.728779    6.136769   14.372780    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122768    4.623921   16.524394    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.417692    5.373327   18.682767    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.769136    6.122204   20.703086    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.954260    2.057773   26.393796    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.342257    4.879981    5.062225    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.187231    3.183011   22.658112    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.181705    2.325046    8.042989    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.111351    5.698431    8.239831    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.712403   -0.284508   22.695941    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.182480    2.823625   22.664399    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.126832    2.387647    8.234240    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.012753    5.887388    8.342233    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.406502    0.022903   22.795863    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.765738    3.901850   25.648887    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.830833    0.624759    5.126244    ( 0.0000,  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 12:51:31 -4528.010926  -2.14
iter:   2 12:52:20 -4527.808517  -3.13  -2.56
iter:   3 12:53:15 -4527.895145c -3.80  -2.52
iter:   4 12:54:11 -4527.782598c -4.06  -2.65
iter:   5 12:55:06 -4527.736789c -3.67  -2.73
iter:   6 12:55:58 -4527.709870c -3.89  -2.94
iter:   7 12:56:49 -4527.698444c -5.02  -2.78
iter:   8 12:57:45 -4527.722329c -4.28  -2.83
iter:   9 12:58:35 -4527.704591c -4.74  -3.17
iter:  10 12:59:25 -4527.693349c -5.01  -3.25
iter:  11 13:00:18 -4527.701925c -5.40  -3.31
iter:  12 13:01:09 -4527.687440c -5.39  -3.38
iter:  13 13:01:58 -4527.689154c -5.34  -3.54
iter:  14 13:02:49 -4527.690813c -6.03  -3.65
iter:  15 13:03:38 -4527.693365c -5.87  -3.83
iter:  16 13:04:28 -4527.694144c -6.08  -4.06c
iter:  17 13:05:17 -4527.694568c -7.05  -4.25c
iter:  18 13:06:07 -4527.693738c -6.45  -4.30c
iter:  19 13:06:57 -4527.693354c -7.55c -4.48c

Converged after 19 iterations.

Dipole moment: (11.882350, 5.403222, 0.563805) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.454094
Potential:     -531.885097
External:        +0.000000
XC:            -4492.156675
Entropy (-ST):   -0.649349
Local:           -0.781001
--------------------------
Free energy:   -4528.018029
Extrapolated:  -4527.693354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.59798    1.24527
  0   338      0.72481    0.63404
  0   339      0.76572    0.47134
  0   340      0.83617    0.26453

  1   337      0.37968    1.87213
  1   338      0.40147    1.84344
  1   339      0.45752    1.74099
  1   340      0.54358    1.47955


Fermi level: 0.64806

No gap

Forces in eV/Ang:
  0 Cu   -0.02008    0.00343    0.04079
  1 Cu   -0.01538   -0.02131   -0.10647
  2 Cu   -0.01885    0.03501   -0.01639
  3 Cu   -0.01003    0.01340    0.01950
  4 Cu    0.00158   -0.00556    0.04561
  5 Cu    0.01250    0.02168    0.05617
  6 Cu    0.00317   -0.00631   -0.00274
  7 Cu   -0.02309   -0.00446   -0.02153
  8 Cu   -0.03057    0.03636   -0.01606
  9 Cu    0.00798   -0.00310    0.01317
 10 Cu    0.01449   -0.00611   -0.03832
 11 Cu    0.01327   -0.00967   -0.03261
 12 Cu    0.00307    0.00154    0.00751
 13 Cu    0.01288   -0.00467    0.01520
 14 Cu    0.00481   -0.00774   -0.01361
 15 Cu    0.01519    0.00037   -0.03468
 16 Cu    0.01274    0.00398   -0.00577
 17 Cu   -0.01377   -0.02777    0.01661
 18 Cu    0.03529   -0.00516    0.00116
 19 Cu    0.01140   -0.00787   -0.01691
 20 Cu   -0.01102    0.00189    0.04357
 21 Cu    0.00746   -0.00964   -0.00838
 22 Cu   -0.01699   -0.02733   -0.03248
 23 Cu    0.00494   -0.02868    0.03033
 24 Cu    0.08728   -0.00542   -0.04192
 25 Cu   -0.00482   -0.03947    0.05944
 26 Cu   -0.00153   -0.01873    0.00161
 27 Cu   -0.02209   -0.00588   -0.00722
 28 Cu   -0.00807    0.01232   -0.00676
 29 Cu    0.02733   -0.02911   -0.01133
 30 Cu    0.00146    0.01433    0.00308
 31 Cu    0.00452   -0.01941   -0.00193
 32 Cu   -0.01843   -0.03805    0.00689
 33 Cu   -0.00019   -0.02569    0.00172
 34 Cu   -0.01603    0.01386    0.01880
 35 Cu    0.02777    0.00439    0.05109
 36 Cu   -0.05156    0.09571   -0.03002
 37 Cu   -0.03851    0.04153    0.02520
 38 Cu    0.00829    0.00147    0.04711
 39 Cu   -0.00687    0.01683   -0.03183
 40 Cu    0.00525    0.00095   -0.00575
 41 Cu    0.01691    0.00488   -0.01547
 42 Cu    0.00189   -0.01109    0.00672
 43 Cu    0.00105    0.01464    0.01409
 44 Cu   -0.04418    0.00079    0.00581
 45 Cu   -0.01762    0.02131   -0.01301
 46 Cu    0.02583   -0.01005   -0.02622
 47 Cu   -0.02075   -0.01541   -0.00316
 48 Cu    0.00131   -0.00720   -0.01046
 49 Cu    0.00328    0.00365    0.00785
 50 Cu   -0.00903   -0.01102   -0.01542
 51 Cu   -0.01899    0.00381   -0.00974
 52 Cu    0.02109    0.04113   -0.02413
 53 Cu   -0.03648    0.02683    0.06973
 54 Cl    0.01965   -0.28840    0.06548
 55 Cl   -0.03004    0.02364    0.02592
 56 Cl    0.05225    0.00132   -0.04265
 57 Cl    0.13007   -0.04590    0.02761
 58 Cl    0.01403    0.02244   -0.04108
 59 Cl   -0.07983   -0.04992   -0.03140
 60 Cl   -0.03423    0.03968    0.02291
 61 Cl    0.03682   -0.00544    0.00997
 62 Cl    0.04443   -0.02949   -0.00894
 63 Cl   -0.01190    0.00396   -0.07236
 64 Cl    0.01035    0.34182   -0.05627
 65 Cl   -0.06828   -0.03787    0.06962

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.886110    0.067066   10.193783    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.204813    2.349080   10.241841    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.259850    0.047240   10.111899    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.601930    2.317278   10.152564    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.868401    3.107092   12.253662    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.559211    0.813663   12.221738    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.515576    3.105054   12.243659    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.193625    0.834968   12.278884    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.503016    1.593985   14.406187    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.803578    3.868280   14.392867    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.872163    1.606707   14.413097    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.193683    3.868117   14.386391    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.883322    0.095411   16.551970    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.191929    2.360920   16.552203    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.263568    0.105933   16.523422    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.570308    2.366268   16.530956    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.883052    3.117602   18.668920    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.593847    0.880567   18.691686    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.532655    3.104626   18.679294    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.209450    0.866235   18.743558    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.541724    1.606827   20.934592    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.825144    3.887916   20.790092    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.895072    1.615958   20.892262    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.223475    3.929559   20.688570    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.504318    2.767932    5.107359    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.835336    4.576565   10.185913    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.197911    5.361242   12.230572    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800717    5.359578   12.262196    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.119397    6.138373   14.402561    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.494599    6.137098   14.390149    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503399    4.623650   16.536317    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888880    4.637694   16.521258    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.211201    5.411577   18.638769    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.831303    5.384862   18.676668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.171649    6.121573   20.860413    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.494387    6.141342   20.743710    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.746381    0.092100    6.993874    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.747235    2.315656   10.106519    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.095875    3.113627   12.221594    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.784639    0.827806   12.224818    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120391    1.607612   14.366651    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.421483    3.863178   14.393622    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503048    0.097748   16.557964    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.810084    2.357401   16.518066    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.132081    3.124922   18.653331    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.813241    0.889133   18.693058    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.129512    1.609689   20.805524    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.472240    3.886183   20.776338    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.068411    4.584603   10.119367    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.394031    5.373548   12.224880    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.727909    6.139285   14.371926    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121763    4.634289   16.526254    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.418761    5.378991   18.678938    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.770959    6.135369   20.711071    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.998929    2.077568   26.452052    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.312411    4.880169    5.016884    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.204978    3.150702   22.649711    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.290481    2.301304    8.019554    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.091014    5.691276    8.240231    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.692502   -0.312059   22.701695    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.180230    2.801428   22.660204    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.167453    2.373859    8.239767    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.988345    5.879266    8.360913    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.354535    0.000866   22.798013    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.807333    3.906234   25.630616    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.854646    0.618648    5.130191    ( 0.0000,  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 13:08:15 -4527.862785  -2.28
iter:   2 13:09:03 -4527.807082  -3.41  -2.77
iter:   3 13:09:53 -4527.834415c -3.88  -2.56
iter:   4 13:10:43 -4527.740648c -4.02  -2.81
iter:   5 13:11:38 -4527.712196c -3.96  -2.91
iter:   6 13:12:30 -4527.706380c -4.79  -2.98
iter:   7 13:13:18 -4527.732068c -4.43  -2.91
iter:   8 13:14:06 -4527.730407c -5.45  -3.39
iter:   9 13:14:55 -4527.717958c -5.75  -3.41
iter:  10 13:15:52 -4527.714960c -5.80  -3.54
iter:  11 13:16:45 -4527.723712c -5.67  -3.60
iter:  12 13:17:40 -4527.720500c -5.81  -3.64
iter:  13 13:18:36 -4527.718432c -6.07  -3.89
iter:  14 13:19:30 -4527.715038c -6.42  -4.06c
iter:  15 13:20:19 -4527.716364c -7.60c -4.14c

Converged after 15 iterations.

Dipole moment: (11.897207, 4.924878, 0.571837) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +496.631023
Potential:     -531.269006
External:        +0.000000
XC:            -4491.990156
Entropy (-ST):   -0.653468
Local:           -0.761490
--------------------------
Free energy:   -4528.043098
Extrapolated:  -4527.716364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60313    1.23217
  0   338      0.72470    0.64478
  0   339      0.76948    0.46631
  0   340      0.83655    0.26912

  1   337      0.37959    1.87503
  1   338      0.41005    1.83422
  1   339      0.45607    1.74947
  1   340      0.54851    1.46960


Fermi level: 0.65042

No gap

Forces in eV/Ang:
  0 Cu   -0.01150   -0.00886    0.01472
  1 Cu    0.00120   -0.04709   -0.06326
  2 Cu   -0.03760    0.00273   -0.03051
  3 Cu   -0.02056    0.02617   -0.00646
  4 Cu   -0.00600   -0.00510    0.06096
  5 Cu    0.01341    0.01011    0.07815
  6 Cu    0.00566   -0.00156   -0.00519
  7 Cu   -0.01386   -0.00703   -0.02328
  8 Cu   -0.03275    0.02033   -0.00396
  9 Cu    0.01309    0.01908   -0.00496
 10 Cu    0.00964   -0.00707   -0.04505
 11 Cu    0.00588   -0.01355   -0.03731
 12 Cu   -0.00409    0.00794    0.00837
 13 Cu    0.01320    0.00895   -0.00013
 14 Cu    0.01659   -0.00511   -0.00872
 15 Cu    0.00796   -0.00916    0.00989
 16 Cu    0.00859   -0.00783   -0.01205
 17 Cu   -0.00229   -0.00956    0.01964
 18 Cu    0.01844    0.01648    0.02450
 19 Cu    0.00769   -0.02452   -0.04245
 20 Cu    0.01375    0.00378    0.00714
 21 Cu    0.01524   -0.01861   -0.02580
 22 Cu   -0.01089   -0.00869   -0.00543
 23 Cu    0.00132   -0.01122    0.00725
 24 Cu    0.05330    0.12587   -0.04882
 25 Cu    0.02197   -0.00871    0.00813
 26 Cu    0.00417    0.00223    0.02579
 27 Cu   -0.01507    0.00407   -0.00649
 28 Cu   -0.00232    0.00414   -0.00512
 29 Cu    0.03224   -0.02143    0.01214
 30 Cu   -0.00091    0.01149   -0.03156
 31 Cu   -0.02248   -0.02262   -0.00692
 32 Cu   -0.01687   -0.04416    0.04684
 33 Cu    0.01113   -0.01205    0.00346
 34 Cu   -0.04501    0.02157    0.01424
 35 Cu    0.00110    0.01006   -0.04099
 36 Cu   -0.04441   -0.01387    0.04458
 37 Cu   -0.03954    0.01648    0.01649
 38 Cu    0.00635   -0.01285    0.04479
 39 Cu   -0.00803    0.03104   -0.04989
 40 Cu    0.02041    0.00084    0.00249
 41 Cu    0.00716   -0.00116   -0.04168
 42 Cu   -0.00353   -0.00841   -0.01001
 43 Cu    0.00621    0.02566   -0.00417
 44 Cu   -0.05204   -0.00631    0.00919
 45 Cu   -0.01050   -0.01683   -0.03579
 46 Cu    0.03754   -0.01505   -0.02077
 47 Cu   -0.02665   -0.02185   -0.00635
 48 Cu   -0.00467    0.01521   -0.02788
 49 Cu    0.00327    0.00571    0.03495
 50 Cu   -0.01362   -0.01689   -0.02142
 51 Cu   -0.00768   -0.02706   -0.02514
 52 Cu    0.02918    0.04760    0.01826
 53 Cu   -0.01943   -0.02784    0.00384
 54 Cl    0.01537    0.03104   -0.02461
 55 Cl    0.01648   -0.13053    0.05355
 56 Cl    0.01596    0.02916   -0.02707
 57 Cl    0.06321    0.08271    0.09320
 58 Cl    0.02992    0.06691   -0.03859
 59 Cl   -0.02198   -0.03656    0.03286
 60 Cl   -0.04443    0.05991    0.04405
 61 Cl   -0.01070   -0.01615    0.02146
 62 Cl    0.04368    0.00228    0.00500
 63 Cl   -0.00668    0.01701   -0.01612
 64 Cl    0.06427    0.03526    0.03941
 65 Cl   -0.06220   -0.01775    0.01470

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.883166    0.064538   10.198432    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.201843    2.346493   10.237743    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.256503    0.052695   10.110280    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.598575    2.320179   10.161168    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.869572    3.107631   12.261948    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.559138    0.814101   12.230650    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.515047    3.105434   12.241985    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.190649    0.835983   12.275012    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.499988    1.597038   14.401880    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.805665    3.868957   14.394853    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.872587    1.606616   14.409312    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.195801    3.868299   14.383730    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.882239    0.094653   16.549571    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193000    2.359664   16.549079    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.264505    0.104116   16.519385    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.570777    2.364942   16.529308    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.884403    3.113859   18.665394    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592684    0.874115   18.693426    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.533632    3.104735   18.676213    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.210416    0.863133   18.738648    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.541741    1.606091   20.934505    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.826569    3.883180   20.783159    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.894594    1.610327   20.888494    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.223353    3.922716   20.688421    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.518080    2.771135    5.096165    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.838768    4.572924   10.191497    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.198046    5.361796   12.229981    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.798438    5.357375   12.261518    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.118045    6.139194   14.399005    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.496423    6.133681   14.388065    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504135    4.625073   16.534246    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889810    4.636114   16.521423    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.208034    5.406689   18.644234    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.831220    5.382280   18.676396    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.166811    6.123074   20.862455    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.490815    6.135637   20.748058    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.737650    0.096422    7.000602    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.744326    2.323235   10.110434    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.096640    3.115269   12.229139    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.784181    0.831235   12.219225    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.121559    1.607877   14.366188    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.423662    3.865618   14.393088    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502634    0.096980   16.553551    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.810370    2.358250   16.516090    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.129495    3.121928   18.650861    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.811135    0.887813   18.688309    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.132330    1.607425   20.802117    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.471580    3.885626   20.770947    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.065951    4.586681   10.114377    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.392474    5.376025   12.224528    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.726134    6.138491   14.366741    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121806    4.633615   16.525123    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.421467    5.383580   18.679161    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.768198    6.135468   20.712819    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.999033    2.083336   26.456971    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.314317    4.880681    5.011393    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.206301    3.151346   22.639831    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.312688    2.310256    8.026714    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.089599    5.703787    8.236144    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.687026   -0.321771   22.705470    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.159815    2.810247   22.666617    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.167828    2.374729    8.244871    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.998293    5.877380    8.363628    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.362402   -0.000576   22.801305    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.817642    3.915284   25.648104    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.849167    0.617835    5.142644    ( 0.0000,  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 13:21:40 -4527.820726  -3.14
iter:   2 13:22:29 -4528.035201  -3.46  -2.76
iter:   3 13:23:18 -4527.720194c -4.08  -2.63
iter:   4 13:24:07 -4527.735671c -4.98  -3.14
iter:   5 13:24:56 -4527.728427c -4.85  -3.23
iter:   6 13:25:46 -4527.740486c -4.93  -3.47
iter:   7 13:26:34 -4527.731175c -5.85  -3.56
iter:   8 13:27:28 -4527.734826c -5.57  -3.73
iter:   9 13:28:21 -4527.729899c -5.61  -3.73
iter:  10 13:29:10 -4527.730304c -6.78  -3.99
iter:  11 13:29:59 -4527.728236c -5.92  -4.10c
iter:  12 13:30:49 -4527.730064c -6.51  -4.02c
iter:  13 13:31:41 -4527.730901c -7.12  -4.37c
iter:  14 13:32:40 -4527.731330c -7.28  -4.58c
iter:  15 13:33:33 -4527.730682c -7.30  -4.67c
iter:  16 13:34:23 -4527.730885c -7.97c -4.78c

Converged after 16 iterations.

Dipole moment: (11.980990, 4.727685, 0.554695) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +496.984252
Potential:     -531.558949
External:        +0.000000
XC:            -4492.069689
Entropy (-ST):   -0.652212
Local:           -0.760392
--------------------------
Free energy:   -4528.056991
Extrapolated:  -4527.730885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60168    1.23126
  0   338      0.72247    0.64741
  0   339      0.76746    0.46768
  0   340      0.83595    0.26670

  1   337      0.37729    1.87581
  1   338      0.41031    1.83132
  1   339      0.45488    1.74851
  1   340      0.54544    1.47516


Fermi level: 0.64879

No gap

Forces in eV/Ang:
  0 Cu   -0.02661    0.00841    0.01486
  1 Cu   -0.00964   -0.04118    0.01335
  2 Cu   -0.02294    0.00214   -0.01259
  3 Cu   -0.01248    0.01722    0.00130
  4 Cu   -0.00346   -0.00766    0.00779
  5 Cu    0.00804    0.00557    0.03031
  6 Cu   -0.00477    0.00128    0.00053
  7 Cu   -0.00216   -0.00983   -0.01340
  8 Cu   -0.01153    0.00269    0.00027
  9 Cu    0.00624    0.01181   -0.01212
 10 Cu    0.00850   -0.00890   -0.01394
 11 Cu    0.00275   -0.00917   -0.01559
 12 Cu    0.00257    0.00957    0.01422
 13 Cu    0.01056    0.01343    0.00105
 14 Cu    0.00869   -0.00840    0.00895
 15 Cu    0.00959   -0.00979    0.01447
 16 Cu   -0.00772   -0.00762   -0.00644
 17 Cu   -0.00060    0.00145    0.00704
 18 Cu    0.00146    0.01061    0.02322
 19 Cu   -0.00461   -0.01295   -0.02912
 20 Cu   -0.00105    0.00246    0.02203
 21 Cu    0.00236   -0.00484   -0.01179
 22 Cu   -0.01001    0.00828    0.00355
 23 Cu   -0.00327   -0.00646    0.01725
 24 Cu    0.04426    0.08839   -0.03947
 25 Cu    0.00311    0.00901   -0.01969
 26 Cu    0.00052    0.01255    0.02635
 27 Cu   -0.00374    0.00525   -0.00915
 28 Cu    0.00325    0.00641    0.00379
 29 Cu    0.01989   -0.00767    0.02514
 30 Cu   -0.00989    0.00577   -0.01267
 31 Cu   -0.02153   -0.01567   -0.01026
 32 Cu   -0.00178   -0.02620    0.01486
 33 Cu    0.00969    0.00194   -0.00015
 34 Cu   -0.03312    0.01194    0.01061
 35 Cu    0.00475    0.01402   -0.04938
 36 Cu   -0.04798    0.00458    0.03237
 37 Cu   -0.04000    0.01767   -0.00424
 38 Cu    0.00159   -0.00270    0.01250
 39 Cu   -0.01372    0.01734   -0.02041
 40 Cu    0.00385   -0.00615    0.01446
 41 Cu   -0.00040   -0.00640   -0.02109
 42 Cu   -0.00009   -0.00820   -0.01330
 43 Cu    0.00288    0.01497   -0.00711
 44 Cu   -0.01753    0.00173    0.00030
 45 Cu    0.00859   -0.01921   -0.02326
 46 Cu    0.02926   -0.02736   -0.02503
 47 Cu   -0.00947   -0.01899   -0.01484
 48 Cu    0.01334    0.00841   -0.00974
 49 Cu    0.00153    0.00065    0.01954
 50 Cu   -0.00451    0.00086   -0.00620
 51 Cu    0.00047   -0.01860   -0.01388
 52 Cu    0.00940    0.00967    0.00722
 53 Cu   -0.01454   -0.03158    0.00663
 54 Cl    0.00019   -0.04761   -0.02495
 55 Cl    0.00830   -0.08590    0.02227
 56 Cl    0.01867    0.00908    0.02287
 57 Cl    0.08596    0.04211    0.04131
 58 Cl    0.00953    0.02527   -0.03173
 59 Cl   -0.03584   -0.03281    0.02816
 60 Cl   -0.02130    0.02182    0.02272
 61 Cl    0.02054    0.00864   -0.00226
 62 Cl    0.05346   -0.05118    0.01370
 63 Cl   -0.03175    0.01917   -0.02629
 64 Cl    0.03918    0.08764    0.02769
 65 Cl   -0.03376   -0.01019   -0.02793

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.879178    0.061113   10.204731    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.197819    2.342989   10.232189    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.251967    0.060087   10.108086    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.594027    2.324111   10.172827    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.871158    3.108363   12.273174    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.559038    0.814695   12.242725    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.514329    3.105950   12.239716    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.186616    0.837357   12.269766    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.495885    1.601176   14.396043    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.808493    3.869873   14.397543    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.873162    1.606493   14.404182    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.198671    3.868546   14.380124    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.880771    0.093624   16.546321    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.194451    2.357963   16.544845    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.265774    0.101653   16.513914    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.571412    2.363146   16.527074    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.886234    3.108786   18.660617    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591109    0.865373   18.695783    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.534956    3.104883   18.672039    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.211725    0.858929   18.731995    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.541763    1.605094   20.934387    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.828499    3.876762   20.773765    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.893946    1.602697   20.883388    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.223188    3.913443   20.688220    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.536730    2.775475    5.080998    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.843417    4.567990   10.199062    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.198229    5.362547   12.229180    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.795350    5.354390   12.260599    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.116212    6.140307   14.394186    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.498894    6.129052   14.385241    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505132    4.627002   16.531441    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891071    4.633973   16.521647    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203742    5.400065   18.651640    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.831108    5.378782   18.676028    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.160256    6.125109   20.865221    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.485976    6.127907   20.753949    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.725819    0.102279    7.009719    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.740384    2.333504   10.115739    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.097676    3.117493   12.239361    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.783560    0.835880   12.211647    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123143    1.608236   14.365561    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.426616    3.868923   14.392363    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502073    0.095938   16.547571    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.810756    2.359400   16.513414    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.125991    3.117873   18.647514    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808281    0.886025   18.681873    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.136149    1.604358   20.797501    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.470685    3.884873   20.763642    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.062617    4.589497   10.107617    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.390365    5.379380   12.224051    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.723729    6.137416   14.359716    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121865    4.632702   16.523590    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.425133    5.389798   18.679464    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.764457    6.135601   20.715187    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.999175    2.091152   26.463635    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.316900    4.881373    5.003952    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.208095    3.152219   22.626443    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.342778    2.322388    8.036418    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.087681    5.720739    8.230606    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.679605   -0.334930   22.710586    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.132151    2.822197   22.675308    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.168337    2.375907    8.251787    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.011773    5.874825    8.367307    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.373062   -0.002529   22.805765    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.831612    3.927548   25.671800    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.841743    0.616734    5.159517    ( 0.0000,  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 13:35:53 -4528.064825  -2.85
iter:   2 13:36:48 -4529.019595  -2.84  -2.47
iter:   3 13:37:40 -4527.835437  -3.39  -2.33
iter:   4 13:38:34 -4527.778215  -4.66  -2.94
iter:   5 13:39:24 -4527.729194c -4.64  -3.07
iter:   6 13:40:14 -4527.752087c -4.59  -3.13
iter:   7 13:41:12 -4527.781131c -5.05  -3.35
iter:   8 13:42:01 -4527.747258c -5.29  -3.23
iter:   9 13:42:51 -4527.729697c -5.08  -3.52
iter:  10 13:43:41 -4527.743677c -5.64  -3.60
iter:  11 13:44:35 -4527.738903c -6.03  -3.75
iter:  12 13:45:26 -4527.733656c -6.27  -3.86
iter:  13 13:46:22 -4527.736205c -6.61  -3.93
iter:  14 13:47:12 -4527.735495c -6.32  -4.16c
iter:  15 13:48:02 -4527.738191c -6.46  -4.24c
iter:  16 13:48:51 -4527.738138c -7.26  -4.41c
iter:  17 13:49:41 -4527.737431c -7.46c -4.42c

Converged after 17 iterations.

Dipole moment: (12.072035, 4.443290, 0.532145) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.444673
Potential:     -531.933560
External:        +0.000000
XC:            -4492.171264
Entropy (-ST):   -0.650236
Local:           -0.752162
--------------------------
Free energy:   -4528.062549
Extrapolated:  -4527.737431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60050    1.23019
  0   338      0.72025    0.65095
  0   339      0.76547    0.46976
  0   340      0.83603    0.26329

  1   337      0.37467    1.87721
  1   338      0.41180    1.82678
  1   339      0.45379    1.74779
  1   340      0.54227    1.48196


Fermi level: 0.64738

No gap

Forces in eV/Ang:
  0 Cu   -0.04562    0.02693    0.00878
  1 Cu   -0.02559   -0.03418    0.12441
  2 Cu   -0.00312   -0.00076    0.01495
  3 Cu   -0.00530    0.00184    0.00497
  4 Cu   -0.00273   -0.00668   -0.05987
  5 Cu   -0.00272   -0.00203   -0.03533
  6 Cu   -0.01361    0.00575    0.00563
  7 Cu    0.01900   -0.01729   -0.00033
  8 Cu    0.02003   -0.02408    0.00743
  9 Cu   -0.00154    0.00271   -0.02505
 10 Cu    0.00514   -0.01174    0.02821
 11 Cu   -0.00280    0.00098    0.01213
 12 Cu    0.01061    0.01297    0.02073
 13 Cu    0.00647    0.01847    0.00204
 14 Cu   -0.00437   -0.01067    0.03053
 15 Cu    0.00901   -0.01234    0.02188
 16 Cu   -0.02968   -0.00660    0.00140
 17 Cu    0.00155    0.01621   -0.01793
 18 Cu   -0.02096   -0.00006    0.02647
 19 Cu   -0.01708    0.00087   -0.00764
 20 Cu   -0.01718   -0.00113    0.03533
 21 Cu   -0.01587    0.01018    0.00725
 22 Cu    0.00133    0.03124    0.01910
 23 Cu   -0.00717   -0.00636    0.02895
 24 Cu    0.02541    0.04062   -0.01664
 25 Cu   -0.01044    0.03919   -0.05731
 26 Cu   -0.00284    0.02964    0.02136
 27 Cu    0.01154    0.00674   -0.01457
 28 Cu    0.01364    0.00674    0.01526
 29 Cu    0.00107    0.01164    0.04023
 30 Cu   -0.02326   -0.00272    0.00744
 31 Cu   -0.02180   -0.00507   -0.01750
 32 Cu    0.01731   -0.00277   -0.03114
 33 Cu    0.00967    0.01916   -0.00454
 34 Cu   -0.01584   -0.00188    0.00358
 35 Cu    0.01319    0.01707   -0.06216
 36 Cu   -0.02746    0.02035    0.01877
 37 Cu   -0.03300    0.01190   -0.02701
 38 Cu   -0.00616    0.00776   -0.03290
 39 Cu   -0.01763   -0.00161    0.01427
 40 Cu   -0.01696   -0.01711    0.02876
 41 Cu   -0.01116   -0.01310    0.00107
 42 Cu    0.00762   -0.00925   -0.01994
 43 Cu   -0.00016   -0.00423   -0.01331
 44 Cu    0.02646    0.01100   -0.01260
 45 Cu    0.03074   -0.02448   -0.00550
 46 Cu    0.00648   -0.04140   -0.02744
 47 Cu    0.01066   -0.01165   -0.02566
 48 Cu    0.03549    0.00419    0.01385
 49 Cu    0.00229   -0.00637   -0.00020
 50 Cu    0.00973    0.02348    0.01467
 51 Cu    0.01322   -0.00900   -0.00274
 52 Cu   -0.01925   -0.03869   -0.00466
 53 Cu   -0.01230   -0.03437    0.00529
 54 Cl    0.00777   -0.11538    0.00614
 55 Cl    0.01571   -0.06710    0.01755
 56 Cl    0.00308    0.00399    0.07334
 57 Cl    0.08479    0.05285   -0.04169
 58 Cl   -0.02324   -0.02165    0.00073
 59 Cl   -0.01437   -0.01918    0.02454
 60 Cl    0.00760   -0.01996   -0.01065
 61 Cl    0.03400    0.02616   -0.00414
 62 Cl    0.02741   -0.07908    0.02652
 63 Cl   -0.05651    0.04648   -0.03622
 64 Cl    0.03417    0.15099   -0.00871
 65 Cl   -0.00355    0.02269   -0.07367

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.872309    0.061094   10.207348    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.190003    2.339399   10.238884    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.245196    0.062752   10.104711    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.590762    2.324438   10.184529    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.871784    3.106373   12.277256    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.557253    0.813676   12.246908    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512914    3.106680   12.240078    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.184504    0.836791   12.268308    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.494424    1.602697   14.395630    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.808693    3.871365   14.399877    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.873945    1.605666   14.404776    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.199907    3.869225   14.380890    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.881420    0.096270   16.548543    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196729    2.358789   16.546350    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266317    0.101528   16.514539    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.572903    2.363882   16.525640    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.885938    3.107717   18.657290    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.590387    0.864567   18.691668    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.535202    3.104499   18.676900    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.212164    0.857595   18.734214    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.539612    1.607052   20.949572    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.830447    3.877580   20.773192    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.890572    1.599639   20.877492    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.222549    3.912679   20.692276    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.549953    2.770929    5.038237    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.840587    4.567539   10.201715    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.196602    5.365408   12.231312    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.793614    5.354801   12.262422    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.116113    6.143635   14.396106    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.500295    6.127876   14.389082    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503645    4.628309   16.534750    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889817    4.633044   16.519804    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.201625    5.397807   18.652653    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.833539    5.379979   18.676875    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.155489    6.126629   20.876112    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.487155    6.127700   20.746495    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.693277    0.128310    6.983754    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.734136    2.340743   10.110489    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.094737    3.119984   12.243403    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.781783    0.838243   12.208888    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.121965    1.608160   14.367613    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.426708    3.870540   14.391154    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503471    0.096256   16.547301    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.811604    2.360437   16.513852    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126442    3.120172   18.642900    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808790    0.885578   18.684023    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.139227    1.600407   20.787482    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.470125    3.885217   20.753781    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.062493    4.593143   10.108536    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.388227    5.380274   12.229673    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.723036    6.140200   14.359957    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122443    4.634031   16.522104    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.425539    5.393070   18.679926    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.762764    6.135642   20.721388    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.013369    2.101622   26.497043    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.316549    4.873723    4.976014    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.216959    3.139061   22.623030    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.402018    2.331891    8.035930    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.083931    5.726770    8.226313    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.666136   -0.354778   22.722009    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.133314    2.808247   22.675702    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.182982    2.374040    8.256048    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.004715    5.867767    8.375187    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.339482   -0.003353   22.806213    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.857443    3.936201   25.694981    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.845398    0.611758    5.137628    ( 0.0000,  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 13:50:57 -4527.847354  -2.78
iter:   2 13:51:47 -4527.891256  -3.62  -2.84
iter:   3 13:52:40 -4527.745634c -4.47  -2.53
iter:   4 13:53:36 -4527.752788c -4.82  -3.08
iter:   5 13:54:26 -4527.742741c -4.99  -3.16
iter:   6 13:55:18 -4527.754860c -4.49  -3.17
iter:   7 13:56:07 -4527.762941c -5.22  -3.57
iter:   8 13:56:57 -4527.755448c -5.84  -3.57
iter:   9 13:57:46 -4527.742371c -5.68  -3.68
iter:  10 13:58:36 -4527.747428c -6.20  -3.72
iter:  11 13:59:25 -4527.750759c -6.53  -3.84
iter:  12 14:00:14 -4527.747171c -6.60  -4.00c
iter:  13 14:01:04 -4527.749363c -5.88  -4.02c
iter:  14 14:01:53 -4527.750385c -6.69  -4.24c
iter:  15 14:02:42 -4527.750128c -6.33  -4.28c
iter:  16 14:03:32 -4527.749856c -7.73c -4.68c

Converged after 16 iterations.

Dipole moment: (11.681052, 3.303767, 0.519257) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.084252
Potential:     -531.675239
External:        +0.000000
XC:            -4492.072906
Entropy (-ST):   -0.651714
Local:           -0.760106
--------------------------
Free energy:   -4528.075713
Extrapolated:  -4527.749856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.59897    1.23190
  0   338      0.71763    0.65733
  0   339      0.76575    0.46460
  0   340      0.83453    0.26404

  1   337      0.37349    1.87722
  1   338      0.41670    1.81695
  1   339      0.45290    1.74718
  1   340      0.54205    1.47833


Fermi level: 0.64621

No gap

Forces in eV/Ang:
  0 Cu   -0.04246    0.01191   -0.00985
  1 Cu   -0.01508   -0.02882    0.01970
  2 Cu    0.00582    0.00393    0.02737
  3 Cu   -0.01459    0.00218   -0.00288
  4 Cu   -0.01085    0.01090   -0.05704
  5 Cu   -0.00835   -0.00101   -0.03486
  6 Cu   -0.01068    0.01345    0.00934
  7 Cu    0.02076   -0.02687    0.01695
  8 Cu    0.02512   -0.02263    0.00567
  9 Cu   -0.00448    0.00065   -0.02341
 10 Cu   -0.00085   -0.00396    0.03377
 11 Cu   -0.00861    0.00312    0.01535
 12 Cu    0.01468    0.00222    0.01417
 13 Cu    0.00420    0.01498   -0.00105
 14 Cu   -0.00882   -0.01047    0.03352
 15 Cu    0.00329   -0.01442    0.02025
 16 Cu   -0.01892   -0.00318    0.00962
 17 Cu    0.00680    0.01559   -0.02455
 18 Cu   -0.01946   -0.00454    0.02190
 19 Cu   -0.01034    0.00640    0.00168
 20 Cu    0.00179   -0.00719    0.00472
 21 Cu   -0.00955   -0.00289    0.01948
 22 Cu    0.00984    0.03647    0.02706
 23 Cu   -0.01200   -0.00606    0.02595
 24 Cu    0.02375    0.01416   -0.00528
 25 Cu   -0.00648    0.01799   -0.02019
 26 Cu   -0.00499    0.02245    0.01407
 27 Cu    0.01167    0.00582   -0.01417
 28 Cu    0.01012   -0.00220    0.01250
 29 Cu   -0.00406    0.01927    0.03435
 30 Cu   -0.01075   -0.00721    0.00999
 31 Cu   -0.01578    0.00324   -0.01124
 32 Cu    0.01336    0.00057   -0.02338
 33 Cu    0.00784    0.01402   -0.00799
 34 Cu   -0.00712   -0.00756    0.00260
 35 Cu    0.02394    0.01559   -0.01242
 36 Cu    0.00408    0.01501   -0.00453
 37 Cu   -0.03301    0.01049   -0.03632
 38 Cu   -0.00969    0.00038   -0.04508
 39 Cu   -0.01610    0.00150    0.01563
 40 Cu   -0.01024   -0.01261    0.02269
 41 Cu   -0.01059   -0.02022    0.01033
 42 Cu    0.00472   -0.00417   -0.01304
 43 Cu   -0.00442   -0.00603   -0.00844
 44 Cu    0.01924    0.00482   -0.01007
 45 Cu    0.01966   -0.02178   -0.00549
 46 Cu   -0.01335   -0.01486   -0.00912
 47 Cu    0.00092   -0.01604    0.00065
 48 Cu    0.03023    0.01023    0.00970
 49 Cu    0.00953   -0.00855   -0.01606
 50 Cu    0.01521    0.01706    0.01633
 51 Cu    0.00789   -0.00518    0.00149
 52 Cu   -0.02132   -0.04188   -0.00309
 53 Cu   -0.00379   -0.03604   -0.01038
 54 Cl    0.00169   -0.08567   -0.00593
 55 Cl    0.02301   -0.04952    0.00862
 56 Cl   -0.00973    0.01011    0.04651
 57 Cl    0.07616    0.05760    0.06562
 58 Cl   -0.01084    0.00126    0.00185
 59 Cl   -0.02391   -0.01908   -0.03225
 60 Cl   -0.00603    0.00773    0.00148
 61 Cl    0.03200    0.02507   -0.01115
 62 Cl    0.03685   -0.04462   -0.01714
 63 Cl   -0.04747    0.02794   -0.03186
 64 Cl    0.03151    0.12501   -0.02386
 65 Cl   -0.03927    0.01365   -0.03153

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.862936    0.061067   10.210918    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.179337    2.334500   10.248021    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.235956    0.066389   10.100105    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.586306    2.324885   10.200498    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.872637    3.103657   12.282825    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.554818    0.812285   12.252616    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510984    3.107676   12.240572    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.181620    0.836019   12.266320    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.492429    1.604772   14.395067    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.808965    3.873400   14.403062    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.875014    1.604537   14.405587    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201595    3.870152   14.381936    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.882306    0.099880   16.551575    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199837    2.359916   16.548404    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267058    0.101357   16.515391    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.574937    2.364886   16.523682    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.885535    3.106258   18.652751    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.589401    0.863467   18.686051    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.535538    3.103976   18.683534    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.212763    0.855774   18.737243    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.536676    1.609723   20.970294    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.833104    3.878697   20.772411    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.885966    1.595466   20.869445    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.221677    3.911637   20.697812    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.567998    2.764724    4.979885    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.836726    4.566922   10.205335    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.194382    5.369314   12.234221    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.791245    5.355362   12.264910    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.115977    6.148176   14.398725    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.502207    6.126271   14.394323    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.501616    4.630094   16.539266    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888107    4.631775   16.517288    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198736    5.394725   18.654036    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.836856    5.381614   18.678031    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.148985    6.128704   20.890975    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.488764    6.127418   20.736323    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.648869    0.163832    6.948320    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.725610    2.350621   10.103323    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.090728    3.123383   12.248920    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.779358    0.841467   12.205122    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120357    1.608057   14.370412    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.426832    3.872746   14.389503    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505380    0.096688   16.546933    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.812760    2.361851   16.514449    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127058    3.123309   18.636603    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809485    0.884969   18.686956    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.143428    1.595015   20.773810    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.469361    3.885687   20.740324    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.062323    4.598118   10.109790    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.385309    5.381493   12.237344    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.722091    6.143998   14.360287    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123231    4.635845   16.520077    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.426094    5.397536   18.680557    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.760454    6.135698   20.729849    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.032738    2.115909   26.542632    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.316070    4.863282    4.937889    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.229055    3.121105   22.618373    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.482859    2.344860    8.035265    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.078813    5.735000    8.220454    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.647755   -0.381863   22.737597    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.134902    2.789211   22.676240    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.202968    2.371492    8.261862    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.995084    5.858134    8.385941    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.293658   -0.004478   22.806824    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.892692    3.948009   25.726614    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.850385    0.604968    5.107756    ( 0.0000,  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 14:04:50 -4527.986369  -2.49
iter:   2 14:05:43 -4528.104350  -3.28  -2.66
iter:   3 14:06:30 -4527.775169c -4.03  -2.37
iter:   4 14:07:17 -4527.763286  -4.86  -3.01
iter:   5 14:08:05 -4527.759012c -4.48  -3.09
iter:   6 14:08:50 -4527.743192c -4.43  -2.94
iter:   7 14:09:32 -4527.745590c -5.08  -3.29
iter:   8 14:10:15 -4527.759180c -5.44  -3.41
iter:   9 14:11:04 -4527.755540c -6.58  -3.54
iter:  10 14:11:59 -4527.747720c -5.33  -3.58
iter:  11 14:12:54 -4527.750545c -6.07  -3.68
iter:  12 14:13:48 -4527.748767c -6.64  -3.90
iter:  13 14:14:49 -4527.753523c -6.35  -3.82
iter:  14 14:15:39 -4527.752526c -6.90  -4.16c
iter:  15 14:16:29 -4527.754946c -6.33  -4.22c
iter:  16 14:17:19 -4527.754361c -7.40c -4.35c

Converged after 16 iterations.

Dipole moment: (11.191159, 1.765569, 0.500929) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +496.667410
Potential:     -531.386592
External:        +0.000000
XC:            -4491.948815
Entropy (-ST):   -0.651305
Local:           -0.760711
--------------------------
Free energy:   -4528.080014
Extrapolated:  -4527.754361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.59783    1.23195
  0   338      0.71525    0.66288
  0   339      0.76725    0.45529
  0   340      0.83308    0.26478

  1   337      0.37085    1.87895
  1   338      0.42383    1.80274
  1   339      0.45138    1.74806
  1   340      0.54149    1.47612


Fermi level: 0.64508

No gap

Forces in eV/Ang:
  0 Cu   -0.03693   -0.00908   -0.03681
  1 Cu    0.01142   -0.01701   -0.13476
  2 Cu    0.02029    0.01146    0.04911
  3 Cu   -0.02544    0.00323   -0.01999
  4 Cu   -0.02247    0.03732   -0.05806
  5 Cu   -0.01812    0.00013   -0.03739
  6 Cu   -0.00518    0.02358    0.01400
  7 Cu    0.02658   -0.04125    0.04023
  8 Cu    0.03755   -0.02217    0.00373
  9 Cu   -0.00963   -0.00600   -0.02374
 10 Cu   -0.00969    0.00720    0.04381
 11 Cu   -0.01645    0.00779    0.02063
 12 Cu    0.02131   -0.01328    0.00371
 13 Cu    0.00403    0.01163   -0.00491
 14 Cu   -0.01835   -0.00998    0.03500
 15 Cu   -0.00599   -0.01604    0.01461
 16 Cu   -0.00217    0.00481    0.02124
 17 Cu    0.01255    0.01627   -0.03173
 18 Cu   -0.01869   -0.01131    0.01045
 19 Cu    0.00168    0.01679    0.00919
 20 Cu    0.03007   -0.01387   -0.04348
 21 Cu   -0.00188   -0.01970    0.03641
 22 Cu    0.02047    0.05285    0.04351
 23 Cu   -0.02003   -0.00465    0.02457
 24 Cu    0.01323   -0.02157    0.02412
 25 Cu   -0.00352   -0.01476    0.03153
 26 Cu   -0.00859    0.01296    0.00456
 27 Cu    0.01289    0.00207   -0.01537
 28 Cu    0.00823   -0.01606    0.00857
 29 Cu   -0.01605    0.03048    0.02370
 30 Cu    0.00461   -0.01570    0.01204
 31 Cu   -0.00583    0.01681   -0.00264
 32 Cu    0.00687    0.00668   -0.01548
 33 Cu    0.00593    0.00544   -0.01440
 34 Cu    0.00859   -0.01914    0.00024
 35 Cu    0.03572    0.01339    0.05838
 36 Cu    0.06018    0.00775   -0.03656
 37 Cu   -0.03469    0.00600   -0.04976
 38 Cu   -0.01494   -0.01056   -0.06281
 39 Cu   -0.01229    0.00279    0.02172
 40 Cu   -0.00537   -0.00878    0.01336
 41 Cu   -0.01068   -0.02938    0.02354
 42 Cu    0.00304    0.00444   -0.00323
 43 Cu   -0.01311   -0.01068   -0.00250
 44 Cu    0.00875   -0.00271   -0.00580
 45 Cu    0.00330   -0.01839   -0.01048
 46 Cu   -0.04029    0.02344    0.02143
 47 Cu   -0.01043   -0.02237    0.04114
 48 Cu    0.02507    0.01843    0.00300
 49 Cu    0.02135   -0.01163   -0.04022
 50 Cu    0.02455    0.01008    0.01970
 51 Cu    0.00115   -0.00011    0.00757
 52 Cu   -0.02263   -0.04776   -0.00419
 53 Cu    0.00782   -0.03837   -0.02857
 54 Cl   -0.00118   -0.05193   -0.02440
 55 Cl    0.02955   -0.02164    0.00779
 56 Cl   -0.01865    0.01295    0.01602
 57 Cl    0.05042    0.04840    0.21012
 58 Cl   -0.00167    0.03004    0.01553
 59 Cl   -0.04972   -0.02218   -0.10300
 60 Cl   -0.03176    0.04708    0.00859
 61 Cl    0.03633    0.02612   -0.01480
 62 Cl    0.04787   -0.01111   -0.06727
 63 Cl   -0.02243   -0.00738   -0.03129
 64 Cl    0.02884    0.08722   -0.02873
 65 Cl   -0.09303    0.01112    0.03651

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.857164    0.061448   10.208429    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.181872    2.329104   10.243591    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.235128    0.071328   10.103138    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.583375    2.326927   10.197257    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.874321    3.103884   12.273161    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.553878    0.813973   12.248159    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510735    3.106834   12.240546    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.184352    0.830513   12.268112    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.495626    1.600918   14.397427    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.808457    3.871159   14.398329    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.875800    1.604048   14.410491    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201277    3.870171   14.382079    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.884340    0.099227   16.554153    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200340    2.361296   16.551024    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.265037    0.098641   16.519699    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.573867    2.363056   16.524643    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.882489    3.106339   18.656185    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.588282    0.863930   18.681880    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.533412    3.104246   18.688124    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.211174    0.857764   18.737497    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.537478    1.608962   20.966877    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.832483    3.876616   20.780015    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.887991    1.603101   20.870503    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.219916    3.911446   20.703116    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.578569    2.764615    4.999008    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.838197    4.567715   10.203307    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.194919    5.372023   12.233380    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.792688    5.354987   12.261674    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.118165    6.146311   14.399419    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.502766    6.128909   14.397349    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.499625    4.627138   16.539315    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.884834    4.630099   16.513566    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.199218    5.392956   18.650169    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.835977    5.380895   18.677308    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.150552    6.126297   20.886502    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.492773    6.128316   20.737404    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.657551    0.159294    6.957114    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.723693    2.354465   10.097934    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.091046    3.123568   12.240678    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.777521    0.841742   12.207995    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.119029    1.605388   14.372576    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.425750    3.868534   14.387914    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506361    0.095879   16.546488    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.811687    2.360460   16.515188    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127815    3.123879   18.636685    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809144    0.883465   18.686867    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.141856    1.592840   20.773927    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.466829    3.881637   20.744891    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.068711    4.601438   10.108005    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.389066    5.379059   12.233059    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.725405    6.144383   14.362560    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121763    4.635427   16.517596    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.422375    5.391088   18.676303    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.761336    6.127684   20.724859    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.026084    2.114466   26.527018    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.318982    4.860566    4.954817    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.226923    3.127610   22.628591    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.471510    2.355099    8.049449    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.079197    5.737130    8.220791    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.647940   -0.382064   22.731131    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.128384    2.801461   22.682563    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.198955    2.376136    8.254334    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.012249    5.852710    8.380320    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.300375    0.004439   22.797152    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.892922    3.953713   25.723128    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.836927    0.605830    5.114085    ( 0.0000,  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 14:18:37 -4528.161323  -3.04
iter:   2 14:19:26 -4530.374654  -2.37  -2.34
iter:   3 14:20:16 -4528.743893  -2.85  -2.25
iter:   4 14:21:05 -4528.359334  -3.52  -2.48
iter:   5 14:21:57 -4528.067384  -3.88  -2.77
iter:   6 14:22:50 -4527.870936  -3.95  -2.90
iter:   7 14:23:40 -4527.775085c -3.90  -3.05
iter:   8 14:24:32 -4527.753675c -4.66  -3.27
iter:   9 14:25:22 -4527.783881c -5.13  -3.24
iter:  10 14:26:11 -4527.779271c -5.16  -3.35
iter:  11 14:27:02 -4527.769892c -5.14  -3.51
iter:  12 14:27:54 -4527.769155c -5.86  -3.65
iter:  13 14:28:44 -4527.767583c -6.53  -3.80
iter:  14 14:29:34 -4527.767620c -6.09  -3.90
iter:  15 14:30:26 -4527.766265c -6.77  -4.06c
iter:  16 14:31:16 -4527.766409c -6.81  -4.26c
iter:  17 14:32:06 -4527.766117c -7.31  -4.44c
iter:  18 14:32:56 -4527.766510c -7.24  -4.55c
iter:  19 14:33:47 -4527.766150c -8.15c -4.76c

Converged after 19 iterations.

Dipole moment: (11.147043, 0.979924, 0.502077) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +496.745952
Potential:     -531.466447
External:        +0.000000
XC:            -4491.964847
Entropy (-ST):   -0.651554
Local:           -0.755031
--------------------------
Free energy:   -4528.091927
Extrapolated:  -4527.766150

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.59908    1.23233
  0   338      0.71861    0.65390
  0   339      0.76739    0.45947
  0   340      0.83492    0.26360

  1   337      0.37310    1.87789
  1   338      0.42531    1.80245
  1   339      0.45268    1.74811
  1   340      0.54238    1.47781


Fermi level: 0.64641

No gap

Forces in eV/Ang:
  0 Cu   -0.02593   -0.00805   -0.02391
  1 Cu   -0.01687   -0.01699    0.00427
  2 Cu    0.00130    0.00002    0.02818
  3 Cu   -0.02150    0.00254   -0.04841
  4 Cu   -0.01867    0.01781   -0.00325
  5 Cu   -0.00545    0.00279   -0.00113
  6 Cu   -0.01439    0.02033    0.00834
  7 Cu    0.00305   -0.01315    0.02790
  8 Cu    0.01394   -0.00268   -0.00142
  9 Cu   -0.00733    0.00204   -0.01141
 10 Cu   -0.00540    0.01132    0.00754
 11 Cu   -0.01699   -0.00019    0.00435
 12 Cu    0.01455   -0.01521   -0.00719
 13 Cu   -0.00157    0.00361   -0.00633
 14 Cu   -0.00650   -0.00252    0.01480
 15 Cu   -0.00505   -0.01065    0.01149
 16 Cu    0.01142    0.00991    0.00931
 17 Cu    0.01476    0.00995    0.00586
 18 Cu   -0.00427   -0.01304    0.00760
 19 Cu    0.00857    0.00151    0.00910
 20 Cu    0.01933   -0.01451   -0.02931
 21 Cu    0.00054   -0.01620    0.01908
 22 Cu    0.01265    0.01646    0.04221
 23 Cu   -0.00161    0.00776   -0.00493
 24 Cu   -0.00598    0.00145   -0.00309
 25 Cu    0.00726   -0.01164    0.01240
 26 Cu   -0.00312    0.00233    0.01623
 27 Cu    0.00619    0.00462   -0.00065
 28 Cu    0.00313   -0.02141   -0.00071
 29 Cu   -0.00492    0.01665    0.00750
 30 Cu    0.01761   -0.00841    0.00331
 31 Cu    0.00087    0.01066    0.01090
 32 Cu    0.00198    0.00011    0.01537
 33 Cu    0.00274   -0.00239   -0.00439
 34 Cu    0.00750   -0.00583   -0.00491
 35 Cu    0.00201    0.01164    0.00749
 36 Cu    0.01927    0.00323   -0.01351
 37 Cu   -0.02310    0.00514   -0.04175
 38 Cu   -0.01901   -0.01696   -0.02697
 39 Cu   -0.00259    0.01074    0.00474
 40 Cu    0.01004    0.00598   -0.00396
 41 Cu   -0.00521   -0.02139    0.00650
 42 Cu   -0.00745    0.00491    0.00862
 43 Cu   -0.00940   -0.00056    0.00266
 44 Cu   -0.01538   -0.01232    0.00586
 45 Cu   -0.00558   -0.01631   -0.01064
 46 Cu   -0.02785    0.03363    0.03572
 47 Cu   -0.01953   -0.01421    0.04094
 48 Cu    0.00831    0.02134   -0.00850
 49 Cu    0.01552   -0.00609   -0.01363
 50 Cu    0.00901   -0.00866    0.00445
 51 Cu   -0.00443   -0.01018    0.00703
 52 Cu   -0.00641   -0.01954    0.01097
 53 Cu    0.00775   -0.01889   -0.03765
 54 Cl   -0.00508   -0.04737   -0.03528
 55 Cl    0.02564    0.01285    0.00066
 56 Cl   -0.01253   -0.01334   -0.01417
 57 Cl    0.08394    0.01306    0.04483
 58 Cl    0.00581    0.02503    0.00704
 59 Cl   -0.02470   -0.00575   -0.04941
 60 Cl   -0.01892    0.01008    0.01154
 61 Cl    0.04984    0.02625    0.00208
 62 Cl    0.04456   -0.00555   -0.05596
 63 Cl   -0.03106   -0.00765   -0.01516
 64 Cl    0.02763    0.05479   -0.00450
 65 Cl   -0.03632   -0.03793   -0.00113

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.839988    0.063016   10.208548    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.173878    2.318291   10.244452    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.229222    0.079035   10.107907    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.570392    2.332850   10.200102    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.874445    3.106372   12.267167    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.550222    0.817391   12.250028    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.507716    3.111148   12.238327    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.185070    0.825345   12.272038    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.498368    1.599789   14.396979    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.807215    3.871402   14.393755    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.874866    1.605378   14.417190    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.199295    3.871357   14.382220    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.887536    0.096766   16.556809    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201015    2.362999   16.551543    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.261727    0.093505   16.525576    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.571737    2.358312   16.527287    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.881412    3.103451   18.658807    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.589380    0.861821   18.678426    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.531253    3.103818   18.693449    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.210894    0.857194   18.737342    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.541861    1.606878   20.958935    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.834636    3.871232   20.785796    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.891117    1.608412   20.874615    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.218518    3.908183   20.710966    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.594337    2.762092    4.969470    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.841872    4.565791   10.208213    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.194282    5.378684   12.237994    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.793497    5.357079   12.260266    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.119883    6.144654   14.400801    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.503113    6.133338   14.404068    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.498329    4.624046   16.540007    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.879575    4.627805   16.511047    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198194    5.386580   18.650637    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.838058    5.378663   18.675858    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.149275    6.125254   20.889027    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.495289    6.127538   20.736203    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.634834    0.181148    6.947015    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.714248    2.365980   10.079890    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.085992    3.126279   12.233040    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.774090    0.848842   12.207776    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.117727    1.604518   14.376169    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.423739    3.863600   14.387740    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505515    0.095011   16.545109    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.808528    2.359376   16.514791    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126599    3.120703   18.634536    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809253    0.877093   18.682564    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.140610    1.590760   20.773030    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.461517    3.874869   20.748148    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.074138    4.614252   10.104116    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.393357    5.378234   12.231464    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.727999    6.146219   14.364435    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.119675    4.633093   16.515393    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.418076    5.382885   18.674353    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.762854    6.115773   20.717896    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.032971    2.123355   26.557771    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.331700    4.852312    4.923571    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.221325    3.119523   22.634017    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.544027    2.377846    8.065844    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.071443    5.755312    8.217856    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.633560   -0.407072   22.730409    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.102015    2.805362   22.691396    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.216035    2.389030    8.247218    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.032220    5.844824    8.374838    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.279471    0.003835   22.786282    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.926982    3.967510   25.757656    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.829892    0.599191    5.113882    ( 0.0000,  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 14:35:11 -4527.810469  -2.73
iter:   2 14:36:04 -4527.793110  -3.84  -2.95
iter:   3 14:36:57 -4527.789752c -4.84  -2.89
iter:   4 14:37:47 -4527.783053c -4.82  -3.10
iter:   5 14:38:36 -4527.793160c -4.43  -3.13
iter:   6 14:39:29 -4527.789172c -4.96  -3.37
iter:   7 14:40:20 -4527.781318c -5.08  -3.49
iter:   8 14:41:23 -4527.783620c -5.21  -3.70
iter:   9 14:42:30 -4527.776156c -5.96  -3.87
iter:  10 14:43:21 -4527.780916c -5.94  -3.77
iter:  11 14:44:10 -4527.779195c -6.48  -3.98
iter:  12 14:44:59 -4527.779760c -6.71  -4.02c
iter:  13 14:45:48 -4527.779959c -6.96  -4.12c
iter:  14 14:46:36 -4527.780758c -6.74  -4.14c
iter:  15 14:47:25 -4527.781699c -7.15  -4.27c
iter:  16 14:48:14 -4527.780927c -7.19  -4.56c
iter:  17 14:48:54 -4527.781588c -8.28c -4.75c

Converged after 17 iterations.

Dipole moment: (11.207876, -0.211576, 0.494847) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +496.377897
Potential:     -531.197835
External:        +0.000000
XC:            -4491.878852
Entropy (-ST):   -0.649088
Local:           -0.758255
--------------------------
Free energy:   -4528.106133
Extrapolated:  -4527.781588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60189    1.22298
  0   338      0.72103    0.64698
  0   339      0.76819    0.45962
  0   340      0.83599    0.26309

  1   337      0.37296    1.87903
  1   338      0.43274    1.79043
  1   339      0.45306    1.74913
  1   340      0.53963    1.49155


Fermi level: 0.64725

No gap

Forces in eV/Ang:
  0 Cu   -0.00471   -0.00274   -0.00303
  1 Cu   -0.03004   -0.01238    0.02707
  2 Cu   -0.03274   -0.01913    0.00311
  3 Cu    0.00732   -0.00506   -0.04876
  4 Cu   -0.02410   -0.01243    0.05238
  5 Cu    0.00980    0.01200    0.01564
  6 Cu   -0.02073    0.01169    0.00151
  7 Cu   -0.02308    0.00863    0.01561
  8 Cu   -0.01016    0.01030   -0.00350
  9 Cu   -0.01058    0.00249    0.00225
 10 Cu    0.00972    0.00642   -0.02685
 11 Cu   -0.01041   -0.00505   -0.00249
 12 Cu    0.00097   -0.01077   -0.01449
 13 Cu   -0.01066   -0.00618   -0.00179
 14 Cu    0.00820    0.00814   -0.00680
 15 Cu   -0.00199   -0.00217    0.00698
 16 Cu    0.01348    0.01566    0.00814
 17 Cu    0.00989    0.00219    0.04005
 18 Cu    0.00926   -0.02291    0.00190
 19 Cu    0.00993   -0.00875    0.01600
 20 Cu   -0.00448   -0.01535   -0.01475
 21 Cu   -0.01752    0.00604    0.00300
 22 Cu    0.00128   -0.01716    0.02914
 23 Cu    0.01691    0.00266   -0.01638
 24 Cu   -0.00711   -0.08600    0.01945
 25 Cu    0.02105    0.02661   -0.05523
 26 Cu    0.00333   -0.00442    0.01350
 27 Cu   -0.00107    0.00708    0.00972
 28 Cu   -0.00001   -0.02146   -0.00820
 29 Cu    0.00498   -0.00121   -0.01505
 30 Cu    0.01933   -0.00023    0.00197
 31 Cu    0.01402    0.00463    0.02200
 32 Cu    0.01109    0.00150    0.01187
 33 Cu   -0.01128   -0.00910    0.01221
 34 Cu    0.01406   -0.00588   -0.00650
 35 Cu   -0.01829    0.00783   -0.03177
 36 Cu    0.02189   -0.00420    0.01561
 37 Cu   -0.02076    0.00221   -0.04198
 38 Cu   -0.02035   -0.01659   -0.00427
 39 Cu    0.00535    0.00942   -0.00911
 40 Cu    0.01240    0.01600   -0.01808
 41 Cu   -0.00305   -0.00588   -0.01116
 42 Cu   -0.01237    0.00040    0.01603
 43 Cu   -0.00097    0.00102    0.00596
 44 Cu   -0.02604   -0.01828    0.02046
 45 Cu   -0.00834   -0.00223    0.00258
 46 Cu   -0.01674    0.01263    0.02235
 47 Cu   -0.00932    0.00169    0.03357
 48 Cu   -0.00268    0.01908   -0.01252
 49 Cu    0.00254    0.00154    0.00768
 50 Cu   -0.00875   -0.02035   -0.00236
 51 Cu   -0.00608   -0.01754    0.00448
 52 Cu    0.00355    0.00173    0.01416
 53 Cu   -0.00488    0.01836   -0.00782
 54 Cl   -0.00821   -0.01617   -0.04178
 55 Cl    0.02914    0.06566    0.00134
 56 Cl   -0.01000   -0.00974   -0.01774
 57 Cl    0.08790    0.00048    0.05556
 58 Cl    0.02361    0.02284   -0.00978
 59 Cl   -0.00283    0.00813   -0.01375
 60 Cl   -0.00408   -0.00095    0.00850
 61 Cl    0.04281    0.02976   -0.00657
 62 Cl    0.03509   -0.00319    0.00736
 63 Cl   -0.03553   -0.00297   -0.02958
 64 Cl    0.02639    0.03912   -0.01200
 65 Cl   -0.03317    0.00500   -0.03066

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.823505    0.064521   10.208662    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.166206    2.307915   10.245278    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.223553    0.086432   10.112484    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.557933    2.338534   10.202833    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.874564    3.108760   12.261415    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.546714    0.820671   12.251821    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.504820    3.115288   12.236197    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.185759    0.820385   12.275806    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.501000    1.598706   14.396550    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.806023    3.871636   14.389364    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.873970    1.606655   14.423619    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.197393    3.872496   14.382355    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890603    0.094405   16.559358    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201664    2.364632   16.552040    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.258551    0.088576   16.531215    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.569692    2.353758   16.529825    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.880379    3.100680   18.661323    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.590434    0.859798   18.675111    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.529181    3.103408   18.698559    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.210626    0.856647   18.737194    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.546066    1.604877   20.951313    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.836701    3.866065   20.791344    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.894116    1.613508   20.878561    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.217176    3.905050   20.718499    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.609469    2.759671    4.941124    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.845399    4.563944   10.212922    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.193670    5.385077   12.242421    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.794274    5.359087   12.258914    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121531    6.143063   14.402128    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.503447    6.137589   14.410515    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.497086    4.621079   16.540671    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874529    4.625605   16.508629    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.197211    5.380461   18.651087    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.840055    5.376520   18.674468    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.148051    6.124252   20.891449    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.497703    6.126791   20.735050    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.613034    0.202120    6.937323    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.705185    2.377030   10.062574    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.081143    3.128880   12.225711    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.770796    0.855655   12.207566    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.116479    1.603683   14.379617    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.421809    3.858864   14.387573    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504703    0.094177   16.543785    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.805496    2.358336   16.514409    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.125432    3.117656   18.632474    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809359    0.870978   18.678435    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.139414    1.588765   20.772169    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.456420    3.868374   20.751273    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.079347    4.626549   10.100385    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.397474    5.377443   12.229933    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.730488    6.147981   14.366234    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.117671    4.630854   16.513279    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.413951    5.375013   18.672482    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.764310    6.104343   20.711214    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.039580    2.131885   26.587283    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.343904    4.844391    4.893586    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.215953    3.111762   22.639224    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.613618    2.399676    8.081576    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.064002    5.772761    8.215039    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.619761   -0.431070   22.729716    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.076711    2.809105   22.699873    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.232426    2.401403    8.240390    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.051385    5.837256    8.369578    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.259410    0.003256   22.775851    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.959667    3.980749   25.790790    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.823140    0.592819    5.113686    ( 0.0000,  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 14:49:59 -4527.790674  -2.77
iter:   2 14:50:39 -4527.885728  -3.77  -2.91
iter:   3 14:51:29 -4527.782929c -4.44  -2.92
iter:   4 14:52:17 -4527.810240c -4.89  -3.10
iter:   5 14:53:04 -4527.783148c -4.88  -3.10
iter:   6 14:53:51 -4527.783082c -4.52  -3.31
iter:   7 14:54:32 -4527.795087c -5.48  -3.52
iter:   8 14:55:24 -4527.793149c -6.44  -3.53
iter:   9 14:56:17 -4527.782840c -5.06  -3.56
iter:  10 14:57:10 -4527.788134c -5.88  -3.75
iter:  11 14:58:03 -4527.784795c -5.92  -3.93
iter:  12 14:58:55 -4527.786745c -6.58  -4.08c
iter:  13 14:59:44 -4527.785944c -6.55  -4.16c
iter:  14 15:00:40 -4527.786226c -6.60  -4.34c
iter:  15 15:01:32 -4527.786921c -7.52c -4.52c

Converged after 15 iterations.

Dipole moment: (11.201904, -1.334522, 0.487584) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +496.209826
Potential:     -531.104478
External:        +0.000000
XC:            -4491.811259
Entropy (-ST):   -0.647116
Local:           -0.757452
--------------------------
Free energy:   -4528.110479
Extrapolated:  -4527.786921

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60424    1.21622
  0   338      0.72329    0.64115
  0   339      0.76912    0.45962
  0   340      0.83675    0.26347

  1   337      0.37341    1.87957
  1   338      0.43928    1.77966
  1   339      0.45451    1.74798
  1   340      0.53692    1.50523


Fermi level: 0.64818

No gap

Forces in eV/Ang:
  0 Cu    0.01908   -0.00065    0.01657
  1 Cu   -0.03851   -0.00406    0.03298
  2 Cu   -0.06679   -0.04208   -0.02353
  3 Cu    0.03917   -0.01326   -0.05126
  4 Cu   -0.02675   -0.04282    0.10720
  5 Cu    0.02704    0.02035    0.03133
  6 Cu   -0.02699    0.00327   -0.00571
  7 Cu   -0.04843    0.03230    0.00300
  8 Cu   -0.03533    0.02419   -0.00474
  9 Cu   -0.01370    0.00333    0.01627
 10 Cu    0.02435    0.00156   -0.06006
 11 Cu   -0.00375   -0.01039   -0.00861
 12 Cu   -0.01188   -0.00576   -0.02022
 13 Cu   -0.01943   -0.01568    0.00500
 14 Cu    0.02271    0.01869   -0.02685
 15 Cu    0.00189    0.00714    0.00474
 16 Cu    0.01621    0.02168    0.00538
 17 Cu    0.00511   -0.00595    0.07521
 18 Cu    0.02289   -0.03132   -0.00617
 19 Cu    0.01103   -0.01910    0.02383
 20 Cu   -0.02677   -0.02035   -0.00303
 21 Cu   -0.03616    0.02851   -0.01432
 22 Cu   -0.00995   -0.05504    0.01474
 23 Cu    0.03691    0.00108   -0.02964
 24 Cu   -0.01235   -0.17385    0.03516
 25 Cu    0.03785    0.06389   -0.12353
 26 Cu    0.01089   -0.01459    0.00883
 27 Cu   -0.00804    0.00755    0.01941
 28 Cu   -0.00438   -0.02154   -0.01500
 29 Cu    0.01513   -0.01939   -0.03614
 30 Cu    0.02132    0.00728    0.00264
 31 Cu    0.02836   -0.00118    0.03490
 32 Cu    0.02006    0.00445    0.00930
 33 Cu   -0.02592   -0.01427    0.03023
 34 Cu    0.02193   -0.00318   -0.00985
 35 Cu   -0.04041    0.00672   -0.07396
 36 Cu    0.02647   -0.01289    0.04048
 37 Cu   -0.01938    0.00033   -0.04085
 38 Cu   -0.02402   -0.01460    0.02153
 39 Cu    0.01207    0.00779   -0.02096
 40 Cu    0.01631    0.02661   -0.03113
 41 Cu   -0.00076    0.00919   -0.02650
 42 Cu   -0.01719   -0.00291    0.02673
 43 Cu    0.00689    0.00338    0.01246
 44 Cu   -0.03682   -0.02368    0.03470
 45 Cu   -0.01101    0.01169    0.01904
 46 Cu   -0.00589   -0.01054    0.01069
 47 Cu    0.00073    0.02114    0.02490
 48 Cu   -0.01523    0.01771   -0.01669
 49 Cu   -0.01240    0.00936    0.02899
 50 Cu   -0.02618   -0.03295   -0.00748
 51 Cu   -0.00834   -0.02425    0.00443
 52 Cu    0.01526    0.02489    0.01913
 53 Cu   -0.01817    0.05921    0.02202
 54 Cl   -0.00576    0.01561   -0.04817
 55 Cl    0.02517    0.12466    0.00541
 56 Cl   -0.01174   -0.01904   -0.01841
 57 Cl    0.07110   -0.02001    0.06774
 58 Cl    0.04035    0.02286   -0.02693
 59 Cl    0.02215    0.02625    0.02409
 60 Cl    0.01834   -0.01877    0.01075
 61 Cl    0.04941    0.03560   -0.02107
 62 Cl    0.02791   -0.00520    0.07558
 63 Cl   -0.03762   -0.00521   -0.04917
 64 Cl    0.02768    0.01257   -0.00419
 65 Cl   -0.02330    0.04315   -0.05921

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.814650    0.062897   10.206178    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.158572    2.300663   10.256093    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.214333    0.083704   10.112253    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.555751    2.337819   10.201158    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.870818    3.108712   12.267277    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.548004    0.823091   12.253711    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.501078    3.119530   12.236259    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.182477    0.819003   12.279884    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.500141    1.600172   14.395712    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.803776    3.873197   14.388109    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.875660    1.606886   14.420557    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.194848    3.871684   14.381730    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891377    0.093068   16.558447    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201094    2.364407   16.550591    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.258967    0.088101   16.533005    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.570322    2.350839   16.532460    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.881715    3.101458   18.662237    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592007    0.860257   18.680247    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.529019    3.097989   18.698234    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.211079    0.853106   18.738315    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.545372    1.602656   20.952152    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.834182    3.864370   20.789634    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.894909    1.611770   20.881588    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.219305    3.903442   20.720247    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.620167    2.753344    4.938898    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.849131    4.567875   10.205585    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.194570    5.387929   12.246119    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.794677    5.361427   12.258569    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121928    6.139714   14.403600    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.504710    6.137805   14.411835    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.497738    4.621175   16.540983    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874541    4.625107   16.510805    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.199577    5.377723   18.652068    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.840274    5.374275   18.674193    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.148586    6.123259   20.896666    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.498342    6.125671   20.727305    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.601224    0.217196    6.934612    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.697569    2.383953   10.048528    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.075998    3.128018   12.222910    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.770377    0.860996   12.203717    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.117557    1.605390   14.379070    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.420169    3.856200   14.385760    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502651    0.092663   16.545313    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.804651    2.358009   16.513687    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119922    3.113574   18.633528    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808793    0.866477   18.677021    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.136588    1.587012   20.769953    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.453992    3.865649   20.752392    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.083705    4.635230   10.100414    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.399830    5.377779   12.234139    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.729999    6.147104   14.366600    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.116237    4.625566   16.513811    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.414310    5.373511   18.675278    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.762424    6.103553   20.712736    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.042219    2.142808   26.583469    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.350829    4.840102    4.890528    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.216981    3.112422   22.639329    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.656252    2.407861    8.104461    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.067085    5.782537    8.209617    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.610526   -0.440674   22.731395    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.068078    2.810542   22.704244    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.246660    2.406997    8.235453    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.058072    5.830407    8.369418    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.240576    0.007271   22.768720    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.981899    3.994566   25.795324    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.815076    0.589943    5.107319    ( 0.0000,  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 15:02:48 -4527.823685  -3.10
iter:   2 15:03:37 -4528.390659  -3.20  -2.73
iter:   3 15:04:32 -4527.958117  -3.70  -2.60
iter:   4 15:05:29 -4527.895447  -4.48  -2.87
iter:   5 15:06:20 -4527.837862c -4.95  -3.03
iter:   6 15:07:15 -4527.792562c -4.64  -3.18
iter:   7 15:08:04 -4527.802591c -5.35  -3.30
iter:   8 15:08:53 -4527.831350c -4.77  -3.43
iter:   9 15:09:43 -4527.799270c -5.37  -3.37
iter:  10 15:10:38 -4527.800591c -5.53  -3.77
iter:  11 15:11:38 -4527.796717c -5.89  -3.92
iter:  12 15:12:27 -4527.800427c -6.47  -3.83
iter:  13 15:13:19 -4527.800249c -6.27  -4.18c
iter:  14 15:14:09 -4527.799047c -6.68  -4.30c
iter:  15 15:15:00 -4527.800374c -6.53  -4.39c
iter:  16 15:15:49 -4527.800457c -7.12  -4.47c
iter:  17 15:16:39 -4527.800069c -8.38c -4.58c

Converged after 17 iterations.

Dipole moment: (10.935058, -2.034986, 0.489328) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +496.545548
Potential:     -531.384711
External:        +0.000000
XC:            -4491.884292
Entropy (-ST):   -0.646566
Local:           -0.753330
--------------------------
Free energy:   -4528.123352
Extrapolated:  -4527.800069

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60563    1.21510
  0   338      0.72356    0.64498
  0   339      0.76984    0.46114
  0   340      0.83788    0.26352

  1   337      0.37494    1.87913
  1   338      0.44382    1.77293
  1   339      0.45700    1.74501
  1   340      0.53592    1.51318


Fermi level: 0.64933

No gap

Forces in eV/Ang:
  0 Cu    0.02092   -0.00066    0.03037
  1 Cu   -0.04495    0.01037    0.02918
  2 Cu   -0.03678   -0.00068    0.00251
  3 Cu    0.03076    0.00004   -0.02674
  4 Cu   -0.02746   -0.01771    0.05400
  5 Cu    0.00790    0.01234    0.01222
  6 Cu   -0.01514   -0.00539   -0.00828
  7 Cu   -0.03352    0.01954   -0.00194
  8 Cu   -0.02534    0.01098   -0.00677
  9 Cu   -0.01023   -0.00730    0.01620
 10 Cu    0.01367   -0.00807   -0.02865
 11 Cu    0.00475    0.00128    0.00411
 12 Cu   -0.01658   -0.00282   -0.01238
 13 Cu   -0.02042   -0.01764    0.00963
 14 Cu    0.02134    0.01853   -0.03522
 15 Cu    0.00309    0.01264   -0.00641
 16 Cu    0.00602    0.01122    0.01092
 17 Cu    0.00620   -0.00630    0.04174
 18 Cu    0.01328   -0.02194   -0.00379
 19 Cu    0.00065   -0.01239    0.02589
 20 Cu   -0.03212   -0.00214   -0.01475
 21 Cu   -0.02565    0.02991   -0.00027
 22 Cu   -0.01467   -0.05093    0.01701
 23 Cu    0.02106   -0.00525   -0.02177
 24 Cu   -0.03009   -0.09842    0.02142
 25 Cu    0.01805   -0.01276   -0.01432
 26 Cu   -0.00202   -0.01709   -0.00954
 27 Cu   -0.00699   -0.00142    0.01823
 28 Cu   -0.00279   -0.00984   -0.01325
 29 Cu    0.00615   -0.01448   -0.04097
 30 Cu    0.01351    0.00078    0.00023
 31 Cu    0.02271   -0.00289    0.02108
 32 Cu    0.00528    0.00848    0.00447
 33 Cu   -0.01561   -0.01244    0.02229
 34 Cu    0.00493   -0.01016   -0.01108
 35 Cu   -0.03333    0.01125   -0.02410
 36 Cu    0.05332   -0.01657    0.00642
 37 Cu   -0.00877    0.00330   -0.03747
 38 Cu   -0.01805   -0.00080    0.00810
 39 Cu    0.00258   -0.00039   -0.01215
 40 Cu    0.00524    0.01414   -0.02731
 41 Cu   -0.00293    0.01723   -0.00452
 42 Cu   -0.00990   -0.00479    0.01578
 43 Cu    0.00693   -0.00694    0.00456
 44 Cu   -0.00597   -0.01219    0.02871
 45 Cu   -0.00576    0.01273    0.02237
 46 Cu    0.00236   -0.00549    0.02490
 47 Cu    0.01265    0.02147    0.01632
 48 Cu   -0.01663    0.00203   -0.01196
 49 Cu   -0.01158    0.00515    0.00138
 50 Cu   -0.02297   -0.01680   -0.00159
 51 Cu    0.00352   -0.01056    0.00354
 52 Cu    0.00614    0.01170    0.00970
 53 Cu    0.00717    0.03649   -0.00356
 54 Cl   -0.00202   -0.02854   -0.03439
 55 Cl    0.03123    0.08567    0.00670
 56 Cl   -0.02687   -0.03274   -0.02481
 57 Cl    0.07243   -0.02303    0.04741
 58 Cl    0.02725    0.00877   -0.01516
 59 Cl    0.01057    0.03171   -0.00131
 60 Cl    0.00968   -0.01402    0.00192
 61 Cl    0.04964    0.03125   -0.03030
 62 Cl    0.02760    0.03641   -0.03101
 63 Cl   -0.03378   -0.00506    0.00818
 64 Cl    0.02882    0.00913   -0.00831
 65 Cl   -0.02463   -0.00707   -0.02413

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.805045    0.061136   10.203483    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.150291    2.292796   10.267825    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.204331    0.080745   10.112002    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.553384    2.337043   10.199342    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.866755    3.108660   12.273635    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.549404    0.825717   12.255761    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.497019    3.124131   12.236326    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.178917    0.817505   12.284309    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.499210    1.601763   14.394803    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.801339    3.874890   14.386747    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.877492    1.607137   14.417235    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.192087    3.870803   14.381051    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.892217    0.091619   16.557460    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200476    2.364162   16.549020    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.259418    0.087586   16.534947    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.571005    2.347673   16.535318    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.883164    3.102302   18.663229    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.593714    0.860754   18.685819    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.528843    3.092110   18.697880    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.211570    0.849265   18.739531    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.544618    1.600246   20.953062    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.831450    3.862532   20.787779    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.895769    1.609884   20.884872    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.221613    3.901697   20.722142    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.631772    2.746481    4.936483    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.853180    4.572139   10.197627    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.195547    5.391024   12.250131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.795114    5.363966   12.258194    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122358    6.136081   14.405197    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.506080    6.138040   14.413267    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.498446    4.621280   16.541321    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874553    4.624568   16.513165    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202143    5.374752   18.653132    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.840511    5.371840   18.673896    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.149166    6.122182   20.902325    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.499034    6.124456   20.718903    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.588413    0.233549    6.931672    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.689307    2.391464   10.033290    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.070417    3.127084   12.219872    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.769922    0.866790   12.199541    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.118727    1.607242   14.378476    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.418390    3.853310   14.383794    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.500424    0.091020   16.546970    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.803734    2.357654   16.512903    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.113945    3.109147   18.634671    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808180    0.861594   18.675487    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.133523    1.585111   20.767549    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.451358    3.862694   20.753606    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.088433    4.644648   10.100445    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.402385    5.378145   12.238702    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.729468    6.146152   14.366997    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.114680    4.619830   16.514389    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.414700    5.371881   18.678310    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.760377    6.102695   20.714387    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.045082    2.154658   26.579331    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.358342    4.835449    4.887212    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.218096    3.113137   22.639443    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.702501    2.416739    8.129285    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.070430    5.793142    8.203734    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.600509   -0.451092   22.733217    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.058712    2.812101   22.708986    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.262100    2.413065    8.230099    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.065325    5.822977    8.369244    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.220146    0.011627   22.760985    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.006016    4.009555   25.800243    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.806328    0.586822    5.100411    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:18:00 -4527.823468  -3.03
iter:   2 15:18:51 -4527.895335  -3.85  -2.91
iter:   3 15:19:40 -4527.812115c -4.70  -2.96
iter:   4 15:20:31 -4527.834374c -4.85  -3.19
iter:   5 15:21:20 -4527.795305c -4.22  -3.14
iter:   6 15:22:15 -4527.802882c -5.36  -3.26
iter:   7 15:23:10 -4527.809683c -5.65  -3.53
iter:   8 15:24:04 -4527.809929c -4.83  -3.66
iter:   9 15:24:59 -4527.808149c -5.87  -3.85
iter:  10 15:25:51 -4527.808631c -6.45  -3.95
iter:  11 15:26:44 -4527.805972c -5.92  -4.03c
iter:  12 15:27:39 -4527.808847c -7.14  -4.08c
iter:  13 15:28:36 -4527.808186c -5.86  -4.14c
iter:  14 15:29:32 -4527.808644c -6.41  -4.28c
iter:  15 15:30:26 -4527.808743c -6.94  -4.34c
iter:  16 15:31:14 -4527.807825c -6.78  -4.41c
iter:  17 15:32:12 -4527.808229c -7.52c -4.58c

Converged after 17 iterations.

Dipole moment: (10.645137, -2.764051, 0.490418) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +496.941111
Potential:     -531.707737
External:        +0.000000
XC:            -4491.966026
Entropy (-ST):   -0.643810
Local:           -0.753673
--------------------------
Free energy:   -4528.130135
Extrapolated:  -4527.808229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60764    1.21239
  0   338      0.72479    0.64595
  0   339      0.77152    0.46033
  0   340      0.83976    0.26252

  1   337      0.37554    1.88010
  1   338      0.44664    1.77014
  1   339      0.46080    1.73974
  1   340      0.53471    1.52292


Fermi level: 0.65078

No gap

Forces in eV/Ang:
  0 Cu    0.02181   -0.00163    0.04583
  1 Cu   -0.04496    0.02663    0.01238
  2 Cu   -0.00500    0.04264    0.02794
  3 Cu    0.01922    0.01306    0.00121
  4 Cu   -0.02905    0.00549    0.00016
  5 Cu   -0.01165    0.00619   -0.01042
  6 Cu   -0.00104   -0.01507   -0.01010
  7 Cu   -0.01954    0.00654   -0.00546
  8 Cu   -0.01364   -0.00410   -0.00577
  9 Cu   -0.00568   -0.01946    0.01885
 10 Cu    0.00120   -0.01822    0.00693
 11 Cu    0.01324    0.01517    0.01951
 12 Cu   -0.02094    0.00040   -0.00122
 13 Cu   -0.02149   -0.02099    0.01846
 14 Cu    0.01834    0.01833   -0.04187
 15 Cu    0.00379    0.01912   -0.01395
 16 Cu   -0.00501   -0.00064    0.01509
 17 Cu    0.00789   -0.00496    0.00374
 18 Cu    0.00261   -0.00878   -0.00176
 19 Cu   -0.01202   -0.00395    0.02606
 20 Cu   -0.03850    0.01807   -0.02725
 21 Cu   -0.01632    0.03401    0.01186
 22 Cu   -0.02313   -0.04499    0.01577
 23 Cu    0.00514   -0.01038   -0.01552
 24 Cu   -0.04899   -0.02130    0.01263
 25 Cu   -0.00506   -0.09304    0.09980
 26 Cu   -0.01668   -0.01831   -0.02825
 27 Cu   -0.00495   -0.01250    0.01681
 28 Cu    0.00011    0.00220   -0.00855
 29 Cu   -0.00475   -0.00950   -0.04302
 30 Cu    0.00506   -0.00629   -0.00057
 31 Cu    0.01650   -0.00296    0.01027
 32 Cu   -0.01095    0.01199   -0.00299
 33 Cu   -0.00644   -0.01047    0.01512
 34 Cu   -0.01291   -0.01860   -0.01172
 35 Cu   -0.02520    0.01483    0.02781
 36 Cu    0.08222   -0.01381   -0.02344
 37 Cu    0.00216    0.00635   -0.03215
 38 Cu   -0.00964    0.01415   -0.00405
 39 Cu   -0.00595   -0.01108   -0.00148
 40 Cu   -0.00689    0.00083   -0.02199
 41 Cu   -0.00534    0.02766    0.02026
 42 Cu   -0.00111   -0.00628    0.00698
 43 Cu    0.00759   -0.01955   -0.00054
 44 Cu    0.02882   -0.00081    0.02115
 45 Cu    0.00098    0.01511    0.02306
 46 Cu    0.01468    0.00059    0.03882
 47 Cu    0.02638    0.02089    0.00710
 48 Cu   -0.01756   -0.01671   -0.00745
 49 Cu   -0.01125    0.00086   -0.02713
 50 Cu   -0.02001   -0.00074    0.00788
 51 Cu    0.01685    0.00546    0.00517
 52 Cu   -0.00202   -0.00303   -0.00460
 53 Cu    0.03430    0.01240   -0.02691
 54 Cl   -0.00507   -0.03470   -0.03269
 55 Cl    0.04294    0.06290    0.00576
 56 Cl   -0.03066   -0.03850   -0.02412
 57 Cl    0.10031   -0.02628    0.04581
 58 Cl    0.01795    0.00047   -0.00103
 59 Cl    0.00566    0.03448   -0.01062
 60 Cl    0.00242   -0.00513   -0.00932
 61 Cl    0.05888    0.03209   -0.03193
 62 Cl    0.03214    0.06544   -0.08804
 63 Cl   -0.03700   -0.00826    0.03870
 64 Cl    0.01044    0.03472   -0.03088
 65 Cl   -0.03232   -0.03862   -0.00292

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.788713    0.057549   10.204274    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.126064    2.281963   10.292314    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.187989    0.081591   10.116095    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.544510    2.340101   10.199996    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.854326    3.110557   12.285893    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.548614    0.831601   12.258373    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.489258    3.131559   12.235168    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.170666    0.816274   12.292801    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.496946    1.604894   14.391596    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.797455    3.875666   14.387100    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.879269    1.606310   14.415680    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.188172    3.872689   14.383643    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.892727    0.087827   16.555118    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196291    2.361032   16.547239    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.261527    0.086785   16.533513    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.571743    2.342218   16.538129    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.885590    3.100248   18.666405    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.599777    0.856790   18.695176    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.528435    3.084444   18.692791    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.211813    0.844313   18.744855    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.542106    1.597388   20.948522    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.826632    3.862436   20.779215    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.896781    1.602005   20.897143    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.225405    3.893173   20.722937    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.642284    2.736762    4.913669    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.861871    4.566893   10.201643    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.193732    5.395894   12.256025    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.795383    5.367072   12.260304    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123117    6.131889   14.406265    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.507100    6.138651   14.410713    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.501052    4.620093   16.540085    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.876236    4.623322   16.519370    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204090    5.370134   18.654041    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.841649    5.366932   18.672237    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.145607    6.119470   20.910200    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.493751    6.122425   20.714068    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.574320    0.262859    6.921594    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.672079    2.405410   10.002131    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.058233    3.129307   12.215530    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.768478    0.876342   12.194447    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.119228    1.609701   14.376010    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.414639    3.852754   14.386876    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.496487    0.088656   16.550211    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.802556    2.353722   16.510413    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.110899    3.096749   18.635780    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808744    0.854375   18.673703    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.130458    1.580974   20.771222    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.449456    3.860321   20.752905    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.090511    4.659672   10.097791    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.403973    5.380689   12.240607    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.725549    6.145852   14.369858    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.115275    4.611420   16.516179    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.413330    5.365805   18.682267    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.761825    6.101198   20.712094    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.053381    2.175655   26.586938    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.383149    4.828147    4.863178    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.210326    3.105031   22.631570    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.819562    2.437025    8.181087    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.076205    5.818695    8.191765    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.579555   -0.472609   22.737908    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.032448    2.813867   22.715112    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.299728    2.433342    8.216864    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.086687    5.816543    8.358823    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.174672    0.010334   22.753723    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.055222    4.038829   25.816613    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.791128    0.578733    5.090012    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:33:40 -4527.887418  -2.44
iter:   2 15:34:41 -4527.892364  -3.49  -2.78
iter:   3 15:35:32 -4527.878866c -4.11  -2.80
iter:   4 15:36:20 -4527.818493c -4.68  -2.90
iter:   5 15:37:09 -4527.857736c -3.93  -2.94
iter:   6 15:37:58 -4527.825178c -4.84  -3.19
iter:   7 15:38:44 -4527.819745c -4.64  -3.42
iter:   8 15:39:25 -4527.829310c -5.23  -3.52
iter:   9 15:40:07 -4527.821103c -5.63  -3.65
iter:  10 15:40:48 -4527.826382c -5.65  -3.65
iter:  11 15:41:29 -4527.821555c -5.81  -3.81
iter:  12 15:42:11 -4527.824517c -5.92  -3.97
iter:  13 15:42:52 -4527.823336c -6.63  -4.18c
iter:  14 15:43:34 -4527.824391c -6.53  -4.22c
iter:  15 15:44:20 -4527.824472c -6.74  -4.33c
iter:  16 15:45:13 -4527.823744c -6.78  -4.39c
iter:  17 15:46:06 -4527.824488c -7.37  -4.44c
iter:  18 15:46:59 -4527.823253c -7.11  -4.47c
iter:  19 15:47:57 -4527.823377c -7.72c -4.55c

Converged after 19 iterations.

Dipole moment: (10.346357, -3.434672, 0.493691) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +496.991341
Potential:     -531.763048
External:        +0.000000
XC:            -4491.974678
Entropy (-ST):   -0.642872
Local:           -0.755556
--------------------------
Free energy:   -4528.144814
Extrapolated:  -4527.823377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60910    1.20838
  0   338      0.72260    0.65829
  0   339      0.77117    0.46377
  0   340      0.83836    0.26718

  1   337      0.37801    1.87799
  1   338      0.44839    1.76783
  1   339      0.47120    1.71678
  1   340      0.52939    1.54417


Fermi level: 0.65140

No gap

Forces in eV/Ang:
  0 Cu    0.02309   -0.00033    0.03880
  1 Cu   -0.00267    0.04324   -0.10903
  2 Cu    0.01010    0.06175    0.01284
  3 Cu   -0.00769    0.00745    0.02203
  4 Cu   -0.01449    0.01993   -0.02945
  5 Cu   -0.03390   -0.00786   -0.03557
  6 Cu    0.01098   -0.02118   -0.00343
  7 Cu    0.00381   -0.01773   -0.00471
  8 Cu   -0.00418   -0.02189    0.00214
  9 Cu    0.00029   -0.02492    0.01295
 10 Cu   -0.01863   -0.01939    0.04047
 11 Cu    0.01844    0.01709    0.02187
 12 Cu   -0.02362    0.00155    0.01716
 13 Cu   -0.00498   -0.01734    0.02606
 14 Cu    0.01257    0.01109   -0.03332
 15 Cu    0.00568    0.02388   -0.01510
 16 Cu   -0.01780   -0.01637    0.01327
 17 Cu   -0.00812    0.00477   -0.03986
 18 Cu   -0.00308    0.00302    0.00366
 19 Cu   -0.02074   -0.00415    0.01375
 20 Cu   -0.03358    0.02864   -0.03064
 21 Cu   -0.00129    0.02098    0.02740
 22 Cu   -0.04277   -0.02558   -0.00090
 23 Cu   -0.01767   -0.00006   -0.00731
 24 Cu   -0.05805    0.01255    0.01993
 25 Cu   -0.02211   -0.04651    0.04137
 26 Cu   -0.02121   -0.01486   -0.04166
 27 Cu   -0.01241   -0.02235    0.00306
 28 Cu   -0.00529    0.01386    0.00598
 29 Cu   -0.01561   -0.00433   -0.03170
 30 Cu   -0.01042   -0.01211    0.00336
 31 Cu    0.00651   -0.00216   -0.00881
 32 Cu   -0.01619    0.01245   -0.01421
 33 Cu   -0.00095   -0.00688    0.01544
 34 Cu   -0.01218   -0.02678   -0.00774
 35 Cu    0.00192    0.00450    0.05933
 36 Cu    0.10126   -0.03747   -0.01727
 37 Cu    0.03166    0.00335   -0.01320
 38 Cu    0.00287    0.02516   -0.02494
 39 Cu   -0.02669   -0.02056    0.00594
 40 Cu   -0.01605   -0.01049   -0.01271
 41 Cu   -0.00504    0.02712    0.02536
 42 Cu    0.01138   -0.01005   -0.00186
 43 Cu    0.00571   -0.02335   -0.00278
 44 Cu    0.04858    0.02862    0.01203
 45 Cu    0.01077    0.01626    0.02149
 46 Cu    0.01859    0.00090    0.01945
 47 Cu    0.03525    0.00994    0.00697
 48 Cu   -0.00614   -0.04179   -0.00890
 49 Cu   -0.01917    0.00378   -0.03964
 50 Cu   -0.00662    0.01785    0.00677
 51 Cu    0.01668    0.02369    0.00619
 52 Cu   -0.00887   -0.00279   -0.02040
 53 Cu    0.02315   -0.00145    0.01018
 54 Cl   -0.00335    0.03153   -0.05837
 55 Cl    0.04282    0.05588    0.00660
 56 Cl   -0.04054   -0.04113    0.01225
 57 Cl    0.04632   -0.04061    0.09379
 58 Cl    0.00860    0.00838    0.02399
 59 Cl   -0.00163    0.04195   -0.01037
 60 Cl    0.00852    0.00472   -0.00677
 61 Cl    0.09917    0.03577   -0.03611
 62 Cl    0.02742    0.03229   -0.01407
 63 Cl   -0.01833   -0.02445    0.02169
 64 Cl    0.00184   -0.02390   -0.01666
 65 Cl   -0.02278   -0.04300   -0.01405

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.786974    0.056021   10.210494    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.112594    2.283163   10.298979    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.176455    0.084652   10.123840    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.542259    2.340420   10.191047    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.842115    3.109360   12.293675    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.544818    0.835256   12.254354    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.482556    3.131177   12.234108    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.163901    0.816080   12.298483    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.493772    1.603209   14.391183    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.793515    3.872379   14.390251    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.879575    1.604118   14.416242    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.187989    3.875285   14.390736    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889357    0.083934   16.554079    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.190067    2.355657   16.550588    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.265731    0.090032   16.526471    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.571159    2.342242   16.538656    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.886337    3.099141   18.670923    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.604305    0.856576   18.701813    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.530646    3.077807   18.690378    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.211346    0.841692   18.751555    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.535930    1.598260   20.941690    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.819714    3.869692   20.781817    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.892914    1.591962   20.909744    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.227510    3.889115   20.718277    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.625604    2.736390    4.924464    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.869671    4.558880   10.200085    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.190699    5.392272   12.255939    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.794709    5.365833   12.264769    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123381    6.127113   14.405206    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.505824    6.139382   14.401436    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504997    4.617563   16.541697    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.880835    4.623084   16.526133    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204724    5.371508   18.651552    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.838934    5.362523   18.676852    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.145514    6.114719   20.906693    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.484575    6.124655   20.717730    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.598168    0.253257    6.928420    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.665986    2.407150    9.980674    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.049618    3.130167   12.207141    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.765127    0.877156   12.194730    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.119140    1.612979   14.368825    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.411647    3.856026   14.390594    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.493555    0.086291   16.554981    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.801718    2.348144   16.510314    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.112700    3.091421   18.643393    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810767    0.854581   18.676266    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.128838    1.582709   20.782767    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.453592    3.862620   20.756426    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.088417    4.662556   10.095333    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.403327    5.380758   12.233683    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.721171    6.143259   14.373196    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.117678    4.607410   16.519276    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.411126    5.361542   18.681863    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.765073    6.105133   20.705670    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.052316    2.184926   26.551497    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.405552    4.836602    4.878077    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.199390    3.097111   22.630006    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.871740    2.431413    8.218476    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.087080    5.833308    8.189907    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.577869   -0.463302   22.734695    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.022575    2.817590   22.714509    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.335460    2.457378    8.200277    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.108364    5.821308    8.350257    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.153069    0.006687   22.746451    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.071936    4.053235   25.793856    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.781283    0.571729    5.085285    ( 0.0000,  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 15:49:23 -4528.076028  -2.68
iter:   2 15:50:14 -4528.151317  -3.19  -2.61
iter:   3 15:51:03 -4527.959636c -3.78  -2.45
iter:   4 15:51:52 -4527.905873c -4.45  -2.92
iter:   5 15:52:48 -4527.831390c -4.27  -2.98
iter:   6 15:53:38 -4527.851663c -4.76  -2.99
iter:   7 15:54:30 -4527.840124c -4.78  -3.27
iter:   8 15:55:20 -4527.841362c -5.67  -3.53
iter:   9 15:56:10 -4527.838539c -5.90  -3.57
iter:  10 15:57:07 -4527.837647c -5.57  -3.62
iter:  11 15:58:02 -4527.859276c -5.42  -3.63
iter:  12 15:58:57 -4527.843856c -5.85  -3.42
iter:  13 15:59:46 -4527.842322c -5.81  -3.90
iter:  14 16:00:37 -4527.842239c -6.36  -4.15c
iter:  15 16:01:27 -4527.841745c -7.05  -4.27c
iter:  16 16:02:18 -4527.841453c -7.04  -4.46c
iter:  17 16:03:08 -4527.841347c -7.68c -4.57c

Converged after 17 iterations.

Dipole moment: (10.438182, -2.869313, 0.504213) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.391193
Potential:     -532.080126
External:        +0.000000
XC:            -4492.078358
Entropy (-ST):   -0.640440
Local:           -0.753836
--------------------------
Free energy:   -4528.161567
Extrapolated:  -4527.841347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61509    1.19767
  0   338      0.72501    0.66427
  0   339      0.77415    0.46653
  0   340      0.84149    0.26863

  1   337      0.38076    1.87914
  1   338      0.45030    1.77159
  1   339      0.47727    1.71110
  1   340      0.53067    1.55279


Fermi level: 0.65515

No gap

Forces in eV/Ang:
  0 Cu    0.01164   -0.00585    0.01685
  1 Cu   -0.00979    0.02025   -0.03236
  2 Cu    0.03048    0.05477   -0.00340
  3 Cu   -0.03100    0.00062    0.06837
  4 Cu    0.01347    0.03083   -0.05037
  5 Cu   -0.04573   -0.02028   -0.02939
  6 Cu    0.02272   -0.01949    0.01003
  7 Cu    0.02034   -0.02304   -0.01192
  8 Cu    0.00366   -0.02168    0.01289
  9 Cu    0.01286   -0.01939   -0.00263
 10 Cu   -0.03556   -0.00799    0.05481
 11 Cu    0.00473   -0.00189    0.00026
 12 Cu   -0.01067   -0.00041    0.02836
 13 Cu    0.02148   -0.00615    0.01668
 14 Cu   -0.00438   -0.00813   -0.00815
 15 Cu    0.00517    0.01932   -0.00644
 16 Cu   -0.01920   -0.02755    0.00825
 17 Cu   -0.02944    0.00631   -0.05877
 18 Cu   -0.01409    0.02784    0.00238
 19 Cu   -0.02816   -0.00833   -0.01300
 20 Cu   -0.01252    0.02754   -0.02023
 21 Cu    0.02469   -0.01432    0.02170
 22 Cu   -0.03878    0.01172   -0.01635
 23 Cu   -0.03747    0.01055    0.00374
 24 Cu   -0.03358    0.01633    0.01181
 25 Cu   -0.03944    0.02253   -0.01208
 26 Cu   -0.02285   -0.00200   -0.03059
 27 Cu   -0.01877   -0.02656   -0.01780
 28 Cu   -0.01457    0.02462    0.02617
 29 Cu   -0.01849   -0.00720    0.00553
 30 Cu   -0.02487   -0.00870   -0.00325
 31 Cu   -0.00839   -0.00067   -0.02828
 32 Cu   -0.00933    0.00495   -0.01479
 33 Cu    0.00832    0.00445   -0.00231
 34 Cu   -0.00574   -0.02160    0.00012
 35 Cu    0.01998   -0.01826    0.03852
 36 Cu    0.08447   -0.04956   -0.02263
 37 Cu    0.08117    0.00623    0.03345
 38 Cu    0.00875    0.01886   -0.02194
 39 Cu   -0.03778   -0.01241    0.00963
 40 Cu   -0.02193   -0.01990    0.00951
 41 Cu    0.00005    0.00906    0.01291
 42 Cu    0.02111   -0.00955   -0.01483
 43 Cu    0.00930   -0.01131   -0.00383
 44 Cu    0.04277    0.04126   -0.00375
 45 Cu    0.02167    0.00105   -0.00214
 46 Cu    0.00626   -0.00419   -0.02413
 47 Cu    0.01746   -0.00880    0.01404
 48 Cu    0.00161   -0.05175   -0.01428
 49 Cu   -0.02323    0.00982   -0.02210
 50 Cu    0.00871    0.03361   -0.00729
 51 Cu    0.00057    0.02674    0.00806
 52 Cu   -0.00347    0.00520   -0.01396
 53 Cu   -0.00200   -0.02311    0.04239
 54 Cl   -0.00292    0.02032   -0.06198
 55 Cl    0.02793   -0.00820    0.00952
 56 Cl   -0.03063   -0.00670    0.03901
 57 Cl    0.02043   -0.02256   -0.02745
 58 Cl   -0.01128   -0.00582    0.06067
 59 Cl   -0.00811    0.03167    0.02270
 60 Cl    0.01382    0.01783    0.00121
 61 Cl    0.06744    0.03668   -0.04295
 62 Cl    0.01515   -0.01582    0.06120
 63 Cl   -0.00288   -0.03230    0.01186
 64 Cl    0.00863   -0.03833   -0.00958
 65 Cl   -0.00389    0.02664   -0.04257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.801289    0.055091   10.217321    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.112000    2.294259   10.294198    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.182220    0.089041   10.127642    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.546373    2.338534   10.185521    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.838338    3.109816   12.293088    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.539362    0.832734   12.247506    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.484553    3.123303   12.235511    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.163018    0.816916   12.297591    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.491622    1.600112   14.393037    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.795149    3.866970   14.395129    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.875767    1.601652   14.420172    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.190927    3.876041   14.394932    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.884612    0.083059   16.555443    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.188053    2.351783   16.555607    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268736    0.094467   16.517567    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.571166    2.348319   16.536553    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.884952    3.098636   18.674908    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.603112    0.859716   18.699585    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.532168    3.081994   18.689552    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.208506    0.843367   18.754642    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.531145    1.603044   20.932749    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.817633    3.877561   20.789836    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.886229    1.587698   20.916525    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.224615    3.891405   20.713100    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.593170    2.742067    4.958521    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.868383    4.555252   10.200661    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.187648    5.383453   12.249542    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.792667    5.359066   12.266660    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121463    6.127809   14.405468    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.503008    6.136870   14.391611    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506372    4.616958   16.541827    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.886169    4.624659   16.528636    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202974    5.378544   18.648484    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.836599    5.362749   18.681568    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.146396    6.111444   20.897526    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.477536    6.126573   20.724724    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.648824    0.210407    6.937779    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.680815    2.397547    9.988586    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.051961    3.129895   12.205584    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.762111    0.869085   12.199250    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.117743    1.612411   14.363627    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.412422    3.861934   14.396526    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.494621    0.085981   16.556758    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.803215    2.345196   16.511809    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120971    3.096049   18.650829    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.814312    0.861365   18.679819    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.130747    1.588624   20.793963    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.461780    3.869551   20.762409    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.082128    4.645288   10.094155    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.397709    5.380696   12.225680    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.718521    6.143375   14.373281    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.120680    4.611478   16.523864    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.411316    5.364496   18.680230    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.767878    6.112446   20.706010    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.044216    2.172866   26.487888    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.409367    4.849327    4.925402    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.196215    3.103293   22.634029    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.826712    2.399899    8.209352    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.098983    5.820186    8.203035    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.585939   -0.427363   22.730154    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.048658    2.822623   22.709872    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.339437    2.463102    8.190098    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.109601    5.829695    8.352179    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.162135    0.005444   22.751102    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.045006    4.041917   25.738369    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.779809    0.574661    5.078275    ( 0.0000,  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 16:04:29 -4527.897529  -2.53
iter:   2 16:05:25 -4527.913935  -3.63  -2.84
iter:   3 16:06:20 -4527.858181c -4.63  -2.98
iter:   4 16:07:20 -4527.879411c -4.79  -3.05
iter:   5 16:08:11 -4527.847459c -4.54  -3.06
iter:   6 16:09:00 -4527.874111c -4.40  -3.03
iter:   7 16:09:48 -4527.849468c -5.29  -3.35
iter:   8 16:10:37 -4527.848945c -5.39  -3.53
iter:   9 16:11:31 -4527.855237c -5.06  -3.62
iter:  10 16:12:25 -4527.853243c -6.20  -3.85
iter:  11 16:13:17 -4527.853089c -5.38  -3.90
iter:  12 16:14:07 -4527.853223c -6.31  -4.14c
iter:  13 16:14:56 -4527.852185c -6.33  -4.20c
iter:  14 16:15:46 -4527.853153c -7.18  -4.35c
iter:  15 16:16:36 -4527.851149c -6.90  -4.48c
iter:  16 16:17:28 -4527.852226c -7.50c -4.44c

Converged after 16 iterations.

Dipole moment: (10.935583, -1.443936, 0.507667) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.348178
Potential:     -532.007579
External:        +0.000000
XC:            -4492.107501
Entropy (-ST):   -0.642182
Local:           -0.764233
--------------------------
Free energy:   -4528.173318
Extrapolated:  -4527.852226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61763    1.19251
  0   338      0.72646    0.66433
  0   339      0.77525    0.46787
  0   340      0.84300    0.26852

  1   337      0.38179    1.87964
  1   338      0.45187    1.77139
  1   339      0.47364    1.72349
  1   340      0.53421    1.54559


Fermi level: 0.65662

No gap

Forces in eV/Ang:
  0 Cu   -0.00575   -0.00178   -0.00393
  1 Cu    0.01307   -0.00950    0.04744
  2 Cu    0.02750    0.02008   -0.01836
  3 Cu   -0.03817   -0.00859    0.05382
  4 Cu    0.02598    0.01182   -0.02547
  5 Cu   -0.02007   -0.01895   -0.00079
  6 Cu    0.01378   -0.00705    0.01534
  7 Cu    0.00300   -0.01248    0.00204
  8 Cu   -0.00073   -0.00996    0.02272
  9 Cu    0.01278    0.00061   -0.01389
 10 Cu   -0.02904    0.00814    0.02739
 11 Cu   -0.01312   -0.02210   -0.01767
 12 Cu    0.00694   -0.00202    0.02461
 13 Cu    0.03128    0.00656    0.00655
 14 Cu   -0.01479   -0.02250    0.02264
 15 Cu    0.00040    0.00720    0.01320
 16 Cu   -0.00554   -0.01793   -0.00196
 17 Cu   -0.03645   -0.00497   -0.03029
 18 Cu   -0.00723    0.02324    0.00173
 19 Cu   -0.01327   -0.00791   -0.02931
 20 Cu    0.00727    0.00819    0.00508
 21 Cu    0.02928   -0.04277    0.00022
 22 Cu   -0.01285    0.03124   -0.01394
 23 Cu   -0.02739    0.02261   -0.00171
 24 Cu   -0.00352    0.03861    0.00290
 25 Cu   -0.04407    0.06527   -0.05313
 26 Cu   -0.01557    0.01036   -0.00306
 27 Cu   -0.02012   -0.00875   -0.02030
 28 Cu   -0.02173    0.01717    0.02704
 29 Cu   -0.00987   -0.00803    0.03720
 30 Cu   -0.02134   -0.00595   -0.00100
 31 Cu   -0.02058   -0.00167   -0.02579
 32 Cu    0.00071   -0.00677   -0.00239
 33 Cu    0.00650    0.01032   -0.00912
 34 Cu    0.00445    0.00495    0.01358
 35 Cu    0.03037   -0.02167   -0.00007
 36 Cu    0.01481   -0.05329    0.02959
 37 Cu    0.00836    0.00313   -0.01593
 38 Cu    0.00511   -0.00422   -0.00278
 39 Cu   -0.02782    0.00157   -0.00216
 40 Cu   -0.01147   -0.00977    0.02218
 41 Cu    0.00250   -0.01304   -0.01744
 42 Cu    0.01784   -0.00494   -0.00943
 43 Cu    0.01073    0.01111    0.00805
 44 Cu   -0.00006    0.03588   -0.00720
 45 Cu    0.01037   -0.00662   -0.01264
 46 Cu   -0.01305   -0.00863   -0.05094
 47 Cu   -0.01297   -0.02421    0.01736
 48 Cu    0.00810   -0.02672   -0.01849
 49 Cu   -0.01839    0.00828    0.00844
 50 Cu    0.01675    0.01863   -0.01914
 51 Cu   -0.01808    0.01274    0.00735
 52 Cu    0.01003    0.01128    0.00606
 53 Cu   -0.02793   -0.02280    0.04654
 54 Cl    0.00068   -0.00852   -0.03137
 55 Cl    0.01606   -0.04207    0.01190
 56 Cl   -0.01606    0.00000    0.03560
 57 Cl    0.13330   -0.00028   -0.06773
 58 Cl    0.00437    0.00610    0.02216
 59 Cl   -0.01363    0.02970    0.03178
 60 Cl   -0.00624    0.01612    0.00479
 61 Cl    0.04205    0.02984   -0.00534
 62 Cl    0.01619   -0.02945    0.05220
 63 Cl    0.00012   -0.02839   -0.00902
 64 Cl    0.00877    0.01353    0.00168
 65 Cl    0.00792    0.03395   -0.07107

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.791840    0.052103   10.226815    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.094472    2.292137   10.294248    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.172424    0.106855   10.132143    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.532640    2.340109   10.198331    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.833520    3.111797   12.291639    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.525002    0.831486   12.244392    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.481543    3.117413   12.235561    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.156621    0.809176   12.299825    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.488200    1.594854   14.394841    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.794686    3.860989   14.397213    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.869140    1.599050   14.431173    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.191785    3.876120   14.398910    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.881171    0.079917   16.562568    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.189821    2.348313   16.563852    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269067    0.093765   16.512860    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.570433    2.352051   16.536366    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.881685    3.094097   18.680515    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.598382    0.860556   18.688697    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.531994    3.084242   18.697996    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.203778    0.840249   18.757785    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.525949    1.607674   20.924888    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.817407    3.877936   20.808088    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.876724    1.584649   20.920456    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.218810    3.890606   20.718375    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.590985    2.744705    4.966299    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.864325    4.556803   10.198005    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.180607    5.381481   12.245474    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.786542    5.351218   12.265666    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.117454    6.128003   14.410521    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.499947    6.135415   14.389184    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504032    4.613541   16.546051    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.886603    4.623279   16.526641    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.199925    5.378470   18.645644    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.836300    5.360124   18.689174    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.146885    6.104349   20.900431    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.475839    6.125744   20.726622    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.655706    0.203187    6.936884    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.682230    2.408852    9.962262    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.044265    3.133453   12.195879    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.749256    0.870259   12.197013    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.112555    1.611146   14.360992    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.410121    3.864162   14.399638    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.496181    0.082714   16.556602    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.802720    2.341412   16.513610    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126985    3.103286   18.655979    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.817659    0.861850   18.679461    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.131253    1.589433   20.788925    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.466491    3.867631   20.770904    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.082330    4.640925   10.085112    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.391382    5.381297   12.219263    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.717659    6.147617   14.372229    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.119669    4.613818   16.527516    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.409586    5.363252   18.677926    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.768883    6.109167   20.709181    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.062060    2.191058   26.441372    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.422376    4.854940    4.948357    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.191270    3.095357   22.646663    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.935748    2.383540    8.231835    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.095248    5.828236    8.212646    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.569840   -0.421418   22.732721    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.038977    2.833509   22.718763    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.397219    2.484665    8.165572    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.133770    5.820388    8.362093    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.122447   -0.001874   22.740648    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.087274    4.059369   25.691214    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.771657    0.572697    5.067511    ( 0.0000,  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 16:18:52 -4527.951531  -2.47
iter:   2 16:19:51 -4528.181528  -3.41  -2.69
iter:   3 16:20:41 -4527.934093c -4.08  -2.64
iter:   4 16:21:30 -4527.895355c -4.42  -2.88
iter:   5 16:22:19 -4527.950018c -3.65  -2.94
iter:   6 16:23:09 -4527.920763c -4.93  -2.61
iter:   7 16:23:58 -4527.895769c -4.18  -2.66
iter:   8 16:24:46 -4527.873767c -5.07  -3.22
iter:   9 16:25:36 -4527.866021c -5.24  -3.44
iter:  10 16:26:25 -4527.881848c -4.83  -3.51
iter:  11 16:27:14 -4527.871406c -5.66  -3.54
iter:  12 16:28:14 -4527.870264c -5.50  -3.69
iter:  13 16:29:04 -4527.868488c -6.05  -3.73
iter:  14 16:29:52 -4527.868957c -6.35  -3.99
iter:  15 16:30:42 -4527.870754c -5.96  -4.08c
iter:  16 16:31:32 -4527.868155c -6.87  -4.18c
iter:  17 16:32:21 -4527.870246c -6.94  -4.33c
iter:  18 16:33:18 -4527.869085c -6.93  -4.43c
iter:  19 16:34:08 -4527.869978c -7.50c -4.58c

Converged after 19 iterations.

Dipole moment: (11.718951, -1.032174, 0.500055) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.293390
Potential:     -531.971629
External:        +0.000000
XC:            -4492.108876
Entropy (-ST):   -0.638194
Local:           -0.763766
--------------------------
Free energy:   -4528.189075
Extrapolated:  -4527.869978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.62049    1.18596
  0   338      0.72968    0.65671
  0   339      0.77727    0.46598
  0   340      0.84160    0.27534

  1   337      0.37989    1.88343
  1   338      0.45070    1.77675
  1   339      0.47852    1.71533
  1   340      0.53578    1.54533


Fermi level: 0.65812

No gap

Forces in eV/Ang:
  0 Cu    0.00227    0.00780   -0.01445
  1 Cu    0.06914   -0.00198   -0.04605
  2 Cu    0.03234   -0.01589   -0.02212
  3 Cu   -0.02724   -0.01006   -0.03274
  4 Cu    0.02967   -0.00820    0.02686
  5 Cu    0.01871   -0.01347    0.06118
  6 Cu   -0.01477    0.00476    0.00701
  7 Cu   -0.03489    0.02123    0.01644
  8 Cu   -0.01934    0.01606    0.02149
  9 Cu    0.00804    0.02098   -0.01553
 10 Cu   -0.01295    0.02468   -0.02957
 11 Cu   -0.02870   -0.04023   -0.03871
 12 Cu    0.01929   -0.00165    0.00098
 13 Cu    0.02273    0.00996   -0.00977
 14 Cu   -0.01876   -0.02425    0.02832
 15 Cu   -0.00933    0.00026    0.02209
 16 Cu    0.01892   -0.00030   -0.00984
 17 Cu   -0.03094   -0.02480    0.02575
 18 Cu    0.00534    0.01198   -0.00754
 19 Cu    0.00424   -0.00268   -0.02856
 20 Cu    0.01118   -0.00745    0.01382
 21 Cu    0.02659   -0.05016   -0.02340
 22 Cu    0.02680    0.02862   -0.00745
 23 Cu   -0.00080    0.02413   -0.01093
 24 Cu    0.00031    0.02961    0.00595
 25 Cu   -0.03970    0.02744   -0.00433
 26 Cu   -0.00845    0.00597    0.01371
 27 Cu   -0.02264    0.01210   -0.00436
 28 Cu   -0.02681   -0.00081    0.00897
 29 Cu    0.00171   -0.01636    0.03794
 30 Cu   -0.00192   -0.00305   -0.00871
 31 Cu   -0.02158   -0.00487   -0.01339
 32 Cu    0.00345   -0.01340    0.02748
 33 Cu   -0.00547    0.01141   -0.00598
 34 Cu    0.00041    0.03411    0.02256
 35 Cu    0.01561   -0.02255   -0.04450
 36 Cu    0.01080   -0.08040    0.02316
 37 Cu    0.04013   -0.01445    0.04733
 38 Cu   -0.00215   -0.02831    0.04760
 39 Cu   -0.00432    0.00730   -0.00228
 40 Cu    0.00495    0.00991    0.02146
 41 Cu    0.00309   -0.02067   -0.05131
 42 Cu    0.00728    0.00585    0.00291
 43 Cu    0.01494    0.03283    0.02235
 44 Cu   -0.04762    0.01062   -0.00555
 45 Cu   -0.01450   -0.00506   -0.01171
 46 Cu   -0.03206    0.00159   -0.03470
 47 Cu   -0.05101   -0.02544    0.02588
 48 Cu   -0.00379    0.00144   -0.01410
 49 Cu   -0.01819    0.00113    0.04273
 50 Cu    0.00703   -0.01814   -0.03287
 51 Cu   -0.03407   -0.00495   -0.00372
 52 Cu    0.03089    0.02189    0.03559
 53 Cu   -0.02290   -0.00240    0.01279
 54 Cl   -0.00365   -0.03577   -0.03714
 55 Cl    0.01627   -0.06707    0.00423
 56 Cl   -0.00623   -0.00680   -0.01834
 57 Cl   -0.02495    0.00378    0.02509
 58 Cl    0.03930    0.02648   -0.02573
 59 Cl   -0.00055    0.02712    0.05105
 60 Cl   -0.01041    0.00126   -0.01537
 61 Cl    0.06668    0.02651    0.04513
 62 Cl    0.01192    0.01416   -0.03498
 63 Cl    0.00142   -0.02846    0.00851
 64 Cl    0.01203   -0.00124    0.00114
 65 Cl   -0.00785    0.06302   -0.05265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.792936    0.050887   10.227822    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.095353    2.293662   10.298743    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.175512    0.108257   10.134959    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.530010    2.338272   10.194564    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.832731    3.112459   12.291691    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.523227    0.829839   12.248039    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.479379    3.115830   12.239315    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.153158    0.808050   12.301907    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.486155    1.594576   14.397955    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.796282    3.861345   14.395870    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.866884    1.599579   14.431340    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.189463    3.871902   14.396858    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.883484    0.080042   16.565734    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.194637    2.348865   16.565095    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269131    0.091760   16.515168    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.571720    2.353377   16.538381    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.882256    3.092598   18.680287    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594441    0.860077   18.688745    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.532800    3.084522   18.698720    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.203730    0.839256   18.754788    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.523450    1.607810   20.927737    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.817821    3.873477   20.808448    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.874844    1.586409   20.921460    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.215206    3.893194   20.715610    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.580649    2.746301    4.970000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.858841    4.559272   10.193487    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.176403    5.380259   12.246891    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.782053    5.349821   12.264130    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.114727    6.128226   14.413198    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.500180    6.133178   14.393291    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503440    4.613148   16.546497    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.885581    4.622239   16.524363    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200303    5.377565   18.647113    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.836092    5.361358   18.689415    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.143356    6.106683   20.900875    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.476666    6.124366   20.724591    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.686396    0.177870    6.939491    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.684834    2.406458    9.966423    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.042874    3.130286   12.197427    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.744906    0.868754   12.198538    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.111930    1.610863   14.363373    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.410253    3.862374   14.395990    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.499237    0.081512   16.555624    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.805368    2.343512   16.515643    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.124522    3.106919   18.655859    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.818392    0.861058   18.678706    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.126311    1.589265   20.785339    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.461181    3.863998   20.772219    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.081567    4.635499   10.082339    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.387896    5.380621   12.220067    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.718947    6.147401   14.369896    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.117163    4.613795   16.528477    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.412859    5.365260   18.679785    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.764017    6.107683   20.712331    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.053667    2.182768   26.410342    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.435583    4.856184    4.969175    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.189168    3.097841   22.647877    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.933521    2.383541    8.242964    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.110756    5.835245    8.213503    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.566365   -0.407390   22.737337    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.045799    2.839152   22.717630    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.411008    2.497389    8.168044    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.147479    5.824203    8.355492    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.121436   -0.002760   22.741110    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.081098    4.061609   25.680367    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.761298    0.573393    5.049274    ( 0.0000,  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 16:35:26 -4527.903731  -3.15
iter:   2 16:36:16 -4528.269989  -3.50  -2.85
iter:   3 16:37:07 -4527.923470  -3.95  -2.63
iter:   4 16:37:56 -4527.903510  -5.17  -3.15
iter:   5 16:38:46 -4527.871766c -5.06  -3.28
iter:   6 16:39:38 -4527.881989c -4.75  -3.33
iter:   7 16:40:30 -4527.890410c -5.69  -3.64
iter:   8 16:41:22 -4527.877881c -5.70  -3.58
iter:   9 16:42:19 -4527.883013c -5.67  -3.82
iter:  10 16:43:11 -4527.878043c -6.15  -3.95
iter:  11 16:44:01 -4527.880069c -6.47  -3.84
iter:  12 16:45:00 -4527.879610c -6.35  -4.25c
iter:  13 16:45:42 -4527.880227c -6.91  -4.34c
iter:  14 16:46:24 -4527.881510c -6.70  -4.50c
iter:  15 16:47:06 -4527.881111c -7.99c -4.54c

Converged after 15 iterations.

Dipole moment: (11.925904, -0.077907, 0.493679) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.309010
Potential:     -531.979802
External:        +0.000000
XC:            -4492.126455
Entropy (-ST):   -0.637459
Local:           -0.765134
--------------------------
Free energy:   -4528.199840
Extrapolated:  -4527.881111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.62086    1.18837
  0   338      0.73127    0.65357
  0   339      0.77815    0.46596
  0   340      0.84193    0.27663

  1   337      0.38067    1.88353
  1   338      0.45192    1.77606
  1   339      0.47606    1.72337
  1   340      0.53861    1.53839


Fermi level: 0.65899

No gap

Forces in eV/Ang:
  0 Cu    0.00429    0.01892   -0.00849
  1 Cu    0.04748   -0.00501   -0.02551
  2 Cu    0.01866   -0.03722   -0.02206
  3 Cu    0.02121   -0.01307    0.04743
  4 Cu    0.01763   -0.01236    0.00450
  5 Cu    0.01955   -0.00787    0.03975
  6 Cu   -0.00579    0.00982    0.00450
  7 Cu   -0.03022    0.02170    0.02075
  8 Cu   -0.00543    0.01099    0.01392
  9 Cu   -0.00422    0.01456   -0.00715
 10 Cu   -0.00930    0.01482   -0.01564
 11 Cu   -0.01528   -0.01947   -0.02163
 12 Cu    0.00822    0.00775   -0.01000
 13 Cu    0.00016    0.00629   -0.01374
 14 Cu   -0.01421   -0.01444    0.01941
 15 Cu   -0.00985   -0.00788    0.01574
 16 Cu    0.00822    0.00328   -0.00799
 17 Cu   -0.01250   -0.01542    0.02590
 18 Cu   -0.00056    0.00534   -0.00592
 19 Cu    0.00503    0.00478   -0.01099
 20 Cu    0.00737   -0.00838    0.00477
 21 Cu    0.00815   -0.02277   -0.02609
 22 Cu    0.02326    0.02012   -0.00675
 23 Cu    0.00707    0.01249   -0.00078
 24 Cu    0.01419    0.00321    0.00866
 25 Cu   -0.02554    0.03411   -0.00369
 26 Cu   -0.00180    0.00585    0.00164
 27 Cu   -0.01152    0.00769   -0.00121
 28 Cu   -0.01126   -0.00520   -0.00271
 29 Cu   -0.00566   -0.01184    0.02452
 30 Cu   -0.00159   -0.00172   -0.01020
 31 Cu   -0.01861   -0.00467   -0.00459
 32 Cu   -0.00563   -0.00966    0.01570
 33 Cu   -0.00054    0.00838   -0.00259
 34 Cu   -0.00184    0.02261    0.02674
 35 Cu    0.01846   -0.01189   -0.00551
 36 Cu    0.02034   -0.04024   -0.00744
 37 Cu    0.02075   -0.01302    0.04322
 38 Cu    0.00007   -0.02197    0.03503
 39 Cu    0.00747    0.00562   -0.00590
 40 Cu    0.00003    0.00350    0.02264
 41 Cu   -0.00813   -0.00690   -0.02596
 42 Cu    0.00075    0.00697    0.00675
 43 Cu    0.01002    0.02024    0.01245
 44 Cu   -0.02851   -0.00188   -0.00714
 45 Cu   -0.02617   -0.00240   -0.00430
 46 Cu   -0.01473   -0.00860   -0.01967
 47 Cu   -0.03263   -0.00605    0.01267
 48 Cu   -0.00869    0.01233    0.00383
 49 Cu   -0.02053   -0.00038    0.03103
 50 Cu   -0.00456   -0.01954   -0.01895
 51 Cu   -0.01268   -0.00171   -0.00790
 52 Cu    0.01402    0.00549    0.02495
 53 Cu   -0.00319    0.00095   -0.00587
 54 Cl   -0.00417    0.01809   -0.05799
 55 Cl    0.00433   -0.04023   -0.00143
 56 Cl   -0.00870   -0.01670   -0.01366
 57 Cl    0.04577   -0.00358   -0.02033
 58 Cl    0.02168    0.00168   -0.01678
 59 Cl   -0.01595    0.02846    0.00108
 60 Cl   -0.02107    0.00243   -0.01388
 61 Cl    0.03278    0.02842   -0.02655
 62 Cl    0.00990    0.00104   -0.00309
 63 Cl   -0.00764   -0.02627    0.02787
 64 Cl    0.00248   -0.01914    0.01590
 65 Cl   -0.01296    0.05581   -0.02173

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.794004    0.049701   10.228804    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.096213    2.295149   10.303127    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.178525    0.109624   10.137704    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.527445    2.336482   10.190890    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.831962    3.113104   12.291741    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.521497    0.828233   12.251595    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.477269    3.114287   12.242975    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.149780    0.806952   12.303937    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.484160    1.594306   14.400992    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.797838    3.861692   14.394561    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.864684    1.600094   14.431502    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.187199    3.867788   14.394857    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.885739    0.080163   16.568822    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199334    2.349404   16.566309    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269192    0.089806   16.517419    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.572976    2.354671   16.540345    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.882812    3.091135   18.680065    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.590597    0.859609   18.688791    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.533586    3.084794   18.699425    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.203684    0.838287   18.751865    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.521013    1.607943   20.930515    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.818225    3.869128   20.808798    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.873011    1.588125   20.922440    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.211692    3.895718   20.712913    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.570570    2.747857    4.973610    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.853493    4.561679   10.189080    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.172303    5.379068   12.248273    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.777676    5.348459   12.262633    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.112067    6.128443   14.415809    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.500407    6.130995   14.397297    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.502862    4.612765   16.546933    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.884584    4.621224   16.522141    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200672    5.376683   18.648545    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.835889    5.362561   18.689649    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.139915    6.108959   20.901308    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.477472    6.123021   20.722611    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.716327    0.153179    6.942032    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.687373    2.404123    9.970480    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.041518    3.127197   12.198938    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.740665    0.867286   12.200024    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.111320    1.610587   14.365694    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.410382    3.860629   14.392433    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502217    0.080340   16.554670    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.807951    2.345561   16.517626    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.122119    3.110463   18.655743    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.819107    0.860287   18.677969    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.121491    1.589101   20.781842    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.456002    3.860455   20.773501    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.080822    4.630207   10.079635    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.384497    5.379962   12.220850    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.720203    6.147189   14.367621    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.114718    4.613774   16.529413    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.416051    5.367218   18.681599    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.759272    6.106236   20.715403    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.045482    2.174682   26.380081    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.448464    4.857396    4.989478    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.187119    3.100264   22.649062    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.931349    2.383541    8.253818    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.125880    5.842079    8.214339    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.562976   -0.393710   22.741839    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.052453    2.844657   22.716525    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.424455    2.509798    8.170456    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.160849    5.827923    8.349055    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.120450   -0.003623   22.741561    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.075075    4.063794   25.669788    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.751196    0.574072    5.031488    ( 0.0000,  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 16:48:11 -4527.905641  -3.16
iter:   2 16:48:54 -4528.236893  -3.55  -2.87
iter:   3 16:49:36 -4527.918565c -4.01  -2.65
iter:   4 16:50:21 -4527.902082c -5.24  -3.19
iter:   5 16:51:03 -4527.874772c -5.09  -3.31
iter:   6 16:51:44 -4527.891468c -4.69  -3.33
iter:   7 16:52:26 -4527.894926c -5.82  -3.61
iter:   8 16:53:07 -4527.882542c -5.53  -3.59
iter:   9 16:53:57 -4527.885526c -5.54  -3.86
iter:  10 16:55:01 -4527.883569c -6.39  -4.04c
iter:  11 16:55:55 -4527.884640c -6.69  -4.00
iter:  12 16:56:49 -4527.884277c -5.99  -4.25c
iter:  13 16:57:47 -4527.884185c -7.15  -4.42c
iter:  14 16:58:42 -4527.885525c -7.44c -4.53c

Converged after 14 iterations.

Dipole moment: (12.124802, 0.912171, 0.490906) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.313675
Potential:     -531.979732
External:        +0.000000
XC:            -4492.136974
Entropy (-ST):   -0.636587
Local:           -0.764200
--------------------------
Free energy:   -4528.203818
Extrapolated:  -4527.885525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.62195    1.18967
  0   338      0.73338    0.65024
  0   339      0.77964    0.46545
  0   340      0.84282    0.27773

  1   337      0.38160    1.88398
  1   338      0.45345    1.77570
  1   339      0.47423    1.73085
  1   340      0.54186    1.53165


Fermi level: 0.66034

No gap

Forces in eV/Ang:
  0 Cu    0.00685    0.02852   -0.00154
  1 Cu    0.02134   -0.00648   -0.00007
  2 Cu    0.00733   -0.05476   -0.02173
  3 Cu    0.06632   -0.01686    0.12714
  4 Cu    0.00467   -0.01752   -0.01168
  5 Cu    0.01971   -0.00135    0.02345
  6 Cu    0.00221    0.01268    0.00279
  7 Cu   -0.02702    0.02264    0.02610
  8 Cu    0.00567    0.00648    0.00545
  9 Cu   -0.01633    0.00822   -0.00040
 10 Cu   -0.00472    0.00568   -0.00594
 11 Cu   -0.00258   -0.00054   -0.00677
 12 Cu   -0.00258    0.01599   -0.02527
 13 Cu   -0.02040    0.00234   -0.02153
 14 Cu   -0.00961   -0.00539    0.00625
 15 Cu   -0.01006   -0.01509    0.00395
 16 Cu   -0.00273    0.00647   -0.00676
 17 Cu    0.00504   -0.00549    0.02456
 18 Cu   -0.00488    0.00021   -0.00322
 19 Cu    0.00571    0.01180    0.00645
 20 Cu    0.00300   -0.00814   -0.00478
 21 Cu   -0.00773    0.00196   -0.02864
 22 Cu    0.02145    0.01244   -0.00686
 23 Cu    0.01392   -0.00117    0.00989
 24 Cu    0.02699   -0.02058    0.01353
 25 Cu   -0.00958    0.03865   -0.00119
 26 Cu    0.00418    0.00428   -0.00937
 27 Cu   -0.00191    0.00264    0.00249
 28 Cu    0.00246   -0.00878   -0.01466
 29 Cu   -0.01225   -0.00796    0.00914
 30 Cu   -0.00074   -0.00141   -0.01709
 31 Cu   -0.01412   -0.00465   -0.00152
 32 Cu   -0.01454   -0.00724    0.00497
 33 Cu    0.00313    0.00330    0.00208
 34 Cu   -0.00448    0.01048    0.02911
 35 Cu    0.02174   -0.00210    0.03101
 36 Cu    0.03762   -0.00703   -0.04512
 37 Cu    0.00418   -0.01092    0.03876
 38 Cu    0.00254   -0.01610    0.02392
 39 Cu    0.01640    0.00572   -0.00803
 40 Cu   -0.00446   -0.00233    0.02116
 41 Cu   -0.01830    0.00632   -0.00561
 42 Cu   -0.00549    0.00898    0.00591
 43 Cu    0.00427    0.00813   -0.00079
 44 Cu   -0.01059   -0.01375   -0.00889
 45 Cu   -0.03767    0.00173    0.00249
 46 Cu   -0.00009   -0.01543   -0.00628
 47 Cu   -0.01708    0.01179    0.00002
 48 Cu   -0.01433    0.02104    0.01842
 49 Cu   -0.02329   -0.00311    0.02128
 50 Cu   -0.01561   -0.02144   -0.00659
 51 Cu    0.00663    0.00203   -0.01677
 52 Cu   -0.00261   -0.01070    0.01528
 53 Cu    0.01520    0.00498   -0.02441
 54 Cl   -0.00455    0.05775   -0.07113
 55 Cl   -0.00510   -0.01989   -0.00352
 56 Cl   -0.00826   -0.02330   -0.01434
 57 Cl    0.09375   -0.00811   -0.07041
 58 Cl    0.00170   -0.02419   -0.00765
 59 Cl   -0.02453    0.02294   -0.04144
 60 Cl   -0.02683    0.00054   -0.01732
 61 Cl   -0.01224    0.03210   -0.09184
 62 Cl    0.00497   -0.00254    0.01762
 63 Cl   -0.01214   -0.02309    0.04242
 64 Cl    0.00098   -0.06649    0.03772
 65 Cl   -0.02179    0.05233    0.01899

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.794798    0.048733   10.232884    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.095456    2.296611   10.306293    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.182024    0.107799   10.135929    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.527542    2.332793   10.206242    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.829988    3.114523   12.294576    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.519496    0.824859   12.258796    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.474913    3.115117   12.245756    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.141296    0.808553   12.309243    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.480836    1.594752   14.401765    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.797597    3.862208   14.395016    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.859020    1.600628   14.431155    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.183824    3.863693   14.392278    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.884364    0.079852   16.567816    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199986    2.348360   16.562384    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267947    0.087604   16.516484    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.572677    2.354448   16.543973    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.883844    3.088284   18.679764    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587063    0.857307   18.693345    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.532456    3.085534   18.694412    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.201991    0.836553   18.748494    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.518661    1.607272   20.927847    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.818639    3.863739   20.802380    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.874055    1.588366   20.927771    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.211167    3.895917   20.708943    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.564032    2.752942    4.996837    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.847079    4.565386   10.190129    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.168125    5.378237   12.246705    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.772871    5.344926   12.261600    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.106673    6.127730   14.417245    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.496940    6.125801   14.398668    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.501934    4.612467   16.543738    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.883617    4.621207   16.522061    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.199962    5.376070   18.651676    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.835768    5.363535   18.690311    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.137080    6.110554   20.905418    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.477927    6.118506   20.728450    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.740738    0.129882    6.945259    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.694772    2.404545    9.972562    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.039404    3.123901   12.204787    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.736595    0.868054   12.196652    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.109457    1.610359   14.368320    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.408059    3.861935   14.392037    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502548    0.079523   16.552537    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.810524    2.347410   16.516930    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120102    3.111314   18.656212    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.816576    0.859073   18.674453    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.117367    1.588402   20.779355    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.453948    3.859098   20.776069    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.077569    4.625358   10.076265    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.376108    5.381485   12.223165    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.717470    6.145925   14.361352    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.113523    4.613179   16.531990    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.420129    5.368893   18.687324    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.758834    6.108748   20.719325    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.047351    2.180235   26.323103    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.457707    4.861137    5.015800    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.181471    3.101441   22.644638    ( 0.0000,  0.0000,  0.0000)
  57 Cl     4.972058    2.369466    8.266780    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.131072    5.845096    8.215954    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.554422   -0.377342   22.745141    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.047901    2.853473   22.714486    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.454594    2.523526    8.159801    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.168444    5.825664    8.348439    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.108892   -0.011623   22.749284    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.084702    4.071998   25.632862    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.746669    0.582433    5.025433    ( 0.0000,  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 17:00:02 -4527.925609  -2.85
iter:   2 17:00:51 -4528.356457  -3.38  -2.75
iter:   3 17:01:40 -4527.971958  -3.80  -2.61
iter:   4 17:02:28 -4527.933551  -4.63  -2.93
iter:   5 17:03:25 -4527.881242c -4.51  -3.10
iter:   6 17:04:18 -4527.935927c -4.21  -3.02
iter:   7 17:05:16 -4527.911041c -5.51  -3.28
iter:   8 17:06:11 -4527.885963c -4.82  -3.46
iter:   9 17:07:07 -4527.895117c -5.64  -3.57
iter:  10 17:07:54 -4527.906581c -5.67  -3.67
iter:  11 17:08:43 -4527.898265c -6.30  -3.66
iter:  12 17:09:32 -4527.892683c -6.03  -3.95
iter:  13 17:10:26 -4527.893986c -6.39  -4.16c
iter:  14 17:11:15 -4527.894143c -7.15  -4.31c
iter:  15 17:12:04 -4527.893765c -6.92  -4.41c
iter:  16 17:12:54 -4527.894631c -7.65c -4.52c

Converged after 16 iterations.

Dipole moment: (12.903438, 2.670828, 0.491207) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.652490
Potential:     -532.235026
External:        +0.000000
XC:            -4492.231032
Entropy (-ST):   -0.637084
Local:           -0.762521
--------------------------
Free energy:   -4528.213173
Extrapolated:  -4527.894631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61967    1.19404
  0   338      0.73103    0.65454
  0   339      0.77696    0.47017
  0   340      0.83848    0.28492

  1   337      0.38079    1.88337
  1   338      0.45250    1.77487
  1   339      0.47319    1.73010
  1   340      0.54380    1.51966


Fermi level: 0.65898

No gap

Forces in eV/Ang:
  0 Cu    0.01564    0.03045   -0.00992
  1 Cu    0.02766    0.00077   -0.03599
  2 Cu    0.00816   -0.03974   -0.00668
  3 Cu    0.02435   -0.00564    0.01546
  4 Cu    0.00419   -0.00961   -0.01727
  5 Cu    0.00547   -0.00907    0.00998
  6 Cu    0.00401    0.00316   -0.00096
  7 Cu   -0.00573    0.01760    0.01764
  8 Cu    0.01760   -0.00486   -0.00110
  9 Cu   -0.02316   -0.00035    0.00323
 10 Cu   -0.00346   -0.00185    0.01197
 11 Cu    0.00008    0.01683    0.00942
 12 Cu   -0.00638    0.01820   -0.01475
 13 Cu   -0.02637    0.00382   -0.00887
 14 Cu   -0.00946   -0.00103    0.01086
 15 Cu   -0.00827   -0.01789   -0.00274
 16 Cu   -0.01611    0.00845   -0.00094
 17 Cu    0.01730   -0.00211    0.01462
 18 Cu   -0.00796   -0.00638    0.00137
 19 Cu    0.00272    0.01650    0.02125
 20 Cu    0.00445   -0.01401    0.00119
 21 Cu   -0.02287    0.02408   -0.02210
 22 Cu    0.00343    0.00912   -0.02018
 23 Cu    0.01143   -0.00345    0.01618
 24 Cu    0.03083   -0.01434   -0.00561
 25 Cu   -0.00735    0.02135    0.00703
 26 Cu    0.00174    0.00536   -0.00872
 27 Cu    0.00380    0.00729    0.00535
 28 Cu    0.01111   -0.00446   -0.01283
 29 Cu   -0.01512    0.00659    0.00264
 30 Cu   -0.00538   -0.00152    0.00191
 31 Cu   -0.01189   -0.00699   -0.00101
 32 Cu   -0.00910   -0.00086   -0.01026
 33 Cu    0.00189    0.00551    0.00614
 34 Cu    0.00292   -0.00196    0.02796
 35 Cu    0.01381    0.00818    0.00978
 36 Cu    0.03775   -0.00792   -0.05633
 37 Cu    0.02957   -0.02286    0.04500
 38 Cu   -0.00431   -0.00204    0.01491
 39 Cu    0.01571   -0.00390   -0.00132
 40 Cu   -0.01155   -0.01085    0.02186
 41 Cu   -0.02112    0.00090    0.01104
 42 Cu   -0.00815    0.00593    0.00852
 43 Cu   -0.00904   -0.00487    0.00067
 44 Cu    0.00770   -0.01624   -0.01107
 45 Cu   -0.03158    0.00610    0.01579
 46 Cu    0.01439   -0.02886   -0.00306
 47 Cu   -0.00168    0.02139   -0.01342
 48 Cu   -0.01035    0.01839    0.02181
 49 Cu   -0.01581   -0.00794    0.00651
 50 Cu   -0.01642   -0.01391    0.01650
 51 Cu    0.01540    0.01201   -0.01763
 52 Cu   -0.02595   -0.02570   -0.00363
 53 Cu    0.00863    0.00587   -0.00022
 54 Cl   -0.00268   -0.03893   -0.05191
 55 Cl   -0.01328    0.01069   -0.01027
 56 Cl   -0.00634   -0.02623    0.00880
 57 Cl    0.03343   -0.00688   -0.05763
 58 Cl    0.00638   -0.01442   -0.00341
 59 Cl   -0.01547    0.02268   -0.01846
 60 Cl   -0.01887   -0.00616   -0.00215
 61 Cl    0.02405    0.01722    0.03446
 62 Cl    0.00195   -0.00426   -0.01433
 63 Cl   -0.00716   -0.01530   -0.00313
 64 Cl    0.00800   -0.01399    0.01856
 65 Cl   -0.02430    0.01125    0.02824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.799508    0.051930   10.237472    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.099265    2.302296   10.299890    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.187032    0.103501   10.135837    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.530569    2.326978   10.221877    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.830047    3.113424   12.294254    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.516176    0.818273   12.268274    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.471866    3.113790   12.249917    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.132414    0.812611   12.314899    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.479912    1.593657   14.404321    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.795181    3.862098   14.398026    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.852911    1.601266   14.432960    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.181898    3.861316   14.392784    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.883365    0.082527   16.566152    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199911    2.347914   16.559401    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.265974    0.085247   16.517643    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.571690    2.353869   16.545186    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.882812    3.086201   18.677294    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583760    0.854619   18.695539    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.531367    3.085698   18.693412    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.201307    0.837483   18.748133    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.515090    1.605811   20.933610    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.817502    3.861291   20.796991    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.872689    1.589567   20.924811    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.208666    3.896869   20.705972    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.559286    2.757803    5.004887    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.837477    4.571965   10.189713    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.162253    5.375811   12.243502    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.766540    5.340773   12.262193    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.102789    6.127740   14.416546    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.491440    6.120984   14.401833    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.501013    4.611989   16.544942    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.882025    4.620211   16.520481    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196433    5.376011   18.653580    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.835089    5.366518   18.694082    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.134052    6.112323   20.912860    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.478062    6.114923   20.736712    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.779116    0.096508    6.937658    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.706787    2.400389    9.986450    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.036623    3.119630   12.213758    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.733020    0.865780   12.196459    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.106003    1.608921   14.374303    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.404169    3.864177   14.391392    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504334    0.080266   16.551618    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.813073    2.349181   16.518746    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120248    3.114001   18.653553    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810877    0.860739   18.674939    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.113018    1.585256   20.772469    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.450810    3.861457   20.773586    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.070794    4.619493   10.075856    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.364081    5.380728   12.224652    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.713639    6.142792   14.357258    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.114619    4.617214   16.531714    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.420908    5.369433   18.690772    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.756123    6.112487   20.723341    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.044753    2.174039   26.263098    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.467822    4.866008    5.042003    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.179485    3.094258   22.640218    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.005500    2.357404    8.266059    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.145792    5.849780    8.218746    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.545091   -0.353867   22.748224    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.045945    2.858056   22.709911    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.487829    2.543560    8.162892    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.179272    5.827015    8.347227    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.097860   -0.022431   22.755928    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.087536    4.075241   25.609088    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.737952    0.588757    5.009009    ( 0.0000,  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 17:14:12 -4527.948294  -2.83
iter:   2 17:15:00 -4527.892432  -3.89  -2.95
iter:   3 17:15:54 -4527.919301c -4.77  -2.96
iter:   4 17:16:48 -4527.903306c -4.84  -3.15
iter:   5 17:17:38 -4527.921149c -4.81  -3.11
iter:   6 17:18:27 -4527.905148c -4.78  -3.27
iter:   7 17:19:15 -4527.894014c -4.89  -3.56
iter:   8 17:20:05 -4527.905245c -5.76  -3.60
iter:   9 17:20:54 -4527.903055c -6.26  -3.86
iter:  10 17:21:43 -4527.900319c -5.60  -3.96
iter:  11 17:22:32 -4527.902452c -6.68  -3.95
iter:  12 17:23:21 -4527.901803c -6.92  -4.26c
iter:  13 17:24:10 -4527.902305c -6.91  -4.33c
iter:  14 17:24:59 -4527.902172c -7.44c -4.41c

Converged after 14 iterations.

Dipole moment: (13.763314, 4.881364, 0.486308) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +498.022695
Potential:     -532.511565
External:        +0.000000
XC:            -4492.335976
Entropy (-ST):   -0.637132
Local:           -0.758760
--------------------------
Free energy:   -4528.220738
Extrapolated:  -4527.902172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.62044    1.19847
  0   338      0.73175    0.65883
  0   339      0.77829    0.47148
  0   340      0.83682    0.29321

  1   337      0.38192    1.88400
  1   338      0.45411    1.77503
  1   339      0.47377    1.73269
  1   340      0.54951    1.50485


Fermi level: 0.66067

No gap

Forces in eV/Ang:
  0 Cu    0.02293    0.02070   -0.02215
  1 Cu    0.04233    0.00560   -0.05676
  2 Cu    0.01830   -0.02622    0.01634
  3 Cu    0.01413    0.01509   -0.02997
  4 Cu    0.00144    0.00468   -0.01313
  5 Cu   -0.00149    0.00055   -0.01698
  6 Cu    0.00407   -0.00379   -0.01150
  7 Cu    0.02098    0.01762   -0.00834
  8 Cu    0.01330   -0.00729   -0.01024
  9 Cu   -0.02376   -0.00251    0.00583
 10 Cu    0.00828   -0.00369    0.01457
 11 Cu   -0.00444    0.02204    0.00942
 12 Cu   -0.00725    0.00247    0.00352
 13 Cu   -0.02463    0.00479    0.00712
 14 Cu   -0.00802    0.00451    0.01612
 15 Cu   -0.00913   -0.01404   -0.00145
 16 Cu   -0.01626    0.01253    0.00332
 17 Cu    0.02456    0.00017    0.00072
 18 Cu   -0.01150   -0.00257    0.00174
 19 Cu   -0.00236    0.00933    0.02624
 20 Cu    0.00907   -0.00386   -0.00954
 21 Cu   -0.01887    0.02301   -0.00966
 22 Cu   -0.00998    0.00773   -0.01944
 23 Cu    0.01083    0.00056    0.00941
 24 Cu    0.03448   -0.00527    0.00050
 25 Cu   -0.00106   -0.00962    0.01364
 26 Cu    0.00123   -0.00192    0.00468
 27 Cu    0.00865    0.01738    0.00104
 28 Cu    0.00847    0.00388   -0.00503
 29 Cu   -0.00636    0.01839   -0.00373
 30 Cu   -0.00146    0.00396    0.01532
 31 Cu   -0.00651   -0.00376    0.00959
 32 Cu    0.00239    0.00816   -0.00771
 33 Cu    0.00044    0.00150   -0.00599
 34 Cu    0.00745   -0.01153    0.01737
 35 Cu   -0.00772    0.01553   -0.03158
 36 Cu   -0.00522    0.00655   -0.00484
 37 Cu   -0.00191   -0.02690    0.01032
 38 Cu   -0.00180    0.00908   -0.00070
 39 Cu    0.01396   -0.01411    0.00144
 40 Cu   -0.01131   -0.01565    0.01112
 41 Cu   -0.01113   -0.01694    0.01941
 42 Cu   -0.01950    0.00196    0.01529
 43 Cu   -0.02490   -0.00908    0.00249
 44 Cu    0.00517   -0.02484   -0.00748
 45 Cu   -0.01282   -0.00244    0.01571
 46 Cu    0.02907   -0.01095    0.01392
 47 Cu    0.00074    0.01131   -0.00509
 48 Cu   -0.00049    0.01478    0.02500
 49 Cu    0.01363   -0.00634   -0.00534
 50 Cu   -0.01110   -0.00462    0.03297
 51 Cu    0.00413    0.00632   -0.00678
 52 Cu   -0.03677   -0.01904   -0.02026
 53 Cu    0.01506   -0.00841   -0.00662
 54 Cl   -0.00185   -0.05914    0.00121
 55 Cl   -0.01432    0.01553   -0.01316
 56 Cl   -0.01199   -0.01270   -0.00019
 57 Cl    0.03455    0.01106    0.01243
 58 Cl    0.01273   -0.01280   -0.00845
 59 Cl   -0.00997    0.01827   -0.00564
 60 Cl   -0.01397   -0.01247    0.01639
 61 Cl    0.02874    0.02080    0.02577
 62 Cl   -0.00727   -0.01012   -0.04868
 63 Cl   -0.01242   -0.01804   -0.01265
 64 Cl    0.00291    0.05366    0.01637
 65 Cl   -0.00057   -0.01958   -0.00040

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.799864    0.058122   10.236672    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.103668    2.303668   10.289295    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.188174    0.098685   10.137912    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.532249    2.327056   10.227327    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.830532    3.112160   12.291229    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.514593    0.816578   12.271464    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.469079    3.114996   12.248820    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.130140    0.817439   12.317878    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.481686    1.592867   14.405572    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.789885    3.862066   14.399146    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.851461    1.601870   14.436531    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.179711    3.862855   14.394082    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.883344    0.083571   16.565704    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196710    2.348263   16.559779    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.263804    0.083295   16.522107    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.569178    2.351097   16.545586    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.880685    3.086598   18.676631    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585462    0.853106   18.695003    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.529596    3.083919   18.696121    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.200735    0.837977   18.752397    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.514491    1.602961   20.934462    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.815704    3.862579   20.794617    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.871027    1.591869   20.918956    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.208679    3.897699   20.707759    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.565337    2.755155    4.989525    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.834466    4.576041   10.188499    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.159454    5.376501   12.243561    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.764717    5.343170   12.263613    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.103387    6.127594   14.415481    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.488171    6.121994   14.405383    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500554    4.610046   16.548108    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.878672    4.618298   16.520052    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.194325    5.374718   18.652308    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.835248    5.366906   18.694662    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.133848    6.111306   20.920996    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.478357    6.115707   20.734314    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.789076    0.095646    6.925890    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.710863    2.397349    9.990290    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.032674    3.119091   12.215714    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.733398    0.865455   12.197688    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.103102    1.606988   14.379655    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.399650    3.862071   14.391063    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502944    0.081214   16.554874    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.811279    2.348460   16.521341    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119948    3.110820   18.650644    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806136    0.859225   18.677575    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.112854    1.581265   20.769145    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.446515    3.862592   20.773229    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.068599    4.624784   10.079318    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.361121    5.378917   12.225940    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.710703    6.140044   14.360731    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.115167    4.619421   16.528519    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.415394    5.364723   18.690350    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.756846    6.110097   20.722012    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.042773    2.169676   26.263831    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.478472    4.863278    5.027466    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.173167    3.080902   22.638599    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.043416    2.367140    8.267356    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.154749    5.858486    8.216821    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.538199   -0.351861   22.749219    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.034511    2.853502   22.709291    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.509816    2.563523    8.164056    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.189497    5.828481    8.341759    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.083505   -0.032263   22.753446    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.099661    4.079498   25.634810    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.733188    0.587052    4.995862    ( 0.0000,  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 17:26:16 -4527.989569  -3.18
iter:   2 17:27:05 -4528.070727  -3.64  -2.87
iter:   3 17:27:54 -4527.922547c -4.46  -2.55
iter:   4 17:28:43 -4527.914274c -4.66  -3.14
iter:   5 17:29:33 -4527.907922c -5.40  -3.33
iter:   6 17:30:24 -4527.905988c -4.83  -3.50
iter:   7 17:31:12 -4527.907648c -5.61  -3.59
iter:   8 17:32:01 -4527.909886c -5.33  -3.77
iter:   9 17:32:50 -4527.909674c -6.23  -4.06c
iter:  10 17:33:38 -4527.908586c -6.60  -4.08c
iter:  11 17:34:27 -4527.908789c -7.09  -4.35c
iter:  12 17:35:16 -4527.908108c -6.79  -4.28c
iter:  13 17:36:01 -4527.908163c -7.19  -4.52c
iter:  14 17:36:42 -4527.907601c -7.71c -4.68c

Converged after 14 iterations.

Dipole moment: (13.887966, 5.624439, 0.488735) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.979995
Potential:     -532.496719
External:        +0.000000
XC:            -4492.311165
Entropy (-ST):   -0.637477
Local:           -0.760974
--------------------------
Free energy:   -4528.226340
Extrapolated:  -4527.907601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.62019    1.20181
  0   338      0.73143    0.66223
  0   339      0.77817    0.47349
  0   340      0.83479    0.29945

  1   337      0.38353    1.88271
  1   338      0.45409    1.77594
  1   339      0.47515    1.73051
  1   340      0.55199    1.49721


Fermi level: 0.66111

No gap

Forces in eV/Ang:
  0 Cu    0.02788    0.00818   -0.01621
  1 Cu    0.02722    0.01293   -0.03854
  2 Cu    0.02244   -0.00847    0.01158
  3 Cu    0.00238    0.01381   -0.03670
  4 Cu    0.00258    0.01087   -0.00448
  5 Cu   -0.00498    0.00978   -0.01601
  6 Cu    0.00430   -0.00616   -0.00878
  7 Cu    0.02570    0.01101   -0.03327
  8 Cu   -0.00421   -0.00251   -0.01050
  9 Cu   -0.01145   -0.00061    0.00332
 10 Cu    0.00788   -0.00322   -0.00291
 11 Cu   -0.00737    0.00945    0.00138
 12 Cu   -0.01021   -0.00824    0.01015
 13 Cu   -0.01255    0.00230    0.01003
 14 Cu   -0.00791    0.00561    0.00758
 15 Cu   -0.00862   -0.00426   -0.00159
 16 Cu   -0.01064    0.01063    0.00773
 17 Cu    0.00849    0.00206   -0.00596
 18 Cu   -0.01261    0.00377   -0.00759
 19 Cu   -0.00720   -0.00022    0.01116
 20 Cu    0.00889    0.01014   -0.00348
 21 Cu   -0.00868    0.00675   -0.00101
 22 Cu   -0.00719    0.00224   -0.00902
 23 Cu    0.00340   -0.00881    0.01013
 24 Cu    0.02770    0.01310    0.01038
 25 Cu    0.00312   -0.01246    0.00157
 26 Cu   -0.00053   -0.01074    0.01403
 27 Cu    0.00355    0.01359   -0.00367
 28 Cu   -0.00733    0.00940   -0.00143
 29 Cu   -0.00004    0.01163   -0.01042
 30 Cu   -0.00402    0.01156    0.00841
 31 Cu   -0.00068   -0.00030    0.01263
 32 Cu    0.00117    0.00745    0.00413
 33 Cu   -0.00101   -0.00436   -0.00973
 34 Cu   -0.00025   -0.00766    0.01337
 35 Cu   -0.00478    0.00713   -0.01952
 36 Cu   -0.01948   -0.01330    0.03218
 37 Cu    0.03624   -0.02068    0.03051
 38 Cu    0.00504    0.00798    0.00353
 39 Cu    0.00475   -0.01953    0.00309
 40 Cu   -0.00777   -0.01266   -0.00437
 41 Cu   -0.00102   -0.02073    0.01051
 42 Cu   -0.02116   -0.00015    0.00886
 43 Cu   -0.02501   -0.00475   -0.00059
 44 Cu   -0.00567   -0.01778    0.00052
 45 Cu    0.00325   -0.00572    0.00649
 46 Cu    0.02021    0.00478    0.01364
 47 Cu    0.00292   -0.00225   -0.00043
 48 Cu   -0.00205   -0.00402    0.01315
 49 Cu    0.01750    0.00434   -0.00489
 50 Cu   -0.00756    0.00228    0.02105
 51 Cu   -0.01063   -0.00752    0.00324
 52 Cu   -0.01949    0.00319   -0.01210
 53 Cu    0.00513   -0.00605   -0.00372
 54 Cl   -0.00303   -0.03981   -0.01915
 55 Cl   -0.01159    0.01486   -0.00878
 56 Cl   -0.01833    0.00500    0.00294
 57 Cl   -0.01472   -0.00499    0.00882
 58 Cl    0.02091    0.01059   -0.00349
 59 Cl   -0.01387    0.00552   -0.00387
 60 Cl    0.00309   -0.00159    0.02149
 61 Cl    0.03655    0.01511    0.03393
 62 Cl   -0.00539   -0.01216   -0.02324
 63 Cl   -0.01202   -0.02006   -0.00844
 64 Cl    0.00279    0.06399    0.00331
 65 Cl    0.01494   -0.02562   -0.03398

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.805839    0.066512   10.236671    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.111850    2.307720   10.274346    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.194073    0.090497   10.142429    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.535143    2.326294   10.233239    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.829567    3.111821   12.287313    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.509551    0.814371   12.275552    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.464654    3.115074   12.247573    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.126205    0.825304   12.320940    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.481418    1.590993   14.407061    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.781056    3.860918   14.401237    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.847213    1.601839   14.442595    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.174210    3.864131   14.395554    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.880676    0.083350   16.567945    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.190965    2.348182   16.562170    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.259653    0.080890   16.528563    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.564204    2.347690   16.548918    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.876304    3.087553   18.678810    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586675    0.851620   18.695879    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.525483    3.082195   18.697902    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.197375    0.837726   18.759067    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.513001    1.601479   20.932097    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.811461    3.864057   20.792583    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.866648    1.596389   20.915329    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.207757    3.898947   20.710099    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.566690    2.754637    4.989722    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.828908    4.580167   10.186015    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.152874    5.374261   12.244953    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.760056    5.345674   12.264984    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.100471    6.127618   14.415568    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.482069    6.122516   14.408953    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.498835    4.608057   16.552775    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.873923    4.615545   16.521646    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.191155    5.374666   18.651689    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.834872    5.366799   18.695525    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.132343    6.109633   20.934343    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.477555    6.115939   20.731007    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.826548    0.067373    6.915057    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.727247    2.388839    9.999931    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.027089    3.116927   12.219864    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.731459    0.861462   12.199578    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.096901    1.602351   14.387227    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.392118    3.856581   14.392695    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.498442    0.081632   16.560054    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.806476    2.347097   16.525535    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.118102    3.105465   18.649885    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.799886    0.856295   18.681212    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.113304    1.577794   20.768127    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.440773    3.864388   20.775717    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.064766    4.626332   10.084623    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.355631    5.377013   12.227489    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.704444    6.135952   14.366148    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.113540    4.620949   16.526864    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.406874    5.359709   18.690728    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.758110    6.107984   20.721889    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.035650    2.165040   26.204197    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.500414    4.865496    5.040979    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.161265    3.068445   22.638276    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.105620    2.365299    8.277832    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.180074    5.872258    8.218054    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.519949   -0.331086   22.750353    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.027636    2.854110   22.710027    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.560026    2.603271    8.161701    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.209295    5.827445    8.330802    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.054046   -0.046814   22.749752    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.116582    4.093149   25.633798    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.720890    0.584665    4.963175    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:37:47 -4528.323510  -2.66
iter:   2 17:38:27 -4528.875801  -2.93  -2.52
iter:   3 17:39:08 -4528.072798  -3.62  -2.20
iter:   4 17:39:49 -4528.005764  -4.10  -2.77
iter:   5 17:40:34 -4527.913507c -4.39  -2.95
iter:   6 17:41:17 -4527.899960c -4.51  -3.29
iter:   7 17:41:58 -4527.898509c -5.26  -2.97
iter:   8 17:42:38 -4527.979829c -4.46  -3.19
iter:   9 17:43:19 -4527.926265c -5.30  -3.18
iter:  10 17:43:59 -4527.901021c -5.24  -3.55
iter:  11 17:44:41 -4527.928837c -5.25  -3.40
iter:  12 17:45:26 -4527.914484c -5.74  -3.55
iter:  13 17:46:19 -4527.915296c -6.23  -3.83
iter:  14 17:47:13 -4527.912813c -6.67  -4.07c
iter:  15 17:48:07 -4527.913165c -7.20  -4.23c
iter:  16 17:49:00 -4527.913136c -7.69c -4.34c

Converged after 16 iterations.

Dipole moment: (14.329971, 7.831043, 0.490493) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.837423
Potential:     -532.385520
External:        +0.000000
XC:            -4492.290219
Entropy (-ST):   -0.635610
Local:           -0.757015
--------------------------
Free energy:   -4528.230941
Extrapolated:  -4527.913136

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61982    1.20500
  0   338      0.73192    0.66136
  0   339      0.77794    0.47539
  0   340      0.83139    0.30899

  1   337      0.38353    1.88304
  1   338      0.45254    1.77960
  1   339      0.47298    1.73621
  1   340      0.55823    1.47452


Fermi level: 0.66141

No gap

Forces in eV/Ang:
  0 Cu    0.03253   -0.00329   -0.00452
  1 Cu   -0.00207    0.02421    0.00452
  2 Cu    0.01635   -0.00659   -0.00762
  3 Cu    0.00245    0.00746   -0.03689
  4 Cu    0.00900    0.00788    0.00824
  5 Cu    0.00485    0.02047   -0.01860
  6 Cu    0.00941   -0.00595   -0.00074
  7 Cu    0.02776   -0.00345   -0.05024
  8 Cu   -0.02510    0.00562   -0.00628
  9 Cu    0.00558    0.00443    0.00091
 10 Cu    0.01108   -0.00322   -0.02755
 11 Cu   -0.00367   -0.00785    0.00221
 12 Cu   -0.01086   -0.01604    0.00945
 13 Cu   -0.00017   -0.00042    0.00743
 14 Cu   -0.00812    0.00585   -0.00472
 15 Cu   -0.00634    0.00509   -0.00579
 16 Cu   -0.00076    0.00916    0.01077
 17 Cu   -0.01132    0.00375   -0.01361
 18 Cu   -0.01079    0.00931   -0.01157
 19 Cu   -0.00742   -0.00827   -0.00420
 20 Cu    0.00850    0.01980    0.00447
 21 Cu    0.00733   -0.00780    0.00185
 22 Cu    0.00576   -0.00979    0.00769
 23 Cu   -0.00606   -0.01513    0.00603
 24 Cu    0.03069    0.02761    0.00414
 25 Cu    0.02051   -0.00499   -0.02244
 26 Cu    0.00490   -0.01421    0.02478
 27 Cu    0.00412    0.01035   -0.00687
 28 Cu   -0.01803    0.00980    0.00090
 29 Cu    0.00784    0.00310   -0.01088
 30 Cu   -0.01134    0.01787   -0.00337
 31 Cu    0.00426    0.00477    0.01500
 32 Cu   -0.00172   -0.00121    0.01508
 33 Cu   -0.00504   -0.01369   -0.00401
 34 Cu   -0.01054    0.00093    0.00066
 35 Cu    0.00139    0.00079   -0.00788
 36 Cu   -0.00741    0.01326   -0.00448
 37 Cu    0.05719   -0.00926    0.05377
 38 Cu    0.01590    0.01120    0.01188
 39 Cu    0.00004   -0.01844    0.01010
 40 Cu   -0.00088   -0.00311   -0.02156
 41 Cu    0.01135   -0.01200   -0.00105
 42 Cu   -0.02044   -0.00250    0.00008
 43 Cu   -0.02202   -0.00038   -0.00566
 44 Cu   -0.01956   -0.00268    0.00987
 45 Cu    0.02041   -0.00389    0.00102
 46 Cu    0.00368    0.01494    0.00907
 47 Cu    0.00504   -0.01350    0.00055
 48 Cu   -0.00223   -0.01657   -0.00297
 49 Cu    0.02063    0.01335    0.00224
 50 Cu   -0.00253    0.00674    0.01286
 51 Cu   -0.02528   -0.02487    0.01028
 52 Cu    0.00541    0.02455    0.00292
 53 Cu   -0.00946   -0.00385   -0.00013
 54 Cl   -0.00273   -0.05279   -0.02512
 55 Cl   -0.01855   -0.02502   -0.01409
 56 Cl   -0.01513    0.02179   -0.00407
 57 Cl   -0.06510   -0.01017   -0.04343
 58 Cl    0.00569    0.01157   -0.00195
 59 Cl   -0.02109   -0.00647   -0.00692
 60 Cl    0.00462    0.00629    0.01612
 61 Cl    0.03533    0.00738    0.02543
 62 Cl    0.00536   -0.02202    0.02012
 63 Cl   -0.00041   -0.02475   -0.01281
 64 Cl    0.00124    0.02033    0.01930
 65 Cl    0.00424   -0.01120    0.01683

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.813725    0.071526   10.233565    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.121254    2.312766   10.263065    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.201657    0.083062   10.142384    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.541620    2.327983   10.232354    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.833139    3.112772   12.283732    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.511905    0.816011   12.274242    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.466497    3.115774   12.244922    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.131722    0.830745   12.313488    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.481110    1.591628   14.404673    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.778140    3.862030   14.402111    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.848788    1.601855   14.439729    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.172645    3.865339   14.395257    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.878565    0.082229   16.567109    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.187396    2.348918   16.560997    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.256628    0.080888   16.531285    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.561605    2.345561   16.548470    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.874688    3.090138   18.678816    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587907    0.851385   18.694855    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.522116    3.082798   18.695541    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.195979    0.837479   18.759833    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.515482    1.601469   20.927797    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.810159    3.864392   20.789493    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.867680    1.598055   20.910030    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.208899    3.897605   20.712647    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.575093    2.753941    4.990606    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.829882    4.581717   10.184416    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.154239    5.372614   12.247671    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.761621    5.349748   12.264665    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.099269    6.129432   14.413180    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.480821    6.123999   14.408798    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.497346    4.610230   16.553608    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.872761    4.615631   16.524361    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.190402    5.374986   18.653492    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.834544    5.365675   18.693639    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.132357    6.108977   20.938624    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.477572    6.116526   20.727985    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.829818    0.069228    6.916048    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.737167    2.382243   10.014474    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.030297    3.117938   12.224930    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.735336    0.857730   12.201252    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.095552    1.599631   14.388596    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.391467    3.852891   14.394277    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.493447    0.082353   16.561219    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.801323    2.346809   16.525258    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.115406    3.100938   18.648846    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.798457    0.854494   18.681901    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.115860    1.578227   20.769335    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.440522    3.864519   20.775000    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.063249    4.626694   10.090013    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.358473    5.377832   12.229296    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.702131    6.134724   14.370124    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.111789    4.619390   16.526419    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.403199    5.359667   18.690258    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.758879    6.106726   20.720262    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.029047    2.156455   26.205570    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.497703    4.863449    5.029220    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.156648    3.069582   22.636397    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.092246    2.367708    8.261011    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.186872    5.872354    8.217641    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.516422   -0.328166   22.746520    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.023315    2.852005   22.711659    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.558327    2.608538    8.168821    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.206833    5.827442    8.328773    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.060520   -0.052814   22.750864    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.110765    4.089933   25.658897    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.722488    0.583895    4.964923    ( 0.0000,  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 17:50:21 -4527.910806  -3.28
iter:   2 17:51:15 -4527.972923  -4.44  -3.20
iter:   3 17:52:09 -4527.916938c -5.01  -3.10
iter:   4 17:53:07 -4527.929923c -4.66  -3.35
iter:   5 17:53:58 -4527.909694c -4.63  -3.26
iter:   6 17:54:48 -4527.920253c -5.54  -3.54
iter:   7 17:55:40 -4527.915426c -6.06  -3.73
iter:   8 17:56:35 -4527.913712c -5.18  -3.87
iter:   9 17:57:24 -4527.916044c -6.18  -3.99
iter:  10 17:58:12 -4527.914533c -5.90  -4.13c
iter:  11 17:59:01 -4527.915032c -6.28  -4.30c
iter:  12 17:59:54 -4527.914727c -6.66  -4.46c
iter:  13 18:00:48 -4527.915167c -7.27  -4.44c
iter:  14 18:01:40 -4527.915666c -7.40  -4.64c
iter:  15 18:02:38 -4527.915160c -7.65c -4.71c

Converged after 15 iterations.

Dipole moment: (14.427270, 8.334988, 0.499189) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.733659
Potential:     -532.299801
External:        +0.000000
XC:            -4492.268245
Entropy (-ST):   -0.637352
Local:           -0.762098
--------------------------
Free energy:   -4528.233836
Extrapolated:  -4527.915160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61813    1.20683
  0   338      0.73026    0.66293
  0   339      0.77680    0.47479
  0   340      0.82911    0.31152

  1   337      0.38310    1.88206
  1   338      0.45118    1.77969
  1   339      0.47273    1.73377
  1   340      0.55704    1.47407


Fermi level: 0.66010

No gap

Forces in eV/Ang:
  0 Cu    0.02197   -0.00512    0.00046
  1 Cu   -0.01641    0.02521    0.03666
  2 Cu    0.01610    0.00836   -0.00570
  3 Cu    0.00229   -0.00534   -0.00755
  4 Cu    0.00949    0.00256    0.01064
  5 Cu    0.00774    0.01446   -0.02004
  6 Cu    0.01488   -0.00394    0.00807
  7 Cu    0.01718   -0.01619   -0.03620
  8 Cu   -0.02903    0.00457   -0.00144
  9 Cu    0.01218    0.00410   -0.00650
 10 Cu    0.00519   -0.00582   -0.02733
 11 Cu   -0.00038   -0.01441    0.00374
 12 Cu   -0.00878   -0.01072    0.00488
 13 Cu    0.00217   -0.00171    0.00637
 14 Cu   -0.00838    0.00458   -0.01251
 15 Cu   -0.00211    0.00972   -0.00988
 16 Cu   -0.00257    0.00147    0.00793
 17 Cu   -0.02113    0.00490   -0.01380
 18 Cu   -0.00628    0.00495   -0.00506
 19 Cu   -0.00634   -0.00793   -0.01217
 20 Cu    0.00183    0.01155    0.01898
 21 Cu    0.01125   -0.00956    0.00313
 22 Cu    0.00985   -0.01306    0.01952
 23 Cu   -0.00786   -0.01282    0.00299
 24 Cu    0.02060    0.01837    0.00042
 25 Cu    0.01400   -0.00452   -0.00926
 26 Cu    0.00364   -0.00521    0.01813
 27 Cu    0.00260    0.00522   -0.00479
 28 Cu   -0.01624    0.00326    0.00092
 29 Cu    0.00672   -0.00059   -0.00926
 30 Cu   -0.01794    0.00867   -0.01159
 31 Cu   -0.00289    0.00410    0.00511
 32 Cu   -0.00230   -0.00657    0.00753
 33 Cu   -0.00671   -0.01330    0.00074
 34 Cu   -0.00763    0.00598   -0.00292
 35 Cu    0.00183   -0.00548   -0.00687
 36 Cu    0.00437    0.01527    0.00861
 37 Cu   -0.00633   -0.01050   -0.03402
 38 Cu    0.01451    0.00957    0.00403
 39 Cu    0.00109   -0.01114    0.00651
 40 Cu   -0.00072    0.00494   -0.02351
 41 Cu    0.01085    0.00306   -0.00893
 42 Cu   -0.01223   -0.00641   -0.00720
 43 Cu   -0.01355   -0.00176   -0.00891
 44 Cu   -0.01512    0.01276    0.00987
 45 Cu    0.01945    0.00391   -0.00215
 46 Cu   -0.00626    0.00778    0.00262
 47 Cu   -0.00002   -0.01295    0.00173
 48 Cu    0.00651   -0.01932   -0.00751
 49 Cu    0.01335    0.00882    0.00035
 50 Cu   -0.00204    0.00604    0.00671
 51 Cu   -0.02243   -0.02130    0.00458
 52 Cu    0.01011    0.02071    0.00729
 53 Cu   -0.01705    0.00022    0.00887
 54 Cl   -0.00102   -0.04430   -0.01377
 55 Cl   -0.00831    0.00400   -0.00068
 56 Cl   -0.01904    0.02529    0.01083
 57 Cl    0.03172   -0.01230    0.02869
 58 Cl   -0.01920    0.00318    0.01625
 59 Cl   -0.01565   -0.01272    0.01141
 60 Cl    0.01840    0.00946    0.01353
 61 Cl    0.01757   -0.00123    0.00373
 62 Cl    0.01216    0.00239    0.02103
 63 Cl   -0.01770   -0.01458   -0.02103
 64 Cl   -0.00200    0.07056   -0.00167
 65 Cl    0.01009   -0.02714    0.00099

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.817454    0.071930   10.233248    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.120148    2.316681   10.264885    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.204171    0.082869   10.143527    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.542319    2.328573   10.231155    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.833361    3.114769   12.284678    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.511633    0.818284   12.271921    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.467243    3.114934   12.245945    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.133949    0.830005   12.307755    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.477308    1.591706   14.403319    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.777838    3.862158   14.402918    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.849338    1.600468   14.436287    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.171353    3.864470   14.396658    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.876481    0.079972   16.567940    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.186174    2.348308   16.561551    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.254678    0.081282   16.530460    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.560837    2.345165   16.547289    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.873572    3.090584   18.680782    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586356    0.851829   18.692714    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.519489    3.082918   18.693806    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.193981    0.835792   18.759959    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.514989    1.602871   20.925661    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.808651    3.863210   20.789615    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.867795    1.595998   20.912005    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.207956    3.894272   20.715166    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.582230    2.753543    4.994430    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.831910    4.582120   10.182488    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.153815    5.371193   12.251129    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.761602    5.350640   12.263742    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.096382    6.129957   14.413315    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.480758    6.123873   14.406868    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.494800    4.612288   16.553469    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.872735    4.615702   16.526766    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.189619    5.373958   18.655536    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.833621    5.362994   18.693839    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129680    6.107604   20.941917    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.476620    6.115943   20.724100    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.841157    0.066388    6.915960    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.741576    2.381598   10.014766    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.030896    3.119924   12.227067    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.734879    0.855579   12.202081    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.094202    1.598290   14.386480    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.391669    3.851568   14.395636    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.489749    0.080973   16.561151    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.797389    2.345600   16.523966    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.112562    3.099570   18.649990    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.800010    0.853099   18.681841    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.115470    1.578966   20.769989    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.440547    3.862045   20.774870    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.063277    4.624523   10.089947    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.359996    5.379389   12.229474    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.700226    6.135246   14.372844    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.108825    4.615652   16.528079    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.402528    5.361213   18.690822    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.757132    6.105213   20.721286    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.025962    2.154010   26.183071    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.500897    4.863515    5.035277    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.152942    3.075148   22.637368    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.108287    2.365732    8.268384    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.193523    5.876526    8.218544    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.506512   -0.324235   22.746847    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.021700    2.857284   22.716910    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.573576    2.616419    8.169007    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.215472    5.824575    8.326954    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.052469   -0.055866   22.748599    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.115749    4.095954   25.659919    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.715880    0.581335    4.959798    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:03:57 -4527.921741  -3.58
iter:   2 18:04:57 -4527.988206  -4.33  -3.20
iter:   3 18:05:44 -4527.922124c -5.08  -3.03
iter:   4 18:06:33 -4527.916517c -5.31  -3.48
iter:   5 18:07:24 -4527.916443c -5.12  -3.45
iter:   6 18:08:13 -4527.926450c -5.74  -3.75
iter:   7 18:09:01 -4527.916195c -5.95  -3.68
iter:   8 18:09:50 -4527.918227c -5.54  -3.89
iter:   9 18:10:38 -4527.917085c -6.53  -4.13c
iter:  10 18:11:26 -4527.920475c -5.86  -4.09c
iter:  11 18:12:15 -4527.918447c -7.17  -4.20c
iter:  12 18:13:03 -4527.919120c -7.27  -4.56c
iter:  13 18:13:51 -4527.919090c -7.31  -4.67c
iter:  14 18:14:39 -4527.919045c -7.78c -4.89c

Converged after 14 iterations.

Dipole moment: (14.152943, 8.683852, 0.495478) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.716425
Potential:     -532.293937
External:        +0.000000
XC:            -4492.263337
Entropy (-ST):   -0.636066
Local:           -0.760163
--------------------------
Free energy:   -4528.237078
Extrapolated:  -4527.919045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61814    1.20661
  0   338      0.73073    0.66066
  0   339      0.77688    0.47436
  0   340      0.82843    0.31322

  1   337      0.38252    1.88266
  1   338      0.45033    1.78129
  1   339      0.47176    1.73591
  1   340      0.55842    1.46854


Fermi level: 0.66006

No gap

Forces in eV/Ang:
  0 Cu    0.01717    0.00025   -0.00133
  1 Cu   -0.00341    0.02396    0.01447
  2 Cu    0.01442   -0.00038   -0.00727
  3 Cu    0.01357   -0.00983    0.02512
  4 Cu    0.00854   -0.00353    0.00503
  5 Cu    0.01244    0.00502   -0.01426
  6 Cu    0.01837    0.00095    0.00812
  7 Cu    0.00905   -0.01420   -0.01311
  8 Cu   -0.01693    0.00118    0.00241
  9 Cu    0.00758    0.00277   -0.00693
 10 Cu   -0.00365   -0.00418   -0.01515
 11 Cu    0.00287   -0.00927    0.00722
 12 Cu   -0.00748   -0.00155   -0.00227
 13 Cu   -0.00668   -0.00294    0.00380
 14 Cu   -0.00808    0.00323   -0.00963
 15 Cu   -0.00388    0.00695   -0.00557
 16 Cu   -0.00548   -0.00477    0.00188
 17 Cu   -0.01576    0.00288   -0.00591
 18 Cu   -0.00286   -0.00108    0.00190
 19 Cu   -0.00363   -0.00325   -0.00790
 20 Cu   -0.00053    0.00067    0.01812
 21 Cu    0.00902   -0.00427    0.00198
 22 Cu    0.00791   -0.00874    0.02198
 23 Cu   -0.00602   -0.00086   -0.00228
 24 Cu    0.01386    0.01487   -0.00400
 25 Cu    0.01118    0.00017    0.00215
 26 Cu    0.00628    0.00257    0.00669
 27 Cu    0.00292    0.00279   -0.00373
 28 Cu   -0.00591   -0.00514   -0.00093
 29 Cu   -0.00096    0.00107   -0.00192
 30 Cu   -0.01502   -0.00230   -0.01079
 31 Cu   -0.01258    0.00195    0.00215
 32 Cu   -0.00489   -0.00633   -0.00099
 33 Cu   -0.00574   -0.00415    0.00069
 34 Cu   -0.00243    0.00639   -0.00550
 35 Cu    0.00009   -0.00576    0.00778
 36 Cu   -0.00606    0.00789    0.02365
 37 Cu   -0.00314   -0.01442   -0.00534
 38 Cu    0.01555    0.00115   -0.00465
 39 Cu    0.01139   -0.00030    0.00375
 40 Cu    0.00009    0.01020   -0.01269
 41 Cu    0.00610    0.01148   -0.00818
 42 Cu   -0.00699   -0.00512   -0.00404
 43 Cu   -0.00508   -0.00195   -0.00517
 44 Cu   -0.00581    0.01499    0.00279
 45 Cu    0.00322    0.00801   -0.00199
 46 Cu   -0.00522   -0.00002    0.00639
 47 Cu   -0.00462   -0.00501    0.00415
 48 Cu    0.01032   -0.01041   -0.00519
 49 Cu    0.00695   -0.00070    0.00073
 50 Cu   -0.00191    0.00019    0.00402
 51 Cu   -0.01354   -0.00974   -0.00077
 52 Cu    0.00378    0.00855    0.00856
 53 Cu   -0.00736    0.00140    0.00297
 54 Cl    0.00065   -0.01792   -0.02935
 55 Cl   -0.00541   -0.00717   -0.00334
 56 Cl   -0.01639    0.01423    0.00597
 57 Cl   -0.00440   -0.01014    0.01533
 58 Cl   -0.01406   -0.00200    0.00722
 59 Cl   -0.01382   -0.01168    0.00559
 60 Cl    0.01376    0.00000    0.00754
 61 Cl    0.00220    0.00351   -0.03552
 62 Cl    0.01451    0.01255    0.02189
 63 Cl   -0.02172   -0.01065   -0.00953
 64 Cl   -0.00158    0.01971    0.01100
 65 Cl    0.02733   -0.00739   -0.01116

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.827444    0.074412   10.232200    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.123976    2.324364   10.266500    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.211516    0.080599   10.142963    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.546024    2.328014   10.232499    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.836321    3.116223   12.286199    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.513379    0.821298   12.266543    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.472289    3.113630   12.248790    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.138475    0.828112   12.300233    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.470557    1.591201   14.403184    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.777402    3.862406   14.403265    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.848743    1.598239   14.431440    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.169760    3.862743   14.400007    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.871627    0.077131   16.569047    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.181349    2.347404   16.563403    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.249944    0.082064   16.529120    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.557644    2.345154   16.546011    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.870500    3.090532   18.684398    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582646    0.852896   18.690744    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.514943    3.083679   18.692012    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.190409    0.834676   18.760852    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.515315    1.605089   20.924914    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.807418    3.862498   20.789927    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.869479    1.594121   20.919656    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.207153    3.891593   20.718635    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.592775    2.754258    5.003588    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.836867    4.582008   10.181996    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.154698    5.370084   12.256354    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.762982    5.352831   12.262675    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.092017    6.129665   14.413861    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.479680    6.124628   14.404389    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.488709    4.613935   16.551507    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.868896    4.615538   16.530463    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.187435    5.371929   18.656582    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.831268    5.359339   18.693188    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.126578    6.106943   20.945011    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.475723    6.114739   20.719845    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.857841    0.056298    6.916331    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.750666    2.376279   10.017294    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.034857    3.122569   12.229468    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.737274    0.852521   12.204152    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.091936    1.597492   14.383162    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.391800    3.850894   14.396789    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.482725    0.078949   16.562209    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.790669    2.343671   16.522262    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.107817    3.098908   18.652418    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.800714    0.853402   18.683033    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.116500    1.579003   20.774830    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.439649    3.859440   20.775573    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.065273    4.620533   10.089817    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.363406    5.380429   12.230036    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.696786    6.135038   14.378245    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.102882    4.609975   16.529483    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.400229    5.363518   18.691924    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.755677    6.103099   20.722260    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.020254    2.148852   26.137081    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.504306    4.864471    5.049186    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.145340    3.084542   22.639919    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.122382    2.358795    8.278135    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.200936    5.879207    8.220452    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.492065   -0.316202   22.747654    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.024895    2.863163   22.724725    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.593231    2.629081    8.161984    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.226783    5.821058    8.325106    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.037548   -0.059974   22.744011    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.119521    4.102730   25.656243    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.711424    0.578721    4.947687    ( 0.0000,  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 18:15:57 -4527.950628  -3.16
iter:   2 18:16:44 -4528.091185  -3.79  -2.92
iter:   3 18:17:33 -4527.926455c -4.51  -2.77
iter:   4 18:18:21 -4527.923910c -5.00  -3.29
iter:   5 18:19:10 -4527.915964c -4.57  -3.27
iter:   6 18:20:05 -4527.940835c -5.30  -3.53
iter:   7 18:21:02 -4527.917839c -5.69  -3.47
iter:   8 18:21:53 -4527.922856c -5.21  -3.67
iter:   9 18:22:42 -4527.921248c -6.14  -3.98
iter:  10 18:23:48 -4527.923496c -6.39  -4.06c
iter:  11 18:24:43 -4527.921171c -6.35  -4.16c
iter:  12 18:25:32 -4527.922039c -6.21  -4.25c
iter:  13 18:26:20 -4527.921913c -7.15  -4.53c
iter:  14 18:27:12 -4527.922316c -7.58c -4.62c

Converged after 14 iterations.

Dipole moment: (13.782779, 9.373492, 0.500777) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.446876
Potential:     -532.073221
External:        +0.000000
XC:            -4492.215199
Entropy (-ST):   -0.635636
Local:           -0.762954
--------------------------
Free energy:   -4528.240134
Extrapolated:  -4527.922316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61804    1.20887
  0   338      0.73178    0.65769
  0   339      0.77707    0.47504
  0   340      0.82756    0.31653

  1   337      0.38291    1.88265
  1   338      0.44980    1.78304
  1   339      0.47121    1.73803
  1   340      0.56140    1.45831


Fermi level: 0.66043

No gap

Forces in eV/Ang:
  0 Cu    0.00572    0.00138   -0.00414
  1 Cu   -0.01046    0.01621    0.02473
  2 Cu    0.01197   -0.00453   -0.00041
  3 Cu    0.00368   -0.00117   -0.01102
  4 Cu    0.01135   -0.00769    0.00387
  5 Cu    0.01489   -0.01324    0.01081
  6 Cu    0.01032    0.00810    0.00779
  7 Cu    0.00344   -0.00496    0.02155
  8 Cu    0.00590   -0.00480   -0.00039
  9 Cu    0.00239   -0.00031   -0.01088
 10 Cu   -0.01401    0.00001    0.00046
 11 Cu    0.00259   -0.00110    0.00032
 12 Cu   -0.00465    0.00992   -0.01384
 13 Cu   -0.01301   -0.00651   -0.00402
 14 Cu   -0.00529    0.00227   -0.00659
 15 Cu   -0.00501   -0.00048   -0.00572
 16 Cu   -0.00962   -0.01128   -0.00191
 17 Cu   -0.00703    0.00008    0.00880
 18 Cu    0.00298   -0.01134    0.01072
 19 Cu   -0.00354   -0.00011   -0.00018
 20 Cu   -0.00453   -0.01141    0.01203
 21 Cu    0.00423   -0.00062   -0.00233
 22 Cu   -0.00089   -0.00357    0.01552
 23 Cu   -0.01005    0.00291   -0.00500
 24 Cu    0.00307   -0.00528   -0.01290
 25 Cu    0.00051    0.00937    0.00956
 26 Cu    0.00801    0.00718   -0.00661
 27 Cu    0.00201   -0.00510   -0.00603
 28 Cu    0.00736   -0.01110   -0.00646
 29 Cu   -0.00989    0.00144    0.00105
 30 Cu   -0.00532   -0.01230   -0.00761
 31 Cu   -0.01757   -0.00091   -0.00601
 32 Cu   -0.00970    0.00180   -0.00414
 33 Cu   -0.00419    0.01326    0.00219
 34 Cu    0.00189    0.00555   -0.00978
 35 Cu    0.00014   -0.00017    0.01818
 36 Cu    0.00021    0.01545   -0.00445
 37 Cu   -0.00209   -0.01138    0.00518
 38 Cu    0.00952   -0.00706   -0.01114
 39 Cu    0.01920    0.00754   -0.00186
 40 Cu    0.00126    0.01298   -0.00233
 41 Cu    0.00150    0.01420   -0.00860
 42 Cu    0.00165   -0.00171   -0.00272
 43 Cu    0.00675   -0.00151   -0.00332
 44 Cu    0.00852    0.01073   -0.00689
 45 Cu   -0.01347    0.00598   -0.00090
 46 Cu   -0.00693   -0.00438   -0.00062
 47 Cu   -0.00625    0.00149    0.00623
 48 Cu    0.01347   -0.00496   -0.00823
 49 Cu   -0.00092   -0.00705    0.00122
 50 Cu    0.00138   -0.00078   -0.01124
 51 Cu   -0.00119    0.00906   -0.00865
 52 Cu   -0.00234   -0.00608    0.00968
 53 Cu    0.00194    0.00634   -0.00604
 54 Cl    0.00266    0.00272   -0.04139
 55 Cl   -0.00100   -0.01517   -0.00503
 56 Cl   -0.00555   -0.00184    0.00564
 57 Cl    0.01289   -0.01094   -0.02748
 58 Cl   -0.00478   -0.00601   -0.00928
 59 Cl   -0.00999   -0.00398    0.00436
 60 Cl    0.00393   -0.00289   -0.00325
 61 Cl    0.00893   -0.00495    0.00812
 62 Cl    0.01361    0.01695    0.01953
 63 Cl   -0.01932   -0.00934    0.00753
 64 Cl   -0.00432   -0.01230    0.02244
 65 Cl    0.01692    0.01326    0.03769

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.838870    0.077885   10.230518    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.128965    2.335224   10.265253    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.221887    0.075914   10.142120    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.549935    2.327386   10.234583    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.840112    3.116885   12.287641    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.515686    0.820534   12.264672    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.476424    3.114200   12.251559    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.141733    0.828889   12.296047    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.465420    1.589990   14.402324    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.775270    3.862595   14.402960    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.845036    1.596739   14.427897    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.166857    3.861076   14.402454    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.866148    0.075597   16.567518    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.174692    2.345513   16.563440    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.244242    0.082117   16.528126    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.553196    2.344487   16.544755    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.866344    3.088942   18.686329    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578696    0.852053   18.690188    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510380    3.082658   18.690478    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.186098    0.832940   18.761886    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.514988    1.604527   20.924538    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.806206    3.860609   20.785553    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.869982    1.592283   20.925202    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.205825    3.889073   20.719253    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.603202    2.755949    5.015325    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.838154    4.583970   10.182485    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.154459    5.369576   12.259428    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.763085    5.354654   12.261514    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.087632    6.128716   14.413005    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.475262    6.124946   14.403312    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.482741    4.613205   16.549779    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.863013    4.615374   16.533275    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.184086    5.371342   18.657747    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.828431    5.358540   18.693132    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.124047    6.106382   20.950360    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.475330    6.113512   20.720438    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.876038    0.046300    6.917928    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.762774    2.368600   10.024819    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.038319    3.123464   12.233057    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.741370    0.849583   12.205174    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.088610    1.597403   14.381810    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.390421    3.851222   14.396974    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.476024    0.077541   16.563037    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.785051    2.341801   16.521205    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.105019    3.098163   18.652379    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.798105    0.853320   18.684092    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.115953    1.577851   20.776540    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.437686    3.857681   20.777367    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.066841    4.616464   10.089511    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.363877    5.381148   12.231145    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.692303    6.134024   14.381488    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.097556    4.607175   16.529530    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.396891    5.364007   18.695220    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.755077    6.102127   20.723306    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.017032    2.145521   26.082808    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.508769    4.864810    5.060196    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.134365    3.089074   22.639384    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.152839    2.348901    8.282610    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.208631    5.882171    8.220600    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.476906   -0.305681   22.749839    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.020390    2.868360   22.728703    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.625124    2.645276    8.160810    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.237859    5.819704    8.324761    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.020531   -0.071654   22.742801    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.127143    4.110566   25.652263    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.710820    0.581546    4.944395    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:28:28 -4527.937625  -3.11
iter:   2 18:29:24 -4528.310638  -3.48  -2.83
iter:   3 18:30:17 -4527.979758  -4.00  -2.64
iter:   4 18:31:10 -4527.958686  -5.19  -3.08
iter:   5 18:31:59 -4527.910537c -4.80  -3.22
iter:   6 18:32:53 -4527.912790c -4.52  -3.19
iter:   7 18:33:40 -4527.971440c -4.48  -2.95
iter:   8 18:34:23 -4527.925155c -5.40  -3.27
iter:   9 18:35:05 -4527.909243c -5.05  -3.74
iter:  10 18:35:48 -4527.911645c -5.98  -3.37
iter:  11 18:36:31 -4527.931189c -5.49  -3.50
iter:  12 18:37:13 -4527.923972c -6.50  -3.91
iter:  13 18:38:02 -4527.923548c -6.87  -4.16c
iter:  14 18:38:54 -4527.923519c -6.56  -4.31c
iter:  15 18:39:43 -4527.925053c -6.45  -4.38c
iter:  16 18:40:41 -4527.924457c -7.18  -4.48c
iter:  17 18:41:46 -4527.924340c -7.35  -4.65c
iter:  18 18:42:46 -4527.924180c -7.62c -4.83c

Converged after 18 iterations.

Dipole moment: (14.032176, 10.704953, 0.504629) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.606281
Potential:     -532.197532
External:        +0.000000
XC:            -4492.254783
Entropy (-ST):   -0.635716
Local:           -0.760288
--------------------------
Free energy:   -4528.242038
Extrapolated:  -4527.924180

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61864    1.21061
  0   338      0.73247    0.65889
  0   339      0.77734    0.47756
  0   340      0.82615    0.32288

  1   337      0.38389    1.88263
  1   338      0.44975    1.78500
  1   339      0.47274    1.73672
  1   340      0.56588    1.44429


Fermi level: 0.66140

No gap

Forces in eV/Ang:
  0 Cu    0.00316    0.00481   -0.00449
  1 Cu    0.00418    0.00432   -0.00625
  2 Cu    0.01651   -0.00164    0.01340
  3 Cu    0.01837   -0.00567    0.00625
  4 Cu    0.00630   -0.00707   -0.00267
  5 Cu    0.01536   -0.01010    0.01271
  6 Cu    0.00421    0.00427    0.00572
  7 Cu    0.00334    0.00038    0.03062
  8 Cu    0.01549   -0.00588    0.00309
  9 Cu   -0.00120   -0.00031   -0.00690
 10 Cu   -0.01235    0.00123    0.01024
 11 Cu    0.00318    0.00411    0.00056
 12 Cu   -0.00571    0.00949   -0.00996
 13 Cu   -0.00964   -0.00478   -0.00383
 14 Cu   -0.00271   -0.00181    0.00110
 15 Cu   -0.00615   -0.00431   -0.00262
 16 Cu   -0.00738   -0.01018   -0.00207
 17 Cu   -0.00439   -0.00107    0.01236
 18 Cu    0.00455   -0.01050    0.00933
 19 Cu   -0.00411    0.00327    0.00307
 20 Cu   -0.00931   -0.01325    0.00967
 21 Cu   -0.00247    0.00397   -0.00039
 22 Cu   -0.00983    0.00121    0.01038
 23 Cu   -0.01103    0.00550   -0.00526
 24 Cu   -0.00263   -0.00670   -0.01947
 25 Cu   -0.00240    0.01130    0.01407
 26 Cu    0.00797    0.00242   -0.01050
 27 Cu    0.00686   -0.00857   -0.01016
 28 Cu    0.00958   -0.00848   -0.00444
 29 Cu   -0.00820   -0.00344    0.00356
 30 Cu   -0.00203   -0.01206    0.00294
 31 Cu   -0.01319   -0.00378   -0.00683
 32 Cu   -0.00761    0.00042   -0.00823
 33 Cu   -0.00735    0.01413   -0.00144
 34 Cu    0.00253   -0.00001   -0.01281
 35 Cu   -0.00640   -0.00394    0.00463
 36 Cu   -0.00206    0.01737   -0.00185
 37 Cu   -0.01268   -0.00901    0.01264
 38 Cu    0.01071   -0.01090   -0.01951
 39 Cu    0.01758    0.01188   -0.00167
 40 Cu    0.00213    0.01089    0.00226
 41 Cu   -0.00030    0.01024   -0.00427
 42 Cu    0.00468   -0.00095    0.00167
 43 Cu    0.00669    0.00147    0.00021
 44 Cu    0.00754    0.00854   -0.01047
 45 Cu   -0.01704    0.00353   -0.00426
 46 Cu   -0.00464   -0.00291   -0.00469
 47 Cu   -0.00487    0.00264    0.00688
 48 Cu    0.01323    0.00296   -0.01074
 49 Cu   -0.00244   -0.01082   -0.00205
 50 Cu    0.00595    0.00118   -0.01712
 51 Cu    0.00026    0.01814   -0.00637
 52 Cu   -0.00664   -0.01236    0.00072
 53 Cu    0.00366    0.00582   -0.00361
 54 Cl    0.00690    0.01409   -0.00788
 55 Cl    0.00456   -0.00113    0.00323
 56 Cl   -0.00024   -0.00706    0.00260
 57 Cl   -0.01399   -0.00412    0.00312
 58 Cl   -0.00676   -0.00837   -0.00399
 59 Cl   -0.00472    0.00940    0.01066
 60 Cl    0.00236   -0.00081   -0.01312
 61 Cl    0.00761    0.00435   -0.02163
 62 Cl    0.00852    0.01509    0.00511
 63 Cl   -0.02528   -0.00836    0.00321
 64 Cl   -0.00879   -0.00684    0.03091
 65 Cl    0.02479   -0.00530    0.03583

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.844304    0.080310   10.229927    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.132250    2.340577   10.263699    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.228162    0.074683   10.143398    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.553486    2.326264   10.236630    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.842981    3.116030   12.287928    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.518481    0.819036   12.265359    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.478575    3.114884   12.253523    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.143876    0.829333   12.296580    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.464686    1.588877   14.402788    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.774563    3.862797   14.401849    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.842292    1.596459   14.427053    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.166092    3.860376   14.403564    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.863399    0.075928   16.565611    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.171301    2.344186   16.563250    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.241497    0.081854   16.527611    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.550573    2.344294   16.543145    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.863846    3.086975   18.686151    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575810    0.851284   18.690590    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509020    3.080766   18.691430    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.184086    0.832537   18.762444    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.513579    1.602884   20.928286    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.805670    3.860046   20.783440    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.869076    1.590929   20.927443    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.204203    3.888709   20.718214    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.608389    2.756689    5.012445    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.838406    4.586313   10.183273    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.155078    5.369566   12.259473    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.763826    5.354593   12.259990    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.086709    6.127689   14.411816    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.472597    6.124642   14.403498    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.479837    4.611363   16.549569    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.858869    4.614962   16.533041    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.181701    5.370903   18.657093    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.825977    5.359849   18.692854    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.123266    6.106176   20.950603    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.475019    6.112475   20.722541    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.879795    0.046594    6.918985    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.765805    2.364311   10.028986    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.041037    3.122808   12.232251    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.744981    0.849537   12.205771    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.087519    1.599054   14.381093    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.390068    3.852794   14.395206    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.474077    0.076997   16.563463    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.783702    2.341370   16.521029    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.104575    3.099626   18.650644    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.795270    0.854072   18.684525    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.114577    1.576844   20.775349    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435967    3.856823   20.778525    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.068675    4.615577   10.087302    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.363856    5.380438   12.230600    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.691349    6.133800   14.380552    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.095017    4.608229   16.528279    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.395035    5.363201   18.696418    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.754491    6.102106   20.722805    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.016774    2.145089   26.072536    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.510974    4.865053    5.056796    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.128047    3.086269   22.638581    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.164345    2.348299    8.283313    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.207550    5.884300    8.219711    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.473775   -0.303842   22.752251    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.015457    2.868324   22.727803    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.638765    2.653267    8.160224    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.243832    5.822346    8.326188    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.013067   -0.080448   22.742469    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.129354    4.113724   25.663082    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.715621    0.582540    4.947243    ( 0.0000,  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 18:44:10 -4527.931551  -3.77
iter:   2 18:45:00 -4528.045585  -4.11  -3.09
iter:   3 18:45:49 -4527.929891c -4.78  -2.89
iter:   4 18:46:46 -4527.923887c -5.47  -3.61
iter:   5 18:47:43 -4527.925944c -5.43  -3.59
iter:   6 18:48:37 -4527.926994c -6.02  -3.91
iter:   7 18:49:26 -4527.928781c -6.09  -3.95
iter:   8 18:50:17 -4527.926552c -6.84  -4.08c
iter:   9 18:51:09 -4527.926349c -6.62  -4.15c
iter:  10 18:52:02 -4527.925840c -6.92  -4.53c
iter:  11 18:52:51 -4527.926597c -7.56c -4.68c

Converged after 11 iterations.

Dipole moment: (14.176706, 11.303951, 0.505387) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.681254
Potential:     -532.263175
External:        +0.000000
XC:            -4492.267224
Entropy (-ST):   -0.634668
Local:           -0.760119
--------------------------
Free energy:   -4528.243931
Extrapolated:  -4527.926597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61951    1.20969
  0   338      0.73340    0.65781
  0   339      0.77796    0.47779
  0   340      0.82601    0.32514

  1   337      0.38399    1.88328
  1   338      0.45014    1.78555
  1   339      0.47348    1.73660
  1   340      0.56763    1.44002


Fermi level: 0.66208

No gap

Forces in eV/Ang:
  0 Cu    0.00670    0.00106   -0.00108
  1 Cu    0.00813   -0.00229   -0.00685
  2 Cu    0.01125    0.00464    0.01191
  3 Cu    0.00851   -0.00094   -0.00925
  4 Cu    0.00481   -0.00169   -0.00251
  5 Cu    0.01442   -0.00665    0.01285
  6 Cu    0.00080   -0.00100    0.00116
  7 Cu    0.00562    0.00448    0.02512
  8 Cu    0.01311   -0.00290    0.00446
  9 Cu   -0.00211   -0.00030   -0.00056
 10 Cu   -0.00119    0.00073    0.01216
 11 Cu    0.00269    0.00286   -0.00031
 12 Cu   -0.00442    0.00429   -0.00028
 13 Cu   -0.00180   -0.00227   -0.00097
 14 Cu   -0.00037   -0.00330    0.00507
 15 Cu   -0.00538   -0.00421    0.00435
 16 Cu   -0.00273   -0.00567    0.00184
 17 Cu   -0.00002   -0.00035    0.00852
 18 Cu    0.00064   -0.00277    0.00318
 19 Cu   -0.00553    0.00286    0.00303
 20 Cu   -0.00591   -0.00531    0.00065
 21 Cu   -0.00819    0.00384    0.00053
 22 Cu   -0.01611    0.00322    0.00011
 23 Cu   -0.00860    0.00452   -0.00772
 24 Cu   -0.00854   -0.00845   -0.01458
 25 Cu   -0.00087    0.01044    0.00968
 26 Cu    0.00743   -0.00421   -0.00598
 27 Cu    0.00822   -0.00958   -0.01115
 28 Cu    0.00567    0.00065   -0.00141
 29 Cu    0.00021   -0.00540    0.00274
 30 Cu    0.00166   -0.00639    0.00781
 31 Cu   -0.00301   -0.00383   -0.00260
 32 Cu   -0.00442   -0.00016   -0.00590
 33 Cu   -0.00597    0.00940   -0.00429
 34 Cu   -0.00335   -0.00539   -0.01384
 35 Cu   -0.01066   -0.00427   -0.00362
 36 Cu   -0.01457    0.01392    0.01037
 37 Cu   -0.00382   -0.00310    0.00781
 38 Cu    0.00372   -0.00387   -0.01805
 39 Cu    0.00625    0.00647   -0.00214
 40 Cu    0.00229    0.00391    0.00705
 41 Cu   -0.00083    0.00170    0.00208
 42 Cu    0.00256    0.00135    0.00261
 43 Cu    0.00224    0.00385    0.00122
 44 Cu    0.00308    0.00173   -0.00596
 45 Cu   -0.01161   -0.00250   -0.00535
 46 Cu   -0.00400   -0.00096   -0.00634
 47 Cu   -0.00160   -0.00004    0.00122
 48 Cu    0.00481   -0.00328   -0.01348
 49 Cu   -0.00035   -0.00479   -0.00282
 50 Cu    0.00596    0.00400   -0.01287
 51 Cu   -0.00134    0.01475   -0.00151
 52 Cu   -0.00621   -0.00852   -0.00510
 53 Cu    0.00757    0.00493   -0.00579
 54 Cl    0.00710   -0.00552   -0.02450
 55 Cl   -0.00097    0.00408    0.00298
 56 Cl   -0.00401   -0.00900    0.00840
 57 Cl   -0.01624   -0.00107    0.00880
 58 Cl    0.01262   -0.00443   -0.02123
 59 Cl   -0.00532   -0.00363    0.01529
 60 Cl    0.01378    0.00808    0.00280
 61 Cl   -0.00785   -0.01256    0.00565
 62 Cl    0.00762    0.01310    0.00361
 63 Cl   -0.01206    0.00072    0.01580
 64 Cl   -0.00522    0.01129    0.03401
 65 Cl    0.02002   -0.00838    0.01548

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.849568    0.082659   10.229353    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.135432    2.345762   10.262193    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.234240    0.073490   10.144636    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.556925    2.325177   10.238614    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.845761    3.115201   12.288206    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.521188    0.817585   12.266024    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.480657    3.115546   12.255426    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.145952    0.829763   12.297095    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.463976    1.587798   14.403237    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.773879    3.862993   14.400773    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.839634    1.596189   14.426235    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.165350    3.859699   14.404639    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.860736    0.076249   16.563764    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.168016    2.342900   16.563066    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.238838    0.081600   16.527113    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.548032    2.344106   16.541586    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.861427    3.085070   18.685979    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.573015    0.850540   18.690979    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507702    3.078934   18.692352    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.182136    0.832146   18.762986    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.512213    1.601293   20.931916    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.805150    3.859502   20.781393    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.868198    1.589618   20.929614    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.202632    3.888356   20.717209    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.613413    2.757407    5.009655    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.838651    4.588581   10.184035    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.155677    5.369556   12.259517    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.764543    5.354533   12.258514    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.085815    6.126694   14.410665    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.470015    6.124347   14.403679    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.477024    4.609580   16.549365    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.854855    4.614564   16.532813    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.179392    5.370478   18.656460    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.823599    5.361116   18.692586    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.122509    6.105976   20.950839    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.474717    6.111470   20.724578    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.883434    0.046879    6.920009    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.768741    2.360156   10.033022    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.043670    3.122172   12.231470    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.748478    0.849492   12.206350    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.086462    1.600652   14.380399    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.389726    3.854317   14.393494    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.472191    0.076470   16.563875    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.782395    2.340952   16.520858    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.104145    3.101044   18.648964    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.792524    0.854800   18.684944    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.113245    1.575869   20.774196    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.434302    3.855992   20.779645    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.070451    4.614718   10.085164    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.363837    5.379751   12.230072    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.690426    6.133582   14.379646    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.092559    4.609251   16.527067    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.393237    5.362420   18.697578    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.753924    6.102086   20.722320    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.016525    2.144670   26.062587    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.513110    4.865289    5.053504    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.121928    3.083553   22.637803    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.175490    2.347715    8.283994    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.206504    5.886362    8.218851    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.470743   -0.302060   22.754587    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.010679    2.868290   22.726932    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.651978    2.661006    8.159656    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.249617    5.824905    8.327569    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.005838   -0.088964   22.742148    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.131495    4.116782   25.673561    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.720272    0.583502    4.950001    ( 0.0000,  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 18:54:10 -4527.973638  -3.67
iter:   2 18:55:05 -4528.509856  -3.30  -2.75
iter:   3 18:56:01 -4528.022506  -3.79  -2.54
iter:   4 18:56:50 -4527.984864  -4.96  -3.07
iter:   5 18:57:40 -4527.938528c -5.06  -3.21
iter:   6 18:58:28 -4527.911701c -4.98  -3.55
iter:   7 18:59:18 -4527.943446c -5.25  -3.35
iter:   8 19:00:19 -4527.950455c -5.67  -3.58
iter:   9 19:01:29 -4527.923432c -5.53  -3.53
iter:  10 19:02:32 -4527.921879c -6.10  -3.95
iter:  11 19:03:25 -4527.926843c -6.59  -3.92
iter:  12 19:04:13 -4527.928177c -7.04  -4.36c
iter:  13 19:05:08 -4527.926567c -7.49c -4.34c

Converged after 13 iterations.

Dipole moment: (14.311323, 11.864546, 0.507954) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.739541
Potential:     -532.312190
External:        +0.000000
XC:            -4492.275246
Entropy (-ST):   -0.636749
Local:           -0.760297
--------------------------
Free energy:   -4528.244941
Extrapolated:  -4527.926567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61991    1.21170
  0   338      0.73339    0.66146
  0   339      0.77766    0.48188
  0   340      0.82508    0.32992

  1   337      0.38641    1.88150
  1   338      0.45106    1.78537
  1   339      0.47650    1.73154
  1   340      0.56925    1.43679


Fermi level: 0.66290

No gap

Forces in eV/Ang:
  0 Cu    0.01108   -0.00151    0.00101
  1 Cu    0.01094   -0.00883   -0.00788
  2 Cu    0.00952    0.01020    0.01098
  3 Cu    0.00181    0.00386   -0.02304
  4 Cu    0.00293    0.00326   -0.00188
  5 Cu    0.01336   -0.00233    0.01280
  6 Cu   -0.00208   -0.00688   -0.00329
  7 Cu    0.00831    0.00777    0.01795
  8 Cu    0.01032   -0.00011    0.00398
  9 Cu   -0.00297    0.00038    0.00271
 10 Cu    0.00959    0.00001    0.01170
 11 Cu    0.00169    0.00200   -0.00327
 12 Cu   -0.00485   -0.00107    0.00450
 13 Cu    0.00521    0.00076   -0.00177
 14 Cu    0.00147   -0.00575    0.00448
 15 Cu   -0.00488   -0.00410    0.00560
 16 Cu    0.00047   -0.00086    0.00380
 17 Cu    0.00240   -0.00012    0.00548
 18 Cu   -0.00274    0.00520   -0.00311
 19 Cu   -0.00760    0.00248    0.00251
 20 Cu   -0.00338    0.00225   -0.00418
 21 Cu   -0.01273    0.00382    0.00288
 22 Cu   -0.02251    0.00427   -0.00529
 23 Cu   -0.00606    0.00348   -0.00729
 24 Cu   -0.01145   -0.00725   -0.01310
 25 Cu   -0.00059    0.00831    0.00417
 26 Cu    0.00701   -0.01050   -0.00205
 27 Cu    0.01087   -0.00966   -0.01244
 28 Cu    0.00195    0.00913   -0.00055
 29 Cu    0.00779   -0.00751   -0.00035
 30 Cu    0.00375   -0.00101    0.00867
 31 Cu    0.00654   -0.00375   -0.00344
 32 Cu   -0.00128   -0.00167   -0.00281
 33 Cu   -0.00638    0.00283   -0.00672
 34 Cu   -0.00926   -0.01122   -0.01160
 35 Cu   -0.01378   -0.00486   -0.00942
 36 Cu   -0.02494    0.01062    0.01752
 37 Cu    0.00490    0.00288    0.00429
 38 Cu   -0.00094    0.00141   -0.01647
 39 Cu   -0.00345    0.00165   -0.00216
 40 Cu    0.00244   -0.00303    0.00813
 41 Cu   -0.00114   -0.00530    0.00503
 42 Cu    0.00028    0.00318   -0.00039
 43 Cu   -0.00348    0.00645   -0.00153
 44 Cu   -0.00284   -0.00402   -0.00293
 45 Cu   -0.00670   -0.00711   -0.00719
 46 Cu   -0.00312    0.00226   -0.00581
 47 Cu   -0.00064   -0.00286   -0.00012
 48 Cu   -0.00093   -0.00904   -0.01770
 49 Cu    0.00124    0.00068   -0.00408
 50 Cu    0.00540    0.00616   -0.01071
 51 Cu   -0.00372    0.01179   -0.00189
 52 Cu   -0.00715   -0.00654   -0.01040
 53 Cu    0.01036    0.00347   -0.00467
 54 Cl    0.00732   -0.01424   -0.02466
 55 Cl   -0.00156   -0.00136   -0.00205
 56 Cl   -0.00481   -0.00844    0.01747
 57 Cl   -0.01971   -0.00053    0.00397
 58 Cl    0.02432   -0.00317   -0.03703
 59 Cl   -0.00935   -0.01146    0.02122
 60 Cl    0.02182    0.01383    0.02018
 61 Cl   -0.01615   -0.01745    0.01290
 62 Cl    0.00500    0.01128   -0.00844
 63 Cl   -0.00525    0.00542    0.03044
 64 Cl   -0.00391    0.02208    0.03749
 65 Cl    0.02180   -0.00233   -0.00304

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.856510    0.084756   10.228474    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.139799    2.350831   10.262248    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.244447    0.074720   10.147613    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.562849    2.324680   10.238684    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.851661    3.114347   12.289869    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.528427    0.816101   12.268974    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.484665    3.117322   12.257108    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.151867    0.829988   12.299577    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.464859    1.587507   14.402289    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.774017    3.863320   14.399187    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.837988    1.595594   14.426173    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.165951    3.859718   14.404987    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.856949    0.077258   16.560773    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.164755    2.341169   16.561557    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.235603    0.080336   16.526884    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.544520    2.343410   16.539169    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.858313    3.081669   18.685814    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.568942    0.849234   18.692129    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.505668    3.076324   18.693871    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.178501    0.831495   18.763026    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.510375    1.597883   20.936867    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.803965    3.857787   20.777952    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.864893    1.586991   20.933050    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.198426    3.885960   20.717018    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.624135    2.753672    4.991071    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.841126    4.592729   10.187199    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.159078    5.370447   12.259896    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.767961    5.353552   12.255214    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.086334    6.126073   14.408123    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.468517    6.123134   14.404556    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.473255    4.606804   16.549537    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.850057    4.613232   16.531564    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.175344    5.368813   18.655945    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.819680    5.362995   18.690307    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.118509    6.105415   20.950196    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.472427    6.109467   20.724380    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.881998    0.058358    6.916748    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.769432    2.357052   10.040309    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.049283    3.122449   12.228859    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.755588    0.850883   12.207071    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.086233    1.602976   14.380598    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.390659    3.856186   14.392227    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.470060    0.076352   16.562503    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.780242    2.340763   16.519564    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.103663    3.102188   18.644051    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.787877    0.854270   18.683927    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.110562    1.573889   20.773211    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.430805    3.855104   20.779451    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.075087    4.613591   10.079887    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.365645    5.378560   12.230090    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.690886    6.134970   14.376871    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.088513    4.612434   16.523970    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.390083    5.360814   18.697251    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.753862    6.102524   20.723139    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.012452    2.140570   26.059300    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.517102    4.860467    5.038801    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.115826    3.082047   22.638244    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.179543    2.354540    8.285633    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.211898    5.891505    8.212503    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.459129   -0.308671   22.760703    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.011461    2.869281   22.729693    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.656763    2.665265    8.162408    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.258868    5.829369    8.330412    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.994342   -0.093929   22.745536    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.129638    4.123019   25.717371    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.724447    0.581012    4.947019    ( 0.0000,  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 19:06:24 -4528.061898  -3.20
iter:   2 19:07:14 -4528.067738  -3.44  -2.72
iter:   3 19:08:08 -4527.920495c -4.05  -2.75
iter:   4 19:09:03 -4527.924368c -5.36  -2.97
iter:   5 19:09:53 -4527.928327c -5.42  -3.28
iter:   6 19:10:43 -4527.943852c -4.90  -3.57
iter:   7 19:11:33 -4527.944047c -5.65  -3.42
iter:   8 19:12:24 -4527.932328c -5.56  -3.51
iter:   9 19:13:14 -4527.927331c -6.34  -4.02c
iter:  10 19:14:06 -4527.927932c -6.54  -4.10c
iter:  11 19:14:58 -4527.929099c -6.61  -4.31c
iter:  12 19:15:48 -4527.928199c -7.62c -4.50c

Converged after 12 iterations.

Dipole moment: (13.687581, 11.663820, 0.498184) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.302122
Potential:     -531.975298
External:        +0.000000
XC:            -4492.171776
Entropy (-ST):   -0.636308
Local:           -0.765093
--------------------------
Free energy:   -4528.246353
Extrapolated:  -4527.928199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61805    1.21157
  0   338      0.73236    0.65766
  0   339      0.77589    0.48142
  0   340      0.82210    0.33294

  1   337      0.38482    1.88117
  1   338      0.44962    1.78450
  1   339      0.47527    1.73000
  1   340      0.56755    1.43604


Fermi level: 0.66101

No gap

Forces in eV/Ang:
  0 Cu    0.02172   -0.01021   -0.00578
  1 Cu    0.00252   -0.01528    0.00277
  2 Cu    0.00255    0.00357    0.00637
  3 Cu    0.00933    0.00806   -0.00724
  4 Cu   -0.00930    0.00633   -0.01037
  5 Cu    0.00663    0.00870    0.00057
  6 Cu   -0.00199   -0.01406   -0.00511
  7 Cu    0.00302    0.01160   -0.00498
  8 Cu    0.00707    0.00381    0.01119
  9 Cu    0.00028    0.00247    0.00381
 10 Cu    0.01802    0.00298    0.01008
 11 Cu   -0.00220    0.00066    0.00039
 12 Cu   -0.00383   -0.00695    0.01537
 13 Cu    0.00841    0.00525    0.00692
 14 Cu    0.00150   -0.00595    0.00535
 15 Cu   -0.00265   -0.00055    0.01379
 16 Cu    0.00340    0.00802    0.00199
 17 Cu    0.00162    0.00166   -0.00649
 18 Cu   -0.00569    0.01133   -0.01086
 19 Cu   -0.00354    0.00101    0.00561
 20 Cu   -0.00958    0.00984   -0.00752
 21 Cu   -0.01619    0.00275    0.00581
 22 Cu   -0.01879    0.00660    0.00338
 23 Cu   -0.00400   -0.00165   -0.00280
 24 Cu   -0.01724    0.00149    0.00721
 25 Cu    0.00199    0.00731   -0.01180
 26 Cu    0.00690   -0.01390    0.00066
 27 Cu    0.01180   -0.00463   -0.01217
 28 Cu   -0.00486    0.01293    0.00521
 29 Cu    0.01541   -0.00594   -0.00517
 30 Cu    0.00478    0.00627    0.01027
 31 Cu    0.01397   -0.00090    0.00046
 32 Cu   -0.00117   -0.00456   -0.00261
 33 Cu   -0.00415   -0.01093   -0.00351
 34 Cu   -0.00763   -0.01359   -0.00101
 35 Cu   -0.00302   -0.00314    0.00533
 36 Cu   -0.01360    0.00917    0.02001
 37 Cu    0.01045    0.00757   -0.01097
 38 Cu   -0.00339   -0.00015   -0.00565
 39 Cu   -0.01083   -0.00623   -0.00168
 40 Cu    0.00681   -0.01049    0.00109
 41 Cu   -0.00461   -0.01287    0.00511
 42 Cu   -0.00265    0.00158    0.00391
 43 Cu   -0.00640    0.00752    0.00410
 44 Cu   -0.01739   -0.01021    0.01065
 45 Cu   -0.00049   -0.00797   -0.00216
 46 Cu   -0.00327    0.01538   -0.00426
 47 Cu    0.00147   -0.00284    0.00374
 48 Cu   -0.00471   -0.00594   -0.01945
 49 Cu    0.00501    0.00680   -0.01019
 50 Cu    0.00453    0.00129    0.00116
 51 Cu    0.00025   -0.00007    0.00445
 52 Cu   -0.00453    0.00082   -0.00819
 53 Cu   -0.01516   -0.00074    0.01115
 54 Cl    0.00415    0.04538   -0.01549
 55 Cl    0.00106    0.00854    0.01883
 56 Cl   -0.00462   -0.00903    0.00161
 57 Cl    0.00147    0.00180    0.00890
 58 Cl    0.00670   -0.00575    0.00528
 59 Cl   -0.00622    0.00222   -0.03073
 60 Cl    0.00449   -0.00094   -0.00214
 61 Cl   -0.00912   -0.00425   -0.00740
 62 Cl   -0.00804    0.01268    0.01255
 63 Cl   -0.00400   -0.01553   -0.01498
 64 Cl   -0.01420   -0.01840    0.09869
 65 Cl    0.04101   -0.03477   -0.00900

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.884278    0.093141   10.224959    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.157267    2.371108   10.262465    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.285276    0.079640   10.159521    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.586546    2.322691   10.238965    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.875263    3.110932   12.296521    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.557383    0.810162   12.280775    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.500694    3.124423   12.263836    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.175527    0.830889   12.309505    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.468392    1.586343   14.398495    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.774573    3.864626   14.392842    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.831406    1.593213   14.425925    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.168353    3.859796   14.406382    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.841805    0.081295   16.548811    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.151708    2.334245   16.555522    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.222666    0.075279   16.525969    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.530472    2.340625   16.529503    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.845860    3.068063   18.685155    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.552651    0.844011   18.696729    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.497529    3.065886   18.699945    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.163960    0.828891   18.763189    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.503019    1.584242   20.956670    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.799223    3.850930   20.764187    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.851671    1.576483   20.946795    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.181602    3.876376   20.716255    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.667022    2.738735    4.916734    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.851029    4.609319   10.199851    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.172683    5.374011   12.261409    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.781632    5.349629   12.242017    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.088412    6.123589   14.397958    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.462526    6.118280   14.408064    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.458179    4.595701   16.550227    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.830864    4.607904   16.526567    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.159155    5.362154   18.653885    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.804003    5.370511   18.681193    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.102505    6.103168   20.947623    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.463269    6.101451   20.723591    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.876252    0.104273    6.903706    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.772196    2.344633   10.069458    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.071737    3.123554   12.218414    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.784029    0.856447   12.209956    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.085316    1.612271   14.381392    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.394390    3.863664   14.387159    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.461533    0.075877   16.557017    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.771628    2.340005   16.514386    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.101734    3.106764   18.624400    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.769288    0.852149   18.679857    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.099829    1.565970   20.769270    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.416815    3.851552   20.778673    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.093629    4.609084   10.058781    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.372877    5.373795   12.230161    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.692725    6.140519   14.365769    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.072330    4.625165   16.511580    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.377470    5.354390   18.695944    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.753616    6.104276   20.726416    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.996160    2.124169   26.046149    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.533070    4.841181    4.979992    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.091419    3.076022   22.640007    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.195754    2.381838    8.292186    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.233472    5.912078    8.187111    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.412674   -0.335113   22.785169    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.014589    2.873249   22.740738    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.675907    2.682299    8.173418    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.295869    5.847226    8.341782    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.948361   -0.113785   22.759090    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.122212    4.147965   25.892613    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.741149    0.571050    4.935088    ( 0.0000,  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 19:17:06 -4530.474887  -1.99
iter:   2 19:18:01 -4533.245896  -2.04  -2.05
iter:   3 19:18:51 -4528.096320  -2.59  -1.96
iter:   4 19:19:40 -4527.954255  -3.75  -2.58
iter:   5 19:20:29 -4527.931647c -4.59  -2.65
iter:   6 19:21:19 -4527.966774c -4.17  -2.83
iter:   7 19:22:09 -4527.919818c -3.79  -2.89
iter:   8 19:22:57 -4527.964378c -4.26  -2.88
iter:   9 19:23:46 -4527.920436c -4.94  -3.03
iter:  10 19:24:35 -4527.892930c -4.62  -3.26
iter:  11 19:25:34 -4527.901028c -5.64  -3.18
iter:  12 19:26:27 -4527.895183c -5.49  -3.58
iter:  13 19:27:16 -4527.900062c -5.40  -3.35
iter:  14 19:28:03 -4527.903451c -5.85  -3.87
iter:  15 19:28:46 -4527.906230c -6.63  -4.11c
iter:  16 19:29:28 -4527.903339c -5.97  -3.98
iter:  17 19:30:11 -4527.902876c -7.23  -4.29c
iter:  18 19:30:53 -4527.903652c -7.06  -4.32c
iter:  19 19:31:35 -4527.904148c -6.94  -4.54c
iter:  20 19:32:17 -4527.902845c -7.02  -4.44c
iter:  21 19:33:02 -4527.903296c -7.48c -4.50c

Converged after 21 iterations.

Dipole moment: (11.195763, 10.786069, 0.459617) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +495.567427
Potential:     -530.693034
External:        +0.000000
XC:            -4491.699278
Entropy (-ST):   -0.635455
Local:           -0.760683
--------------------------
Free energy:   -4528.221024
Extrapolated:  -4527.903296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61031    1.21161
  0   338      0.72787    0.64344
  0   339      0.76800    0.48198
  0   340      0.81067    0.34333

  1   337      0.37953    1.87840
  1   338      0.44327    1.78183
  1   339      0.47039    1.72327
  1   340      0.55997    1.43541


Fermi level: 0.65328

No gap

Forces in eV/Ang:
  0 Cu    0.07611   -0.04372   -0.03015
  1 Cu   -0.02212   -0.04242    0.05095
  2 Cu   -0.03051   -0.01805   -0.01857
  3 Cu    0.01799    0.02545    0.03744
  4 Cu   -0.04812    0.02579   -0.03712
  5 Cu   -0.02323    0.04677   -0.04876
  6 Cu   -0.00861   -0.04745   -0.01588
  7 Cu   -0.00996    0.02779   -0.09574
  8 Cu   -0.00912    0.02056    0.03763
  9 Cu    0.01070    0.01065    0.01404
 10 Cu    0.06242    0.01633    0.00872
 11 Cu   -0.01511   -0.01015    0.01085
 12 Cu    0.00383   -0.03311    0.06078
 13 Cu    0.02659    0.02352    0.03719
 14 Cu    0.00728   -0.00318    0.00802
 15 Cu    0.01074    0.01083    0.04448
 16 Cu    0.01658    0.04195   -0.00120
 17 Cu    0.00447    0.00562   -0.04578
 18 Cu   -0.02240    0.04012   -0.04658
 19 Cu    0.00469   -0.00605    0.02035
 20 Cu   -0.03118    0.04642   -0.02334
 21 Cu   -0.03881    0.00409    0.02108
 22 Cu   -0.01126    0.02024    0.01253
 23 Cu    0.01457   -0.01125    0.01712
 24 Cu   -0.04013    0.02995    0.03781
 25 Cu    0.02188    0.00583   -0.07392
 26 Cu    0.00701   -0.03668    0.01460
 27 Cu    0.01380    0.01391   -0.00834
 28 Cu   -0.03046    0.03691    0.02883
 29 Cu    0.05011    0.00313   -0.02180
 30 Cu    0.01560    0.03746    0.01712
 31 Cu    0.04909    0.01049    0.01612
 32 Cu    0.00472   -0.01442    0.00326
 33 Cu    0.00537   -0.06155    0.01034
 34 Cu   -0.00249   -0.02667    0.02311
 35 Cu    0.02673    0.00097    0.05386
 36 Cu    0.00821    0.01766    0.00948
 37 Cu    0.04319    0.04062   -0.08416
 38 Cu   -0.02362   -0.00299    0.03644
 39 Cu   -0.05416   -0.03762    0.01537
 40 Cu    0.02472   -0.04568   -0.01994
 41 Cu   -0.01506   -0.04481    0.00688
 42 Cu   -0.01606   -0.00068    0.01435
 43 Cu   -0.01886    0.01221    0.02045
 44 Cu   -0.07269   -0.03456    0.06410
 45 Cu    0.03321   -0.01494    0.02180
 46 Cu    0.00330    0.05769   -0.00045
 47 Cu    0.01037   -0.01112    0.01121
 48 Cu   -0.02842   -0.00445   -0.03165
 49 Cu    0.02144    0.03907   -0.03005
 50 Cu   -0.00221   -0.01602    0.04331
 51 Cu    0.01322   -0.04937    0.02983
 52 Cu    0.00540    0.02951   -0.00153
 53 Cu   -0.09815   -0.01729    0.06538
 54 Cl    0.03297    0.33434   -0.03012
 55 Cl    0.02150    0.04361   -0.01343
 56 Cl    0.01384   -0.01046   -0.02135
 57 Cl    0.01874   -0.02887   -0.02398
 58 Cl   -0.04088   -0.00768    0.10801
 59 Cl   -0.00435    0.03900   -0.12245
 60 Cl   -0.01061   -0.02289   -0.04968
 61 Cl   -0.01746    0.03783   -0.04478
 62 Cl   -0.01273   -0.02005    0.03493
 63 Cl    0.01804   -0.03121   -0.12602
 64 Cl   -0.02620   -0.33774   -0.00939
 65 Cl    0.06958   -0.06211   -0.02920

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.860577    0.085984   10.227959    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.142357    2.353801   10.262280    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.250428    0.075441   10.149357    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.566321    2.324389   10.238725    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.855119    3.113847   12.290843    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.532668    0.815231   12.270703    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.487013    3.118362   12.258093    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.155333    0.830120   12.301031    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.465377    1.587337   14.401733    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.774099    3.863511   14.398257    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.837024    1.595245   14.426137    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.166303    3.859730   14.405192    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.854731    0.077849   16.559021    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.162844    2.340155   16.560673    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.233708    0.079595   16.526750    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.542462    2.343002   16.537753    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.856489    3.079676   18.685718    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.566556    0.848469   18.692803    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.504476    3.074795   18.694761    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.176371    0.831114   18.763050    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.509297    1.595885   20.939768    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.803270    3.856783   20.775936    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.862956    1.585452   20.935063    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.195962    3.884556   20.716906    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.630417    2.751484    4.980182    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.842577    4.595159   10.189052    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.161071    5.370969   12.260117    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.769963    5.352978   12.253281    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.086639    6.125709   14.406634    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.467640    6.122423   14.405070    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.471047    4.605178   16.549638    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.847245    4.612452   16.530832    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.172973    5.367838   18.655643    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.817384    5.364096   18.688972    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.116164    6.105086   20.949819    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.471086    6.108292   20.724265    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.881156    0.065084    6.914838    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.769837    2.355232   10.044579    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.052572    3.122611   12.227329    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.759754    0.851698   12.207494    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.086098    1.604338   14.380714    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.391205    3.857282   14.391485    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.468811    0.076282   16.561700    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.778980    2.340652   16.518806    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.103380    3.102858   18.641172    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.785154    0.853959   18.683330    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.108990    1.572729   20.772634    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.428756    3.854583   20.779337    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.077803    4.612931   10.076795    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.366704    5.377862   12.230100    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.691155    6.135783   14.375245    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.086142    4.614299   16.522155    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.388236    5.359873   18.697060    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.753826    6.102781   20.723619    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.010065    2.138167   26.057373    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.519441    4.857642    5.030187    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.112251    3.081164   22.638502    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.181918    2.358538    8.286593    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.215058    5.894519    8.208783    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.452324   -0.312544   22.764287    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.011919    2.869863   22.731311    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.659568    2.667760    8.164021    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.264288    5.831985    8.332077    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.987607   -0.096837   22.747522    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.128550    4.126673   25.743041    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.726894    0.579553    4.945271    ( 0.0000,  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 19:34:08 -4529.851094  -2.13
iter:   2 19:34:49 -4533.107601  -2.16  -2.13
iter:   3 19:35:31 -4528.625397  -2.76  -1.86
iter:   4 19:36:24 -4528.253886  -3.40  -2.50
iter:   5 19:37:18 -4528.076785  -3.77  -2.68
iter:   6 19:38:12 -4528.024570c -3.68  -2.80
iter:   7 19:39:06 -4528.012321c -4.79  -2.61
iter:   8 19:40:00 -4528.010554c -5.59  -2.62
iter:   9 19:41:02 -4527.935076c -4.75  -2.63
iter:  10 19:41:51 -4527.929204c -4.43  -2.85
iter:  11 19:42:41 -4527.924273c -4.55  -3.04
iter:  12 19:43:33 -4527.987447c -4.32  -3.09
iter:  13 19:44:23 -4527.943829c -4.92  -3.07
iter:  14 19:45:13 -4527.934623c -5.17  -3.43
iter:  15 19:46:04 -4527.922256c -5.60  -3.63
iter:  16 19:46:57 -4527.926613c -6.23  -3.58
iter:  17 19:47:49 -4527.931306c -5.69  -3.76
iter:  18 19:48:39 -4527.927004c -5.65  -3.87
iter:  19 19:49:30 -4527.930052c -6.46  -4.02c
iter:  20 19:50:30 -4527.926883c -6.95  -4.13c
iter:  21 19:51:25 -4527.928721c -6.57  -4.14c
iter:  22 19:52:19 -4527.928798c -7.48c -4.41c

Converged after 22 iterations.

Dipole moment: (13.322457, 11.542554, 0.487572) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.202571
Potential:     -531.951413
External:        +0.000000
XC:            -4492.109409
Entropy (-ST):   -0.634039
Local:           -0.753528
--------------------------
Free energy:   -4528.245818
Extrapolated:  -4527.928798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61741    1.20986
  0   338      0.73265    0.65201
  0   339      0.77563    0.47874
  0   340      0.82118    0.33273

  1   337      0.38273    1.88238
  1   338      0.44858    1.78458
  1   339      0.47321    1.73248
  1   340      0.56671    1.43542


Fermi level: 0.66002

No gap

Forces in eV/Ang:
  0 Cu    0.03085   -0.01118   -0.00525
  1 Cu   -0.00268   -0.01850    0.01394
  2 Cu    0.00453    0.00275    0.00861
  3 Cu    0.01255    0.00903    0.00370
  4 Cu   -0.01316    0.01030   -0.01347
  5 Cu    0.00150    0.01449   -0.00852
  6 Cu   -0.00148   -0.02050   -0.00733
  7 Cu    0.00298    0.01380   -0.01935
  8 Cu    0.00475    0.00695    0.01869
  9 Cu    0.00100    0.00381    0.00898
 10 Cu    0.02473    0.00474    0.01450
 11 Cu   -0.00319   -0.00077    0.00629
 12 Cu   -0.00392   -0.01124    0.02616
 13 Cu    0.01091    0.00813    0.01642
 14 Cu    0.00161   -0.00571    0.01046
 15 Cu   -0.00142    0.00111    0.02310
 16 Cu    0.00438    0.01297    0.00193
 17 Cu    0.00188    0.00085   -0.01109
 18 Cu   -0.00957    0.01510   -0.01709
 19 Cu   -0.00390   -0.00034    0.00919
 20 Cu   -0.01343    0.01575   -0.01019
 21 Cu   -0.02255    0.00403    0.00504
 22 Cu   -0.01934    0.00789    0.00119
 23 Cu   -0.00051   -0.00103   -0.00079
 24 Cu   -0.01470    0.00290    0.00866
 25 Cu    0.00588    0.00269   -0.01727
 26 Cu    0.00884   -0.01727    0.00210
 27 Cu    0.01333   -0.00130   -0.00969
 28 Cu   -0.00812    0.01629    0.01264
 29 Cu    0.02059   -0.00505   -0.00349
 30 Cu    0.00553    0.01108    0.01541
 31 Cu    0.01887    0.00073    0.00752
 32 Cu   -0.00101   -0.00639   -0.00194
 33 Cu   -0.00360   -0.01839    0.00001
 34 Cu   -0.00743   -0.01632   -0.00190
 35 Cu   -0.00215   -0.00312    0.00780
 36 Cu   -0.01134    0.01249    0.02030
 37 Cu    0.01943    0.01339   -0.01419
 38 Cu   -0.00667   -0.00216    0.00059
 39 Cu   -0.01589   -0.00864    0.00226
 40 Cu    0.00985   -0.01694    0.00214
 41 Cu   -0.00628   -0.01677    0.00910
 42 Cu   -0.00525    0.00133    0.01004
 43 Cu   -0.00951    0.00798    0.01093
 44 Cu   -0.02643   -0.01310    0.02057
 45 Cu    0.00381   -0.00924    0.00211
 46 Cu   -0.00166    0.01830   -0.00566
 47 Cu    0.00358   -0.00346    0.00286
 48 Cu   -0.00562   -0.00728   -0.01948
 49 Cu    0.00810    0.01238   -0.01290
 50 Cu    0.00310   -0.00128    0.01079
 51 Cu    0.00146   -0.00797    0.01204
 52 Cu   -0.00442    0.00425   -0.00747
 53 Cu   -0.02535   -0.00384    0.01796
 54 Cl    0.01187    0.06084   -0.00175
 55 Cl    0.00765    0.01917    0.00528
 56 Cl    0.00308   -0.00624    0.00629
 57 Cl   -0.00841   -0.00392   -0.00582
 58 Cl   -0.00794   -0.01040    0.01773
 59 Cl   -0.00917    0.01055   -0.02799
 60 Cl    0.00723   -0.00318   -0.00848
 61 Cl   -0.00623    0.01355   -0.02796
 62 Cl    0.00064   -0.00302   -0.00626
 63 Cl   -0.00600   -0.00967   -0.03005
 64 Cl   -0.01194   -0.05073    0.02447
 65 Cl    0.04385   -0.03434    0.00338

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.857518    0.085060   10.228347    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.140433    2.351568   10.262256    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.245930    0.074899   10.148045    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.563710    2.324608   10.238694    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.852518    3.114223   12.290110    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.529478    0.815885   12.269403    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.485247    3.117580   12.257352    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.152726    0.830021   12.299938    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.464987    1.587465   14.402151    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.774038    3.863367   14.398956    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.837749    1.595507   14.426164    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.166038    3.859721   14.405038    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.856399    0.077404   16.560339    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.164281    2.340918   16.561338    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.235133    0.080152   16.526851    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.544010    2.343309   16.538818    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.857861    3.081175   18.685790    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.568351    0.849044   18.692296    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.505372    3.075945   18.694091    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.177973    0.831400   18.763032    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.510107    1.597388   20.937586    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.803792    3.857538   20.777452    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.864413    1.586609   20.933549    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.197815    3.885612   20.716990    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.625692    2.753130    4.988372    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.841486    4.593331   10.187658    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.159572    5.370576   12.259951    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.768457    5.353410   12.254735    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.086410    6.125983   14.407754    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.468300    6.122958   14.404683    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.472708    4.606401   16.549562    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.849360    4.613039   16.531383    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.174756    5.368571   18.655870    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.819111    5.363268   18.689976    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.117927    6.105333   20.950102    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.472095    6.109175   20.724352    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.881789    0.060025    6.916275    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.769532    2.356601   10.041368    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.050099    3.122489   12.228480    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.756621    0.851085   12.207176    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.086199    1.603314   14.380626    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.390794    3.856458   14.392043    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.469750    0.076334   16.562304    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.779929    2.340735   16.519376    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.103592    3.102354   18.643337    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.787202    0.854193   18.683779    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.110172    1.573601   20.773068    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.430297    3.854975   20.779423    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.075760    4.613428   10.079121    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.365907    5.378387   12.230093    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.690953    6.135171   14.376468    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.087925    4.612896   16.523520    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.389625    5.360581   18.697204    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.753853    6.102588   20.723258    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.011860    2.139974   26.058822    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.517682    4.859767    5.036666    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.114940    3.081828   22.638308    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.180132    2.355531    8.285871    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.212681    5.892252    8.211581    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.457442   -0.309631   22.761592    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.011575    2.869426   22.730094    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.657459    2.665883    8.162808    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.260211    5.830017    8.330825    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.992673   -0.094650   22.746029    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.129369    4.123925   25.723735    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.725054    0.580650    4.946585    ( 0.0000,  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 19:53:38 -4527.916732  -3.93
iter:   2 19:54:29 -4528.187212  -3.75  -3.02
iter:   3 19:55:19 -4527.971724c -4.27  -2.80
iter:   4 19:56:08 -4527.957305c -5.24  -3.27
iter:   5 19:56:58 -4527.941774c -5.79  -3.40
iter:   6 19:57:48 -4527.912230c -5.12  -3.60
iter:   7 19:58:37 -4527.941246c -5.29  -3.31
iter:   8 19:59:30 -4527.943383c -5.72  -3.67
iter:   9 20:00:19 -4527.938309c -6.68  -3.67
iter:  10 20:01:09 -4527.925476c -5.89  -3.80
iter:  11 20:01:58 -4527.925922c -6.58  -3.98
iter:  12 20:02:49 -4527.930044c -6.82  -4.21c
iter:  13 20:03:38 -4527.929803c -7.79c -4.48c

Converged after 13 iterations.

Dipole moment: (13.598483, 11.635153, 0.492676) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.255862
Potential:     -531.953398
External:        +0.000000
XC:            -4492.158161
Entropy (-ST):   -0.633061
Local:           -0.757576
--------------------------
Free energy:   -4528.246334
Extrapolated:  -4527.929803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61810    1.20835
  0   338      0.73291    0.65251
  0   339      0.77628    0.47776
  0   340      0.82232    0.33062

  1   337      0.38199    1.88361
  1   338      0.44856    1.78534
  1   339      0.47258    1.73479
  1   340      0.56725    1.43473


Fermi level: 0.66039

No gap

Forces in eV/Ang:
  0 Cu    0.02836   -0.01022   -0.00610
  1 Cu    0.00385   -0.01559    0.00596
  2 Cu    0.00695   -0.00128    0.00816
  3 Cu    0.01028    0.01007   -0.00588
  4 Cu   -0.00665    0.01018   -0.01145
  5 Cu    0.00313    0.00903   -0.00282
  6 Cu   -0.00194   -0.01655   -0.00641
  7 Cu    0.00561    0.01239   -0.01138
  8 Cu    0.00678    0.00542    0.01394
  9 Cu    0.00021    0.00220    0.00687
 10 Cu    0.01946    0.00347    0.01495
 11 Cu   -0.00202   -0.00028    0.00305
 12 Cu   -0.00457   -0.00746    0.01891
 13 Cu    0.00876    0.00529    0.00973
 14 Cu    0.00187   -0.00410    0.00743
 15 Cu   -0.00262   -0.00041    0.01698
 16 Cu    0.00278    0.00876    0.00153
 17 Cu    0.00225   -0.00060   -0.00570
 18 Cu   -0.00779    0.01216   -0.01387
 19 Cu   -0.00534   -0.00035    0.00915
 20 Cu   -0.01225    0.01116   -0.00718
 21 Cu   -0.02082    0.00378    0.00578
 22 Cu   -0.01983    0.00633   -0.00005
 23 Cu   -0.00219    0.00123   -0.00039
 24 Cu   -0.01112   -0.00021   -0.00387
 25 Cu    0.00608    0.00548   -0.01354
 26 Cu    0.00895   -0.01635    0.00033
 27 Cu    0.01185   -0.00356   -0.01045
 28 Cu   -0.00503    0.01360    0.00885
 29 Cu    0.01674   -0.00498   -0.00326
 30 Cu    0.00553    0.00712    0.01224
 31 Cu    0.01368   -0.00161    0.00321
 32 Cu   -0.00059   -0.00372   -0.00082
 33 Cu   -0.00426   -0.01129   -0.00133
 34 Cu   -0.00575   -0.01366   -0.00479
 35 Cu   -0.00804   -0.00284    0.00185
 36 Cu   -0.01484    0.01296    0.01980
 37 Cu    0.01205    0.01375   -0.01134
 38 Cu   -0.00581   -0.00238   -0.00306
 39 Cu   -0.01165   -0.00475    0.00449
 40 Cu    0.00789   -0.01350    0.00289
 41 Cu   -0.00552   -0.01336    0.00844
 42 Cu   -0.00469    0.00193    0.00526
 43 Cu   -0.00789    0.00751    0.00704
 44 Cu   -0.01948   -0.01009    0.01220
 45 Cu    0.00100   -0.00953    0.00006
 46 Cu   -0.00135    0.01151   -0.00490
 47 Cu    0.00359   -0.00175    0.00475
 48 Cu   -0.00401   -0.00598   -0.02304
 49 Cu    0.00679    0.00923   -0.01007
 50 Cu    0.00321    0.00069    0.00417
 51 Cu    0.00032   -0.00315    0.00775
 52 Cu   -0.00578    0.00173   -0.00785
 53 Cu   -0.01484   -0.00243    0.01284
 54 Cl    0.01353    0.02293   -0.01501
 55 Cl    0.01168    0.00511   -0.01993
 56 Cl    0.00404   -0.00586    0.01517
 57 Cl   -0.02282   -0.01172   -0.00429
 58 Cl   -0.00032   -0.00592    0.00597
 59 Cl   -0.01170    0.01301   -0.01213
 60 Cl    0.01509   -0.00313   -0.00302
 61 Cl   -0.00068    0.01903   -0.02609
 62 Cl    0.00370   -0.00372   -0.00905
 63 Cl   -0.01447   -0.00016   -0.01397
 64 Cl   -0.00750   -0.02607   -0.03164
 65 Cl    0.03879   -0.00872    0.00255

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.860495    0.084020   10.226807    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.139927    2.350046   10.264431    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.247355    0.074884   10.148828    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.564266    2.325686   10.231777    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.852384    3.114839   12.289010    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.531864    0.817070   12.267371    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.487135    3.115743   12.256186    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.155000    0.829749   12.301234    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.466148    1.587797   14.403936    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.774810    3.863501   14.398280    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.839234    1.595672   14.427672    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.166472    3.859786   14.405022    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.855129    0.076932   16.562033    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.164087    2.341017   16.563163    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.235226    0.080723   16.526546    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.543172    2.343586   16.540226    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.857691    3.082233   18.687842    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.568727    0.850445   18.692878    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.505513    3.077736   18.693891    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.177127    0.832230   18.764641    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.510317    1.599241   20.933875    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.802975    3.859599   20.780941    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.862464    1.587185   20.937233    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.197144    3.886987   20.716674    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.619282    2.752502    4.993145    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.843567    4.593459   10.188184    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.162701    5.368681   12.259715    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.771480    5.352939   12.252717    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.086922    6.126609   14.409300    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.470148    6.123064   14.402924    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.472758    4.606516   16.549579    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.850148    4.612987   16.531759    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.175208    5.369273   18.654566    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.818333    5.362940   18.689845    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.119314    6.104017   20.946096    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.471553    6.110211   20.723592    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.872382    0.064973    6.920493    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.768937    2.356477   10.035850    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.051269    3.122383   12.224119    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.757225    0.851398   12.207161    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.087563    1.603614   14.379048    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.391033    3.856172   14.392985    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.469021    0.076359   16.563766    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.779016    2.341363   16.519703    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.102902    3.102648   18.646064    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.787788    0.854457   18.683716    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.110785    1.576073   20.775477    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.431998    3.855198   20.783535    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.077414    4.611882   10.076377    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.368376    5.378879   12.229383    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.692192    6.136293   14.376317    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.087223    4.612858   16.524656    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.389037    5.360085   18.696582    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.754749    6.103492   20.722915    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.017336    2.142720   26.058656    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.514020    4.859474    5.037502    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.116212    3.084683   22.643390    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.168856    2.347947    8.283837    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.208438    5.884634    8.211622    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.458384   -0.309274   22.760174    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.019854    2.869113   22.729910    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.650508    2.659242    8.157865    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.254393    5.831224    8.331795    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.990532   -0.092441   22.744356    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.126179    4.120395   25.710438    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.734239    0.580739    4.954278    ( 0.0000,  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 20:04:56 -4528.043120  -3.53
iter:   2 20:05:45 -4529.078398  -2.79  -2.56
iter:   3 20:06:43 -4528.340385  -3.30  -2.46
iter:   4 20:07:34 -4528.188439  -3.97  -2.70
iter:   5 20:08:36 -4528.055742c -4.38  -2.95
iter:   6 20:09:30 -4527.977926c -4.58  -3.08
iter:   7 20:10:29 -4527.915206c -4.52  -3.27
iter:   8 20:11:23 -4527.931626c -5.52  -3.30
iter:   9 20:12:13 -4527.973269c -5.20  -3.73
iter:  10 20:13:02 -4527.926555c -5.15  -3.33
iter:  11 20:13:51 -4527.926823c -6.38  -3.94
iter:  12 20:14:40 -4527.929655c -6.90  -3.96
iter:  13 20:15:30 -4527.928696c -6.71  -4.13c
iter:  14 20:16:23 -4527.930025c -6.70  -4.25c
iter:  15 20:17:13 -4527.929972c -7.24  -4.55c
iter:  16 20:18:13 -4527.930104c -7.38  -4.60c
iter:  17 20:19:12 -4527.930342c -7.58c -4.69c

Converged after 17 iterations.

Dipole moment: (13.796165, 11.371125, 0.498048) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.291255
Potential:     -531.975572
External:        +0.000000
XC:            -4492.168868
Entropy (-ST):   -0.635018
Local:           -0.759648
--------------------------
Free energy:   -4528.247851
Extrapolated:  -4527.930342

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61832    1.20953
  0   338      0.73317    0.65343
  0   339      0.77714    0.47632
  0   340      0.82297    0.33010

  1   337      0.38377    1.88217
  1   338      0.44946    1.78451
  1   339      0.47449    1.73146
  1   340      0.56672    1.43875


Fermi level: 0.66086

No gap

Forces in eV/Ang:
  0 Cu    0.01769   -0.00717    0.00031
  1 Cu    0.00465   -0.01382    0.00933
  2 Cu    0.00189   -0.00265    0.00097
  3 Cu    0.01393    0.00113    0.01478
  4 Cu   -0.01081    0.00218   -0.00659
  5 Cu    0.00241    0.00843   -0.00401
  6 Cu   -0.00216   -0.00878   -0.00167
  7 Cu   -0.00396    0.01089   -0.01097
  8 Cu    0.00520    0.00593    0.00853
  9 Cu    0.00259    0.00164    0.00153
 10 Cu    0.01499    0.00563    0.00772
 11 Cu   -0.00181   -0.00120   -0.00074
 12 Cu    0.00053   -0.00254    0.01225
 13 Cu    0.00573    0.00473    0.00679
 14 Cu    0.00059   -0.00335    0.00334
 15 Cu   -0.00063    0.00146    0.01441
 16 Cu   -0.00008    0.00681   -0.00096
 17 Cu   -0.00176   -0.00061   -0.00247
 18 Cu   -0.00532    0.00566   -0.00862
 19 Cu   -0.00248   -0.00007    0.00307
 20 Cu   -0.01291    0.00559   -0.00162
 21 Cu   -0.01272   -0.00277    0.00195
 22 Cu   -0.00625    0.00300   -0.00194
 23 Cu    0.00012   -0.00151    0.00012
 24 Cu   -0.00308    0.00201   -0.00429
 25 Cu    0.00265    0.00616   -0.01411
 26 Cu    0.00587   -0.00537    0.00180
 27 Cu    0.00728   -0.00296   -0.00375
 28 Cu   -0.00212    0.00841    0.00231
 29 Cu    0.01305   -0.00352   -0.00065
 30 Cu    0.00472    0.00793    0.00456
 31 Cu    0.00821   -0.00033   -0.00050
 32 Cu   -0.00481   -0.00210    0.00553
 33 Cu   -0.00097   -0.00962    0.00277
 34 Cu   -0.00957   -0.00218    0.00303
 35 Cu   -0.00419   -0.00150    0.00270
 36 Cu    0.00244    0.00886   -0.00414
 37 Cu    0.00794    0.00709   -0.00879
 38 Cu   -0.00272   -0.00400    0.00428
 39 Cu   -0.00428   -0.00758   -0.00234
 40 Cu    0.00789   -0.01108    0.00387
 41 Cu   -0.00506   -0.01021   -0.00056
 42 Cu   -0.00101    0.00130    0.00150
 43 Cu    0.00072    0.00486    0.00564
 44 Cu   -0.01741   -0.00941    0.01125
 45 Cu   -0.00059   -0.00602    0.00199
 46 Cu   -0.00819    0.01116   -0.00633
 47 Cu   -0.00558    0.00033   -0.00295
 48 Cu   -0.00244   -0.00239   -0.01202
 49 Cu    0.00030    0.00607   -0.00587
 50 Cu    0.00202   -0.00588    0.00309
 51 Cu    0.00530   -0.00547    0.00332
 52 Cu   -0.00030    0.00247   -0.00059
 53 Cu   -0.01913    0.00096    0.01217
 54 Cl    0.00784   -0.04836   -0.00052
 55 Cl    0.00500    0.01597   -0.00166
 56 Cl    0.00396   -0.01125   -0.00877
 57 Cl   -0.00466    0.00038    0.00899
 58 Cl   -0.00786    0.00017    0.01213
 59 Cl   -0.01023    0.01354   -0.02235
 60 Cl    0.00249   -0.00180   -0.00977
 61 Cl   -0.00405    0.01082   -0.01904
 62 Cl    0.00615    0.00639    0.01526
 63 Cl   -0.00565   -0.00848   -0.02631
 64 Cl   -0.00839    0.05264   -0.01170
 65 Cl    0.01865   -0.02903    0.02524

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.870313    0.085497   10.225477    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.142319    2.352287   10.264076    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.254099    0.072658   10.153201    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.569066    2.325794   10.228402    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.852264    3.115906   12.286849    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.535067    0.818576   12.265567    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.489198    3.112580   12.256419    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.157567    0.832130   12.299961    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.466252    1.587848   14.406932    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.774248    3.863686   14.397783    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.840752    1.595936   14.428985    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.165517    3.859031   14.406423    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.852043    0.075415   16.564239    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.161751    2.340602   16.565965    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.232908    0.080193   16.526900    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.540171    2.343052   16.542112    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.855043    3.083004   18.689886    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.566985    0.850595   18.692650    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.502702    3.078953   18.693016    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.174345    0.832409   18.767891    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.507135    1.601679   20.931987    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.799096    3.860831   20.783300    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.858370    1.587405   20.940197    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.194293    3.887035   20.716744    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.617896    2.752233    4.996303    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.845912    4.596929   10.185140    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.165291    5.364664   12.260908    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.774093    5.352238   12.248904    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.085606    6.127748   14.409436    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.471144    6.122391   14.400760    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.471209    4.607213   16.550463    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.849286    4.612190   16.533042    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.172622    5.368653   18.654612    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815830    5.361075   18.690407    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.117597    6.101982   20.944959    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.468424    6.109226   20.722587    ( 0.0000,  0.0000,  0.0000)
  36 Cu     4.883065    0.061843    6.926410    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.775119    2.352422   10.035464    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.052703    3.121516   12.221867    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.758408    0.848876   12.208625    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.088072    1.602107   14.378271    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.389649    3.854551   14.393357    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.465745    0.075772   16.566149    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.775990    2.341627   16.520527    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.098809    3.101236   18.649022    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.786030    0.853856   18.684881    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.109245    1.578842   20.775943    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.430821    3.854869   20.787060    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.078046    4.608116   10.072231    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.369803    5.379670   12.227158    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.691449    6.135448   14.377533    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.085176    4.611711   16.525490    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.385968    5.359366   18.696626    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.751685    6.103632   20.722326    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.017067    2.138563   26.035103    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.519365    4.860439    5.040981    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.111101    3.082875   22.646545    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.172514    2.344084    8.285785    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.213907    5.884851    8.212228    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.451099   -0.300453   22.756941    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.021900    2.871172   22.731142    ( 0.0000,  0.0000,  0.0000)
  61 Cl     8.660851    2.671187    8.151395    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.264396    5.834908    8.332060    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.981514   -0.099782   22.739109    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.124565    4.123346   25.710135    ( 0.0000,  0.0000,  0.0000)
  65 Cl     5.739122    0.576836    4.957761    ( 0.0000,  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 20:20:28 -4527.952455  -3.45
iter:   2 20:21:17 -4528.035390  -3.84  -2.90
iter:   3 20:22:05 -4527.941249c -4.83  -3.02
iter:   4 20:22:55 -4527.946842c -4.97  -3.36
iter:   5 20:23:45 -4527.914631c -4.84  -3.30
iter:   6 20:24:34 -4527.915893c -6.25  -3.22
iter:   7 20:25:24 -4527.928107c -5.53  -3.30
iter:   8 20:26:20 -4527.930612c -5.83  -3.78
iter:   9 20:27:25 -4527.931596c -6.08  -3.91
iter:  10 20:28:19 -4527.935064c -6.06  -3.95
iter:  11 20:29:08 -4527.931204c -6.13  -3.85
iter:  12 20:29:56 -4527.932267c -7.19  -4.36c
iter:  13 20:30:49 -4527.932020c -6.51  -4.45c
iter:  14 20:31:42 -4527.931867c -7.23  -4.54c
iter:  15 20:32:39 -4527.931560c -7.72c -4.67c

Converged after 15 iterations.

Dipole moment: (13.490224, 12.003517, 0.505419) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +497.125420
Potential:     -531.833692
External:        +0.000000
XC:            -4492.141445
Entropy (-ST):   -0.635662
Local:           -0.764011
--------------------------
Free energy:   -4528.249391
Extrapolated:  -4527.931560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61964    1.21072
  0   338      0.73465    0.65377
  0   339      0.77844    0.47726
  0   340      0.82398    0.33163

  1   337      0.38574    1.88171
  1   338      0.45062    1.78529
  1   339      0.47652    1.73036
  1   340      0.56928    1.43470


Fermi level: 0.66242

No gap

Forces in eV/Ang:
  0 Cu    0.00409   -0.00451    0.00797
  1 Cu    0.00593   -0.00652    0.01461
  2 Cu    0.00482    0.00303   -0.00255
  3 Cu    0.00132    0.00103   -0.00201
  4 Cu   -0.00527    0.00261    0.00286
  5 Cu    0.00237   -0.00164    0.00297
  6 Cu   -0.00094    0.00186    0.00315
  7 Cu   -0.00727    0.00222    0.00491
  8 Cu    0.00619    0.00295    0.00017
  9 Cu    0.00563   -0.00062   -0.00061
 10 Cu    0.00545    0.00483    0.00456
 11 Cu    0.00099   -0.00177   -0.00396
 12 Cu    0.00636    0.00419    0.00307
 13 Cu    0.00375    0.00327    0.00161
 14 Cu    0.00110   -0.00106   -0.00127
 15 Cu    0.00357    0.00272    0.00859
 16 Cu   -0.00454    0.00072   -0.00172
 17 Cu   -0.00422   -0.00222    0.00382
 18 Cu   -0.00350   -0.00179   -0.00178
 19 Cu   -0.00250   -0.00154   -0.00604
 20 Cu   -0.01040   -0.00200    0.00014
 21 Cu   -0.00457   -0.00741    0.00060
 22 Cu    0.00221    0.00066   -0.00285
 23 Cu   -0.00099   -0.00202    0.00141
 24 Cu    0.00269   -0.02002   -0.00328
 25 Cu   -0.00194   -0.00636   -0.00153
 26 Cu    0.00269    0.00524    0.00116
 27 Cu    0.00239   -0.00222    0.00361
 28 Cu    0.00459    0.00098   -0.00052
 29 Cu    0.00795    0.00033    0.00540
 30 Cu    0.00395    0.00401   -0.00418
 31 Cu    0.00043    0.00002   -0.00538
 32 Cu   -0.00466    0.00297    0.00514
 33 Cu    0.00194   -0.00113    0.00410
 34 Cu   -0.01537    0.00651    0.00149
 35 Cu   -0.00795    0.00431   -0.00638
 36 Cu   -0.00014    0.01268   -0.01076
 37 Cu   -0.00255    0.00574   -0.00948
 38 Cu   -0.00096   -0.00416    0.00776
 39 Cu    0.00261   -0.00522   -0.00351
 40 Cu    0.00655   -0.00627    0.00784
 41 Cu   -0.00191   -0.00285   -0.00496
 42 Cu    0.00358    0.00114   -0.00416
 43 Cu    0.00924    0.00160    0.00303
 44 Cu   -0.00756   -0.00188    0.00516
 45 Cu   -0.00402   -0.00270   -0.00172
 46 Cu   -0.01449   -0.00242   -0.00668
 47 Cu   -0.01385    0.00140   -0.00771
 48 Cu    0.00477   -0.00449   -0.00680
 49 Cu   -0.00401    0.00094   -0.00109
 50 Cu    0.00135   -0.00834    0.00041
 51 Cu    0.00822   -0.00410   -0.00051
 52 Cu    0.00091   -0.00013    0.00170
 53 Cu   -0.00437    0.00039   -0.00539
 54 Cl    0.00947    0.00809   -0.01520
 55 Cl   -0.00216    0.00182   -0.00142
 56 Cl    0.00562   -0.00606   -0.01629
 57 Cl    0.01223    0.00196   -0.00340
 58 Cl   -0.01003    0.00164   -0.00514
 59 Cl   -0.00804    0.01153   -0.00218
 60 Cl   -0.00096   -0.00477   -0.01074
 61 Cl   -0.00206    0.00040    0.01218
 62 Cl    0.00719    0.00544    0.00422
 63 Cl   -0.01190    0.00067    0.00689
 64 Cl   -0.01015   -0.00524    0.01132
 65 Cl    0.01953    0.00939    0.01830

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   639.000   638.995   0.5% |
 Symmetrize density:                         0.005     0.005   0.0% |
Forces:                                   2662.039  2662.039   2.0% ||
Hamiltonian:                               980.453     2.257   0.0% |
 Atomic:                                    42.687    11.792   0.0% |
  XC Correction:                            30.895    30.895   0.0% |
 Calculate atomic Hamiltonians:            261.133   261.133   0.2% |
 Communicate:                                2.722     2.722   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.660     0.660   0.0% |
 XC 3D grid:                               670.993    92.993   0.1% |
  VdW-DF integral:                         578.000    25.745   0.0% |
   Convolution:                             42.487    42.487   0.0% |
   FFT:                                     20.440    20.440   0.0% |
   gather:                                 196.675   196.675   0.1% |
   hmm1:                                    13.440    13.440   0.0% |
   hmm2:                                    30.855    30.855   0.0% |
   iFFT:                                    21.147    21.147   0.0% |
   potential:                              221.767     2.537   0.0% |
    collect:                                31.088    31.088   0.0% |
    p1:                                    101.863   101.863   0.1% |
    p2:                                     43.265    43.265   0.0% |
    sum:                                    43.013    43.013   0.0% |
   splines:                                  5.444     5.444   0.0% |
LCAO initialization:                       254.520     0.699   0.0% |
 LCAO eigensolver:                          14.657     0.002   0.0% |
  Blacs Orbital Layouts:                     1.586     0.001   0.0% |
   General diagonalize:                      1.561     1.561   0.0% |
   Redistribute coefs:                       0.019     0.019   0.0% |
   Send coefs to domains:                    0.004     0.004   0.0% |
  Calculate projections:                     0.005     0.005   0.0% |
  Distribute overlap matrix:                12.739     0.001   0.0% |
   Scalapack redistribute:                   0.018     0.018   0.0% |
   blocked summation:                       12.720    12.720   0.0% |
  Potential matrix:                          0.228     0.228   0.0% |
  SparseAtomicCorrection:                    0.011     0.011   0.0% |
  Sum over cells:                            0.086     0.086   0.0% |
 LCAO to grid:                             236.781   236.781   0.2% |
 Set positions (LCAO WFS):                   2.382     0.012   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.410     0.410   0.0% |
  Scalapack redistribute:                    0.021     0.021   0.0% |
  blocked summation:                         1.789     1.789   0.0% |
  mktci:                                     0.147     0.147   0.0% |
PWDescriptor:                                0.861     0.861   0.0% |
Redistribute:                                0.246     0.246   0.0% |
SCF-cycle:                               129578.887  3461.402   2.6% ||
 Davidson:                               94732.778 21807.997  16.2% |-----|
  Apply H:                               10877.007 10704.886   7.9% |--|
   HMM T:                                  172.121   172.121   0.1% |
  Subspace diag:                         16891.690     0.515   0.0% |
   calc_h_matrix:                        13057.186  2364.155   1.8% ||
    Apply H:                             10693.032 10503.191   7.8% |--|
     HMM T:                                189.840   189.840   0.1% |
   diagonalize:                            449.903   449.903   0.3% |
   rotate_psi:                            3384.085  3384.085   2.5% ||
  calc. matrices:                        36083.528 14897.709  11.1% |---|
   Apply H:                              21185.820 20843.965  15.5% |-----|
    HMM T:                                 341.854   341.854   0.3% |
  diagonalize:                            3078.754  3078.754   2.3% ||
  rotate_psi:                             5993.802  5993.802   4.4% |-|
 Density:                                12011.487     0.114   0.0% |
  Atomic density matrices:                  43.170    43.170   0.0% |
  Mix:                                    5862.464  5862.464   4.3% |-|
  Multipole moments:                         2.354     2.354   0.0% |
  Pseudo density:                         6103.385  6103.284   4.5% |-|
   Symmetrize density:                       0.101     0.101   0.0% |
 Hamiltonian:                            18933.258    41.083   0.0% |
  Atomic:                                  829.836   257.578   0.2% |
   XC Correction:                          572.258   572.258   0.4% |
  Calculate atomic Hamiltonians:          4878.917  4878.917   3.6% ||
  Communicate:                              92.575    92.575   0.1% |
  Poisson:                                  11.759    11.759   0.0% |
  XC 3D grid:                            13079.088  1780.619   1.3% ||
   VdW-DF integral:                      11298.469   472.091   0.4% |
    Convolution:                           771.142   771.142   0.6% |
    FFT:                                   376.921   376.921   0.3% |
    gather:                               4273.021  4273.021   3.2% ||
    hmm1:                                  259.454   259.454   0.2% |
    hmm2:                                  567.619   567.619   0.4% |
    iFFT:                                  386.398   386.398   0.3% |
    potential:                            4191.798    47.774   0.0% |
     collect:                              607.752   607.752   0.5% |
     p1:                                  1886.101  1886.101   1.4% ||
     p2:                                   794.213   794.213   0.6% |
     sum:                                  855.958   855.958   0.6% |
    splines:                                 0.026     0.026   0.0% |
 Orthonormalize:                           439.963     0.049   0.0% |
  calc_s_matrix:                            60.470    60.470   0.0% |
  inverse-cholesky:                         12.816    12.816   0.0% |
  projections:                             275.429   275.429   0.2% |
  rotate_psi_s:                             91.199    91.199   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     673.613   673.613   0.5% |
-------------------------------------------------------------------
Total:                                             134789.621 100.0%

Memory usage: 1.27 GiB
Date: Sun Nov 20 20:33:00 2022
