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

User:   thorkong@node030.cluster
Date:   Mon Oct 17 14:07:09 2022
Arch:   x86_64
Pid:    16359
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: -2632037.589752

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: 243.84 MiB
  Calculator: 819.17 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: 764.57 MiB
      Arrays psit_nG: 357.27 MiB
      Eigensolver: 389.40 MiB
      Projections: 1.93 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: 70
Number of atomic orbitals: 1018
Number of bands in calculation: 428
Number of valence electrons: 706
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:13:20 -5689.266236
iter:   2 14:14:12 -5976.912738  +1.93  -0.55
iter:   3 14:15:15 -5120.260958  +1.88  -0.54
iter:   4 14:16:24 -6747.362780  +1.60  -0.78
iter:   5 14:17:23 -5050.104214  +0.23  -0.46
iter:   6 14:18:40 -4749.248453  +1.42  -0.90
iter:   7 14:19:31 -4903.419315  -0.25  -1.27
iter:   8 14:20:23 -4733.892789  -0.99  -0.99
iter:   9 14:21:14 -4665.959333  -1.35  -1.22
iter:  10 14:22:08 -4664.096892  -1.36  -1.48
iter:  11 14:23:00 -4676.502662  -1.75  -1.44
iter:  12 14:23:52 -4672.863508  -2.97  -1.44
iter:  13 14:24:44 -4662.672207  -2.56  -1.46
iter:  14 14:25:37 -4673.922451  -1.53  -1.52
iter:  15 14:26:28 -4650.360686  -2.33  -1.38
iter:  16 14:27:14 -4652.971976  -2.30  -1.65
iter:  17 14:27:58 -4649.058117  -2.81  -1.58
iter:  18 14:28:47 -4648.500811  -2.46  -1.72
iter:  19 14:29:40 -4648.204383  -2.73  -1.81
iter:  20 14:30:33 -4648.421437c -3.07  -1.91
iter:  21 14:31:25 -4648.084753c -3.11  -1.99
iter:  22 14:32:18 -4649.723170  -3.18  -2.04
iter:  23 14:33:10 -4647.738316  -3.41  -1.91
iter:  24 14:34:04 -4647.698782  -3.63  -2.29
iter:  25 14:34:55 -4647.657725c -3.89  -2.49
iter:  26 14:35:43 -4647.632021c -4.12  -2.62
iter:  27 14:36:35 -4647.635266c -4.81  -2.84
iter:  28 14:37:36 -4647.623024c -4.21  -2.82
iter:  29 14:38:30 -4647.630287c -4.38  -2.90
iter:  30 14:39:23 -4647.620038c -5.49  -2.86
iter:  31 14:40:15 -4647.614230c -5.04  -2.98
iter:  32 14:41:08 -4647.611070c -4.92  -3.14
iter:  33 14:41:57 -4647.612685c -5.63  -3.35
iter:  34 14:42:50 -4647.610581c -5.54  -3.42
iter:  35 14:43:41 -4647.610081c -6.20  -3.41
iter:  36 14:44:35 -4647.610338c -6.23  -3.69
iter:  37 14:45:28 -4647.610409c -6.90  -3.79
iter:  38 14:46:20 -4647.610624c -6.88  -3.88
iter:  39 14:47:14 -4647.610115c -6.48  -3.90
iter:  40 14:48:06 -4647.610552c -6.86  -3.95
iter:  41 14:49:00 -4647.610330c -6.97  -4.08c
iter:  42 14:49:54 -4647.610588c -7.35  -4.24c
iter:  43 14:50:45 -4647.610498c -8.27c -4.30c

Converged after 43 iterations.

Dipole moment: (-25.848175, -22.153380, -0.217591) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +645.117118
Potential:     -630.779972
External:        +0.000000
XC:            -4660.565892
Entropy (-ST):   -0.897051
Local:           -0.933227
--------------------------
Free energy:   -4648.059023
Extrapolated:  -4647.610498

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.52662    1.14439
  0   352      1.53504    1.10294
  0   353      1.57161    0.92061
  0   354      1.58626    0.84839

  1   351      1.23878    1.91932
  1   352      1.36738    1.73595
  1   353      1.58184    0.87006
  1   354      1.67733    0.45720


Fermi level: 1.55570

No gap

Forces in eV/Ang:
  0 Cu   -0.04089   -0.25038    0.25417
  1 Cu    0.15316    0.17710    0.45046
  2 Cu    0.08506   -0.32962    0.26822
  3 Cu    0.29050    0.09459    0.62201
  4 Cu   -0.04882    0.01515   -0.05779
  5 Cu   -0.03980    0.00775   -0.09225
  6 Cu   -0.01518   -0.05818   -0.07375
  7 Cu    0.03373   -0.04784    0.06374
  8 Cu    0.02088   -0.01333    0.03634
  9 Cu    0.00623    0.00023   -0.03061
 10 Cu    0.00405    0.00343   -0.01713
 11 Cu    0.00200   -0.00147   -0.02723
 12 Cu   -0.01195   -0.00142   -0.05299
 13 Cu   -0.00583   -0.00231    0.00730
 14 Cu    0.00620   -0.01063    0.00084
 15 Cu   -0.00788   -0.00591   -0.04873
 16 Cu   -0.04124    0.03115   -0.01800
 17 Cu    0.05822    0.00376    0.12609
 18 Cu   -0.01097    0.04261    0.03748
 19 Cu   -0.04272   -0.05633    0.06003
 20 Cu    0.13791    0.01531   -0.14512
 21 Cu   -0.03207   -0.07714   -0.27229
 22 Cu    0.13201   -0.18779   -0.03994
 23 Cu    0.16557    0.09122   -0.18372
 24 Cu   -0.04382   -0.09325    0.14098
 25 Cu    0.15194   -0.08494    0.04663
 26 Cu   -0.03790    0.03325   -0.03223
 27 Cu    0.04554    0.08559   -0.11510
 28 Cu    0.01231   -0.01111    0.05650
 29 Cu   -0.00535   -0.01290   -0.00356
 30 Cu   -0.00705    0.01278   -0.01476
 31 Cu    0.01583    0.01303   -0.03557
 32 Cu   -0.00711   -0.03236    0.14023
 33 Cu   -0.00933    0.04108    0.01028
 34 Cu   -0.04087   -0.03724    0.05353
 35 Cu    0.04753   -0.03055   -0.04731
 36 Cu   -0.00608    0.01711    0.10385
 37 Cu   -0.35034   -0.02378    0.60976
 38 Cu    0.04094   -0.02145    0.00401
 39 Cu   -0.01305    0.01429   -0.13667
 40 Cu   -0.02059   -0.01530    0.01829
 41 Cu   -0.00961    0.00589    0.03596
 42 Cu   -0.00143    0.00177   -0.00148
 43 Cu    0.01295    0.01019    0.04254
 44 Cu    0.07125    0.00759    0.08032
 45 Cu    0.02537   -0.03749    0.05582
 46 Cu   -0.14915    0.10486    0.01354
 47 Cu   -0.16726    0.01518   -0.05120
 48 Cu   -0.17496    0.26889    0.04277
 49 Cu   -0.03451    0.01652   -0.09598
 50 Cu   -0.00197    0.01393    0.00779
 51 Cu   -0.01779   -0.00754    0.00796
 52 Cu    0.03022   -0.03668    0.10790
 53 Cu   -0.16447    0.20648   -0.02299
 54 Cl   -0.11558   -1.36391   -0.46293
 55 Cl    1.06077    1.43086    0.19146
 56 Cl   -0.67823    0.60345    0.20647
 57 Cl    0.24410   -1.92441   -1.49400
 58 Cl   -1.64959   -1.16024   -0.05050
 59 Cl    1.33184    0.69030    0.25253
 60 Cl    0.41017   -0.71751    0.33670
 61 Cl   -1.01754    0.83952   -0.56245
 62 Cl    1.34011   -2.79279   -0.34680
 63 Cl   -1.24820    1.09342    0.20968
 64 Cl    0.40109   -1.20386   -0.48637
 65 Cl   -3.00996    4.50319    0.31634
 66 Cl    1.85153   -1.95733    0.44366
 67 Cl    0.20071    1.31595    0.02615
 68 Cl   -0.32127   -0.49488    0.22384
 69 Cl    1.20894    1.27215   -0.67854

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.882655   -0.020958   10.043047    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.181133    2.213918    9.984629    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.271914   -0.006823   10.045844    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.573787    2.253647   10.063867    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.904036    3.014225   12.130601    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.585789    0.751483   12.152583    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.501040    3.019191   12.121517    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204967    0.770387   12.122357    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510579    1.510772   14.274899    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817979    3.779210   14.271837    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895806    1.507232   14.282213    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204819    3.779043   14.274589    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897882   -0.006257   16.437302    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202613    2.263401   16.411518    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271402   -0.002075   16.415046    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579917    2.267502   16.416260    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897253    3.020665   18.534218    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.576655    0.759717   18.540210    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.517057    3.018952   18.559219    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.217202    0.767250   18.568128    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.487542    1.473307   20.715979    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.839509    3.823342   20.708025    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.877632    1.505766   20.650024    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.185294    3.797444   20.640309    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.531483    4.555785    9.959309    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.873569    4.530920   10.030929    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211730    5.277431   12.125353    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.801186    5.271756   12.111151    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122340    6.047230   14.246285    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516469    6.046196   14.278080    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510850    4.532296   16.409726    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889218    4.533406   16.405247    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204527    5.282530   18.539692    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814143    5.267337   18.566006    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129848    6.044188   20.652031    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.503069    6.064857   20.646758    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.515415   -0.030284   10.041448    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.825386    2.241080   10.060837    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122910    3.020379   12.150230    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.814919    0.756372   12.144641    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131819    1.509995   14.278908    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440463    3.775342   14.269962    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504045   -0.004548   16.403190    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817208    2.264559   16.409544    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.115741    3.026836   18.556589    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807078    0.761834   18.555555    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.143059    1.504836   20.654546    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.447321    3.786012   20.643717    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.136893    4.532616   10.031891    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442870    5.280162   12.144620    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750324    6.044417   14.267150    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124794    4.535794   16.404024    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.433726    5.288118   18.532091    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.742602    6.037836   20.645419    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.142873    2.614025   22.650167    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.892199    3.419591    8.021921    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.076075    4.930083   23.063546    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.924927    1.056807    7.573377    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.796839    5.700494    7.621469    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.126705    0.318161   23.105720    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.855373    4.903584   23.070203    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.139462    1.136467    7.607258    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.575223    5.787602    7.611425    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.331602    0.233021   23.104141    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.550455    2.573452   22.650540    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.685903    3.115636    8.011011    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.353677    0.954739    8.008991    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.493421    4.984381   23.095024    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.789179    2.624969   23.068077    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.260087    3.438999    7.600062    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:52:31 -4650.670328  -1.81
iter:   2 14:53:24 -4653.828896  -2.63  -2.21
iter:   3 14:54:18 -4651.089207  -2.73  -1.83
iter:   4 14:55:11 -4651.047574  -3.03  -2.09
iter:   5 14:56:06 -4651.054369c -3.53  -2.08
iter:   6 14:57:00 -4649.886304  -3.83  -2.06
iter:   7 14:57:54 -4649.879846  -3.97  -2.60
iter:   8 14:58:45 -4649.821391c -4.30  -2.61
iter:   9 14:59:36 -4649.860622c -4.67  -2.92
iter:  10 15:00:30 -4649.858478c -4.13  -2.71
iter:  11 15:01:24 -4649.803140c -4.83  -2.69
iter:  12 15:02:18 -4649.804571c -5.44  -3.35
iter:  13 15:03:12 -4649.802308c -5.70  -3.40
iter:  14 15:04:06 -4649.802504c -5.66  -3.42
iter:  15 15:05:00 -4649.802168c -5.88  -3.58
iter:  16 15:05:53 -4649.802369c -6.35  -3.75
iter:  17 15:06:47 -4649.802115c -6.34  -3.80
iter:  18 15:07:40 -4649.801973c -6.48  -3.84
iter:  19 15:08:34 -4649.801927c -7.26  -4.04c
iter:  20 15:09:27 -4649.801891c -6.54  -4.17c
iter:  21 15:10:18 -4649.801868c -7.20  -4.40c
iter:  22 15:11:13 -4649.801742c -7.94c -4.49c

Converged after 22 iterations.

Dipole moment: (-35.460218, -23.520474, -0.061848) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +628.511363
Potential:     -619.672004
External:        +0.000000
XC:            -4657.414060
Entropy (-ST):   -0.959383
Local:           -0.747350
--------------------------
Free energy:   -4650.281434
Extrapolated:  -4649.801742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.39409    1.29090
  0   352      1.43806    1.07957
  0   353      1.47550    0.89295
  0   354      1.50632    0.74422

  1   351      1.26817    1.73021
  1   352      1.35466    1.45953
  1   353      1.48795    0.83187
  1   354      1.57913    0.44498


Fermi level: 1.45400

No gap

Forces in eV/Ang:
  0 Cu   -0.07316   -0.14716    0.26201
  1 Cu    0.11370    0.16194    0.24439
  2 Cu    0.06944   -0.15547    0.00584
  3 Cu    0.07547    0.05531    0.11616
  4 Cu   -0.03446    0.02173   -0.00017
  5 Cu   -0.03108   -0.00329   -0.03298
  6 Cu   -0.02030   -0.02824    0.00950
  7 Cu    0.02307   -0.04573    0.08757
  8 Cu    0.01757   -0.01177    0.03147
  9 Cu    0.00314    0.00320   -0.02924
 10 Cu    0.00295    0.00174   -0.01964
 11 Cu    0.00002   -0.00139   -0.02855
 12 Cu   -0.01170    0.00342   -0.03937
 13 Cu   -0.00606   -0.00332    0.01184
 14 Cu    0.00448   -0.01011    0.01785
 15 Cu   -0.00415   -0.00824   -0.03258
 16 Cu   -0.03247    0.01846   -0.01909
 17 Cu    0.04356    0.00598    0.09842
 18 Cu   -0.00870    0.02287   -0.00163
 19 Cu   -0.02393   -0.05030    0.03516
 20 Cu    0.08203   -0.02057   -0.23512
 21 Cu   -0.04799   -0.07590   -0.18438
 22 Cu    0.07711   -0.15577   -0.06563
 23 Cu    0.10798    0.09806   -0.07049
 24 Cu   -0.05765   -0.04932    0.21546
 25 Cu    0.09813   -0.06192   -0.04010
 26 Cu   -0.02144    0.01656   -0.00140
 27 Cu    0.03061    0.05865   -0.04812
 28 Cu    0.01213   -0.01071    0.05321
 29 Cu   -0.00419   -0.00948   -0.00682
 30 Cu   -0.00848    0.00990   -0.00722
 31 Cu    0.01328    0.01428   -0.01714
 32 Cu   -0.00834   -0.01541    0.09589
 33 Cu   -0.00338    0.04086   -0.00880
 34 Cu   -0.03645   -0.04968    0.05230
 35 Cu    0.00180   -0.02490    0.04541
 36 Cu    0.05195    0.02878   -0.06314
 37 Cu   -0.11388   -0.06519    0.18139
 38 Cu    0.02919   -0.00017    0.04596
 39 Cu   -0.00922    0.00486   -0.07273
 40 Cu   -0.01583   -0.01613    0.01479
 41 Cu   -0.00544    0.00858    0.03008
 42 Cu    0.00232   -0.00049    0.01486
 43 Cu    0.00994    0.00850    0.04358
 44 Cu    0.05954   -0.00094    0.04131
 45 Cu    0.02186   -0.02672    0.02731
 46 Cu   -0.09662    0.06481    0.04774
 47 Cu   -0.10168    0.00522    0.00176
 48 Cu   -0.09745    0.09653   -0.11008
 49 Cu   -0.04236    0.00270   -0.08586
 50 Cu   -0.00429    0.00998   -0.01026
 51 Cu   -0.01271   -0.00634    0.01914
 52 Cu    0.02074   -0.02346    0.08157
 53 Cu   -0.11218    0.15297    0.04644
 54 Cl    0.04952   -0.77940   -0.46536
 55 Cl    0.71933    0.86736    0.27659
 56 Cl   -0.45146    0.38131    0.18078
 57 Cl    0.10517   -1.17031   -0.89617
 58 Cl   -0.88536   -0.68582   -0.13669
 59 Cl    0.85884    0.32883    0.26723
 60 Cl    0.25814   -0.34494    0.25776
 61 Cl   -0.49270    0.04496   -0.42141
 62 Cl    0.79915   -1.01053   -0.30447
 63 Cl   -0.86960    0.60681    0.19078
 64 Cl    0.24687   -0.80832   -0.49936
 65 Cl   -1.36028    2.53235    0.62493
 66 Cl    0.69441   -0.77492    0.37711
 67 Cl    0.17997    0.90853   -0.02028
 68 Cl   -0.21138   -0.28631    0.23381
 69 Cl    0.40403    0.40575   -0.38597

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.881148   -0.030187   10.052416    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.186778    2.220446   10.001234    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.275050   -0.018973   10.055731    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584495    2.257134   10.086795    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.902236    3.014784   12.128471    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.584322    0.751768   12.149182    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.500481    3.017047   12.118798    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206211    0.768623   12.124706    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511348    1.510280   14.276239    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818209    3.779218   14.270708    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895955    1.507359   14.281582    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204893    3.778988   14.273585    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897442   -0.006309   16.435348    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202398    2.263316   16.411787    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271630   -0.002466   16.415077    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579626    2.267284   16.414463    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895733    3.021814   18.533554    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578801    0.759855   18.544858    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.516652    3.020522   18.560601    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215627    0.765174   18.570341    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.492625    1.473872   20.710629    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.838326    3.820499   20.697988    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.882498    1.498844   20.648551    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.191397    3.800806   20.633537    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.529867    4.552348    9.964506    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.879169    4.527789   10.032648    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.210333    5.278657   12.124165    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.802864    5.274911   12.106908    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122794    6.046820   14.248367    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516272    6.045720   14.277949    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510590    4.532767   16.409182    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889801    4.533887   16.403936    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204264    5.281338   18.544861    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.813799    5.268852   18.566385    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.128341    6.042816   20.654004    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.504821    6.063730   20.645014    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.515191   -0.029653   10.045276    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.812472    2.240204   10.083314    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.124419    3.019589   12.150378    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.814438    0.756899   12.139603    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131060    1.509431   14.279583    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440109    3.775559   14.271288    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503992   -0.004483   16.403136    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817685    2.264935   16.411112    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.118367    3.027115   18.559550    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808013    0.760452   18.557613    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.137561    1.508701   20.655045    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.441155    3.786571   20.641830    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.130444    4.542527   10.033467    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.441598    5.280771   12.141082    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750252    6.044931   14.267437    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124139    4.535516   16.404318    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434840    5.286766   18.536069    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.736540    6.045447   20.644572    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.138613    2.563750   22.633103    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.931300    3.472335    8.028978    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.051074    4.952327   23.071157    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.933925    0.985871    7.518306    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.736032    5.657726    7.619607    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.175799    0.343606   23.115029    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.870493    4.877135   23.082614    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.101954    1.167413    7.586525    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.624621    5.684656    7.598641    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.285591    0.273326   23.111870    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.565240    2.529077   22.632611    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.574952    3.281629    8.022672    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.421927    0.882589    8.025344    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.500819    5.032889   23.095988    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.777337    2.606727   23.076328    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.304650    3.485892    7.575050    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:12:37 -4651.091281  -1.95
iter:   2 15:13:31 -4653.753388  -2.72  -2.35
iter:   3 15:14:19 -4650.932584  -3.39  -1.90
iter:   4 15:15:04 -4650.856378  -4.22  -2.51
iter:   5 15:15:49 -4650.967421c -3.82  -2.58
iter:   6 15:16:36 -4651.086844c -4.20  -2.43
iter:   7 15:17:23 -4651.153501c -3.62  -2.34
iter:   8 15:18:22 -4650.850310c -4.64  -2.29
iter:   9 15:19:15 -4650.788249  -4.53  -2.62
iter:  10 15:20:08 -4650.782783c -4.92  -2.93
iter:  11 15:21:02 -4650.777761c -4.56  -2.96
iter:  12 15:21:55 -4650.771953c -5.54  -3.13
iter:  13 15:22:49 -4650.772694c -5.24  -3.32
iter:  14 15:23:42 -4650.771109c -5.58  -3.27
iter:  15 15:24:35 -4650.769472c -6.39  -3.40
iter:  16 15:25:29 -4650.769324c -6.48  -3.72
iter:  17 15:26:21 -4650.769510c -6.50  -3.88
iter:  18 15:27:15 -4650.769133c -6.83  -4.03c
iter:  19 15:28:08 -4650.769208c -6.83  -3.96
iter:  20 15:29:02 -4650.769276c -6.99  -4.08c
iter:  21 15:29:53 -4650.769323c -7.50c -4.18c

Converged after 21 iterations.

Dipole moment: (-40.102945, -24.233610, 0.004735) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +622.110830
Potential:     -615.704894
External:        +0.000000
XC:            -4655.959929
Entropy (-ST):   -0.986067
Local:           -0.722296
--------------------------
Free energy:   -4651.262357
Extrapolated:  -4650.769323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.33850    1.34989
  0   352      1.38945    1.11013
  0   353      1.43038    0.90620
  0   354      1.47325    0.70098

  1   351      1.35195    1.28956
  1   352      1.39938    1.06083
  1   353      1.49106    0.62220
  1   354      1.54382    0.42078


Fermi level: 1.41156

No gap

Forces in eV/Ang:
  0 Cu   -0.11861   -0.03967    0.27229
  1 Cu    0.06597    0.13494    0.11617
  2 Cu    0.05508   -0.00192   -0.14665
  3 Cu   -0.06315    0.01512   -0.17623
  4 Cu   -0.00792    0.03251    0.06757
  5 Cu   -0.01988   -0.01937    0.03300
  6 Cu   -0.03049    0.00895    0.09417
  7 Cu    0.01152   -0.04208    0.10925
  8 Cu    0.01590   -0.00907    0.02210
  9 Cu    0.00150    0.00417   -0.03068
 10 Cu    0.00009    0.00192   -0.02479
 11 Cu   -0.00234   -0.00237   -0.02951
 12 Cu   -0.01211    0.00736   -0.02849
 13 Cu   -0.00644   -0.00335    0.01212
 14 Cu    0.00404   -0.00856    0.03219
 15 Cu   -0.00153   -0.01055   -0.01974
 16 Cu   -0.02295    0.00753   -0.02200
 17 Cu    0.02820    0.00752    0.07223
 18 Cu   -0.00492    0.00364   -0.04186
 19 Cu   -0.00456   -0.04533    0.01055
 20 Cu    0.01555   -0.07152   -0.37201
 21 Cu   -0.06073   -0.06843   -0.12120
 22 Cu    0.01667   -0.12937   -0.12726
 23 Cu    0.05410    0.10846    0.02571
 24 Cu   -0.05031    0.02585    0.38069
 25 Cu    0.03777   -0.04016   -0.04244
 26 Cu   -0.00393   -0.00556    0.02997
 27 Cu    0.01101    0.02884    0.02104
 28 Cu    0.01155   -0.01177    0.04573
 29 Cu   -0.00388   -0.00501   -0.01261
 30 Cu   -0.00987    0.00720   -0.00054
 31 Cu    0.00991    0.01508   -0.00281
 32 Cu   -0.01021    0.00173    0.05106
 33 Cu    0.00367    0.03836   -0.02751
 34 Cu   -0.03262   -0.06069    0.03791
 35 Cu   -0.04243   -0.02223    0.10750
 36 Cu    0.10625    0.04086   -0.12663
 37 Cu    0.07669   -0.10189   -0.11777
 38 Cu    0.01286    0.02273    0.08231
 39 Cu   -0.00580   -0.01073   -0.00113
 40 Cu   -0.01158   -0.01632    0.00521
 41 Cu   -0.00181    0.00971    0.01800
 42 Cu    0.00492   -0.00365    0.02602
 43 Cu    0.00792    0.00692    0.04193
 44 Cu    0.04536   -0.00906    0.00238
 45 Cu    0.01921   -0.01549   -0.00012
 46 Cu   -0.03532    0.02951    0.06450
 47 Cu   -0.04223   -0.00604    0.04490
 48 Cu   -0.01003   -0.02110   -0.08505
 49 Cu   -0.04568   -0.00710   -0.07190
 50 Cu   -0.00532    0.00702   -0.02943
 51 Cu   -0.00710   -0.00489    0.02730
 52 Cu    0.01069   -0.01040    0.05497
 53 Cu   -0.06200    0.09579    0.09247
 54 Cl    0.17559   -0.19669   -0.41472
 55 Cl    0.21478    0.22116    0.27092
 56 Cl   -0.22365    0.14935    0.18053
 57 Cl    0.10614   -0.65353   -0.50595
 58 Cl   -0.32370   -0.18397   -0.37086
 59 Cl    0.41062    0.02925    0.33088
 60 Cl    0.06335   -0.08932    0.18823
 61 Cl   -0.11360   -0.28146   -0.31751
 62 Cl    0.49045    0.24061   -0.40693
 63 Cl   -0.50636    0.16674    0.22165
 64 Cl    0.09615   -0.39962   -0.45580
 65 Cl   -0.35932    0.79085    0.61717
 66 Cl   -0.19578    0.10720    0.33379
 67 Cl    0.20992    0.56896   -0.02828
 68 Cl   -0.09908   -0.11917    0.25545
 69 Cl    0.12958   -0.17246   -0.30092

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.867052   -0.035380   10.085101    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.194882    2.236747   10.015870    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.281729   -0.019866   10.038947    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.577622    2.259111   10.067231    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.901202    3.018656   12.136338    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.581892    0.749496   12.152894    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.496847    3.017987   12.129776    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207640    0.763556   12.137743    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513269    1.509181   14.278924    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818399    3.779711   14.267022    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895974    1.507593   14.278619    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204620    3.778705   14.270043    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895987   -0.005443   16.431875    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201626    2.262915   16.413235    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272120   -0.003499   16.418881    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579430    2.266025   16.412032    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892938    3.022766   18.530919    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582250    0.760751   18.553646    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.516049    3.021038   18.555731    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215002    0.759705   18.571708    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.494741    1.465453   20.666384    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.831086    3.812259   20.683118    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.884734    1.483179   20.633435    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.198124    3.813805   20.636203    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.523835    4.555213   10.009768    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.883939    4.522872   10.027728    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209792    5.278067   12.127640    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.804257    5.278490   12.109162    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124183    6.045407   14.253884    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515802    6.045102   14.276451    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509410    4.533644   16.409088    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891004    4.535695   16.403532    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203044    5.281476   18.551177    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814214    5.273467   18.563155    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.124405    6.035570   20.658591    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.499904    6.061042   20.657619    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.527732   -0.024791   10.030525    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.820824    2.228117   10.070632    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126021    3.022231   12.160111    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.813727    0.755660   12.139194    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129650    1.507472   14.280235    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439875    3.776718   14.273487    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504571   -0.004911   16.406207    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818646    2.265772   16.416153    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.123870    3.026060   18.559993    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810335    0.758547   18.557711    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.133087    1.512399   20.662693    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435828    3.785888   20.647031    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.128906    4.540578   10.023506    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436132    5.279966   12.132393    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749619    6.045788   14.263977    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123264    4.534924   16.407559    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436163    5.285463   18.542781    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.728882    6.057182   20.655451    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.159125    2.537755   22.583169    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.958820    3.501356    8.061373    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.023280    4.971191   23.092903    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.946958    0.904768    7.455510    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.694455    5.633646    7.575688    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.227004    0.348457   23.154632    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.878806    4.865132   23.105533    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.086476    1.135855    7.547875    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.685275    5.707440    7.549863    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.223243    0.295236   23.138481    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.577411    2.479429   22.577777    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.526416    3.384167    8.096228    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.402538    0.891299    8.065678    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.526027    5.102770   23.092699    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.764982    2.591647   23.106961    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.322403    3.468087    7.538126    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:31:17 -4652.503700  -2.00
iter:   2 15:32:09 -4666.350315  -2.20  -2.08
iter:   3 15:33:04 -4651.703324  -2.52  -1.57
iter:   4 15:33:58 -4651.410024  -3.63  -2.32
iter:   5 15:36:04 -4651.432440c -4.24  -2.58
iter:   6 15:36:58 -4652.104562  -3.50  -2.55
iter:   7 15:37:52 -4651.813757  -4.46  -2.15
iter:   8 15:38:47 -4651.404565  -4.30  -2.24
iter:   9 15:39:40 -4651.399420  -5.40  -2.60
iter:  10 15:40:34 -4651.386474c -4.48  -2.61
iter:  11 15:41:28 -4651.328648c -4.39  -2.65
iter:  12 15:42:22 -4651.321170c -5.49  -2.99
iter:  13 15:43:17 -4651.315188c -5.31  -3.12
iter:  14 15:44:10 -4651.318119c -5.56  -3.38
iter:  15 15:45:06 -4651.314003c -5.85  -3.23
iter:  16 15:46:00 -4651.313353c -6.31  -3.77
iter:  17 15:46:54 -4651.313703c -6.40  -3.84
iter:  18 15:47:48 -4651.313686c -6.70  -4.02c
iter:  19 15:48:42 -4651.313658c -6.73  -4.11c
iter:  20 15:49:35 -4651.313726c -7.22  -4.24c
iter:  21 15:50:29 -4651.313683c -7.39  -4.26c
iter:  22 15:51:24 -4651.313705c -7.54c -4.19c

Converged after 22 iterations.

Dipole moment: (-42.053665, -24.691355, 0.027146) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +619.105879
Potential:     -613.867124
External:        +0.000000
XC:            -4655.381025
Entropy (-ST):   -0.967099
Local:           -0.687886
--------------------------
Free energy:   -4651.797254
Extrapolated:  -4651.313705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.30699    1.37866
  0   352      1.36183    1.12370
  0   353      1.40701    0.89878
  0   354      1.45592    0.66707

  1   351      1.32859    1.28260
  1   352      1.40797    0.89400
  1   353      1.48556    0.54236
  1   354      1.54203    0.34920


Fermi level: 1.38669

No gap

Forces in eV/Ang:
  0 Cu    0.00690    0.06819    0.12383
  1 Cu    0.02933    0.01354    0.06449
  2 Cu   -0.00723    0.01025   -0.03314
  3 Cu   -0.00641    0.02081   -0.10860
  4 Cu   -0.04070   -0.00447    0.01016
  5 Cu   -0.04752    0.03477    0.01240
  6 Cu    0.02443   -0.03894    0.08341
  7 Cu    0.03056   -0.01358    0.05550
  8 Cu    0.01245   -0.00676    0.03988
  9 Cu    0.00074    0.00379    0.01660
 10 Cu   -0.00213   -0.00034    0.00045
 11 Cu   -0.00584    0.00415    0.02180
 12 Cu   -0.01168    0.00828   -0.01074
 13 Cu   -0.00618   -0.00428   -0.00402
 14 Cu    0.00266   -0.00267    0.02949
 15 Cu    0.00020   -0.01061   -0.00608
 16 Cu    0.00565    0.01297   -0.00506
 17 Cu   -0.00489   -0.01011    0.03473
 18 Cu   -0.02207    0.01815   -0.07994
 19 Cu   -0.00928   -0.04933   -0.08397
 20 Cu   -0.04267   -0.03831   -0.30686
 21 Cu   -0.03796   -0.01996   -0.12894
 22 Cu   -0.05766   -0.08389   -0.21038
 23 Cu    0.00498    0.07684    0.07399
 24 Cu   -0.06910    0.02336    0.33076
 25 Cu   -0.02072   -0.02147   -0.05217
 26 Cu   -0.03432    0.02960    0.02759
 27 Cu    0.03849   -0.01254    0.12729
 28 Cu    0.01174   -0.01452    0.03741
 29 Cu   -0.00872   -0.00283    0.00673
 30 Cu   -0.00660    0.00533   -0.00735
 31 Cu    0.00113    0.01340    0.00550
 32 Cu   -0.00888    0.00990    0.03809
 33 Cu   -0.00910    0.02222   -0.00212
 34 Cu   -0.03978   -0.08037    0.01724
 35 Cu   -0.06424   -0.02079    0.10683
 36 Cu    0.02706    0.02558   -0.14984
 37 Cu    0.03419   -0.13592   -0.04855
 38 Cu    0.00752   -0.00849    0.00028
 39 Cu    0.00287    0.00311   -0.03998
 40 Cu   -0.00851   -0.01297    0.01804
 41 Cu   -0.00078    0.01607    0.02145
 42 Cu    0.01073   -0.00838    0.02319
 43 Cu    0.00842    0.00156    0.01405
 44 Cu    0.02663   -0.00823   -0.00822
 45 Cu    0.04279   -0.01997   -0.03635
 46 Cu    0.02141    0.00652    0.06879
 47 Cu    0.01411   -0.03050    0.05828
 48 Cu    0.10762    0.10858    0.15926
 49 Cu   -0.03317    0.00251   -0.07871
 50 Cu   -0.00663   -0.00348   -0.02469
 51 Cu    0.00083   -0.00241    0.02222
 52 Cu    0.01175   -0.00266    0.05183
 53 Cu   -0.00948    0.01858    0.07884
 54 Cl    0.14135    0.27150   -0.50533
 55 Cl   -0.28744   -0.01574    0.31687
 56 Cl    0.14958   -0.17713    0.21553
 57 Cl   -0.14546   -0.27350   -0.57927
 58 Cl    0.06965    0.18146   -0.54074
 59 Cl   -0.05274   -0.01708    0.47319
 60 Cl   -0.15267   -0.11239    0.09340
 61 Cl   -0.21582   -0.03866   -0.21165
 62 Cl    0.18235    0.15561   -0.54645
 63 Cl   -0.23923   -0.11952    0.27737
 64 Cl    0.06562    0.00536   -0.45973
 65 Cl    0.11363   -0.25443    0.44664
 66 Cl    0.04940    0.25587    0.67042
 67 Cl    0.16262    0.35915   -0.03099
 68 Cl    0.09584   -0.03050    0.30986
 69 Cl    0.20294   -0.07257   -0.26960

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.853325   -0.040436   10.116930    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.202773    2.252620   10.030123    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.288233   -0.020736   10.022602    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.570928    2.261036   10.048178    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.900195    3.022427   12.143999    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.579526    0.747283   12.156509    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.493309    3.018903   12.140466    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.209032    0.758620   12.150439    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515140    1.508111   14.281538    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818584    3.780190   14.263431    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895992    1.507821   14.275733    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204355    3.778429   14.266594    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894570   -0.004599   16.428492    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200874    2.262525   16.414644    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272596   -0.004505   16.422587    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579239    2.264799   16.409665    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.890217    3.023693   18.528353    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585609    0.761624   18.562204    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.515461    3.021540   18.550989    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.214393    0.754378   18.573040    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.496801    1.457254   20.623296    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.824035    3.804234   20.668637    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.886912    1.467924   20.618715    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.204675    3.826463   20.638800    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.517960    4.558004   10.053846    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.888584    4.518084   10.022937    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209265    5.277492   12.131025    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.805614    5.281977   12.111356    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125536    6.044032   14.259257    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515345    6.044499   14.274993    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508261    4.534498   16.408996    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892175    4.537455   16.403138    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.201855    5.281612   18.557327    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814619    5.277961   18.560011    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.120571    6.028515   20.663057    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.495116    6.058424   20.669895    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.539945   -0.020055   10.016160    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.828958    2.216347   10.058282    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.127582    3.024804   12.169589    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.813034    0.754453   12.138795    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128277    1.505564   14.280870    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439647    3.777847   14.275629    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505134   -0.005328   16.409198    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819583    2.266588   16.421061    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.129229    3.025033   18.560425    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.812596    0.756691   18.557806    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.128730    1.516001   20.670140    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.430640    3.785222   20.652096    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.127408    4.538679   10.013805    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.430808    5.279182   12.123931    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749004    6.046623   14.260606    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122412    4.534346   16.410716    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.437452    5.284195   18.549317    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.721425    6.068610   20.666045    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.179101    2.512440   22.534542    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.985620    3.529618    8.092921    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.996213    4.989562   23.114080    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.959650    0.825787    7.394357    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.653965    5.610196    7.532918    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.276870    0.353181   23.193200    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.886902    4.853442   23.127853    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.071404    1.105123    7.510236    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.744342    5.729628    7.502361    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.162527    0.316573   23.164396    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.589263    2.431081   22.524377    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.479151    3.484023    8.167860    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.383657    0.899782    8.104956    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.550575    5.170823   23.089497    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.752950    2.576962   23.136793    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.339691    3.450748    7.502168    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:52:48 -4652.208116  -2.02
iter:   2 15:53:42 -4655.014281  -2.54  -2.19
iter:   3 15:54:36 -4651.980751  -3.05  -1.89
iter:   4 15:55:30 -4651.630920  -3.61  -2.31
iter:   5 15:56:24 -4651.563383  -4.00  -2.58
iter:   6 15:57:18 -4651.670191c -3.79  -2.71
iter:   7 15:58:12 -4651.645163c -4.02  -2.50
iter:   8 15:59:07 -4651.629489c -4.93  -2.55
iter:   9 16:00:00 -4651.527281c -4.50  -2.57
iter:  10 16:00:54 -4651.527594c -4.98  -3.14
iter:  11 16:01:47 -4651.537950c -5.02  -3.15
iter:  12 16:02:42 -4651.524040c -5.61  -2.97
iter:  13 16:03:35 -4651.521523c -5.30  -3.30
iter:  14 16:04:30 -4651.521210c -6.25  -3.63
iter:  15 16:05:25 -4651.521416c -6.08  -3.80
iter:  16 16:06:20 -4651.520858c -6.44  -3.84
iter:  17 16:07:14 -4651.521069c -7.04  -4.04c
iter:  18 16:08:09 -4651.520999c -7.10  -4.20c
iter:  19 16:09:04 -4651.521021c -7.40  -4.30c
iter:  20 16:09:57 -4651.521046c -7.78c -4.42c

Converged after 20 iterations.

Dipole moment: (-42.823012, -25.192998, 0.034593) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +619.467622
Potential:     -614.403632
External:        +0.000000
XC:            -4655.444973
Entropy (-ST):   -0.946533
Local:           -0.666797
--------------------------
Free energy:   -4651.994313
Extrapolated:  -4651.521046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.28255    1.41855
  0   352      1.34189    1.14814
  0   353      1.39036    0.90714
  0   354      1.43396    0.69855

  1   351      1.29711    1.35673
  1   352      1.39415    0.88837
  1   353      1.46171    0.57822
  1   354      1.54110    0.31059


Fermi level: 1.37173

No gap

Forces in eV/Ang:
  0 Cu    0.12124    0.16900   -0.03507
  1 Cu    0.00087   -0.10356    0.01980
  2 Cu   -0.07472    0.01954    0.09809
  3 Cu    0.06647    0.01923   -0.03574
  4 Cu   -0.06894   -0.03926   -0.04222
  5 Cu   -0.07957    0.09074    0.00477
  6 Cu    0.07537   -0.08843    0.07280
  7 Cu    0.04977    0.01764    0.00060
  8 Cu    0.01094   -0.00380    0.05809
  9 Cu    0.00094    0.00275    0.06489
 10 Cu   -0.00615   -0.00146    0.02688
 11 Cu   -0.01020    0.01112    0.07744
 12 Cu   -0.01199    0.00858    0.00269
 13 Cu   -0.00648   -0.00444   -0.02318
 14 Cu    0.00226    0.00298    0.02485
 15 Cu    0.00206   -0.01090    0.00508
 16 Cu    0.03352    0.02059    0.00917
 17 Cu   -0.04089   -0.03020   -0.00626
 18 Cu   -0.03882    0.03864   -0.12194
 19 Cu   -0.02088   -0.05990   -0.19158
 20 Cu   -0.10192   -0.00166   -0.22058
 21 Cu   -0.01114    0.03726   -0.14548
 22 Cu   -0.14810   -0.06127   -0.32909
 23 Cu   -0.03863    0.04606    0.12697
 24 Cu   -0.09522    0.02759    0.28205
 25 Cu   -0.07595   -0.00663   -0.04532
 26 Cu   -0.07212    0.06500    0.03458
 27 Cu    0.07117   -0.05698    0.24087
 28 Cu    0.01194   -0.01839    0.03348
 29 Cu   -0.01437   -0.00000    0.02933
 30 Cu   -0.00310    0.00389   -0.01594
 31 Cu   -0.00750    0.01191    0.01174
 32 Cu   -0.00690    0.01767    0.02086
 33 Cu   -0.02111    0.00433    0.02013
 34 Cu   -0.04515   -0.09609   -0.01246
 35 Cu   -0.08490   -0.02099    0.10282
 36 Cu   -0.04329    0.01772   -0.16814
 37 Cu   -0.02364   -0.19410    0.03262
 38 Cu    0.00167   -0.04157   -0.08029
 39 Cu    0.01012    0.01746   -0.07370
 40 Cu   -0.00557   -0.00967    0.02842
 41 Cu    0.00030    0.02160    0.02456
 42 Cu    0.01633   -0.01401    0.01598
 43 Cu    0.00952   -0.00302   -0.01453
 44 Cu    0.00827   -0.00540   -0.02058
 45 Cu    0.07385   -0.02899   -0.08153
 46 Cu    0.08167   -0.01004    0.07127
 47 Cu    0.06497   -0.05526    0.07059
 48 Cu    0.30081    0.34379    0.62959
 49 Cu   -0.01745    0.01263   -0.08935
 50 Cu   -0.00693   -0.01336   -0.01830
 51 Cu    0.00879    0.00023    0.01538
 52 Cu    0.01194    0.00289    0.04878
 53 Cu    0.04101   -0.06109    0.06080
 54 Cl    0.08878    0.67569   -0.59525
 55 Cl   -0.79280   -0.26851    0.34615
 56 Cl    0.54255   -0.53570    0.26550
 57 Cl   -0.39478   -0.13580   -0.71265
 58 Cl    0.41317    0.47663   -0.74117
 59 Cl   -0.48397   -0.07123    0.65453
 60 Cl   -0.36653   -0.12172    0.01739
 61 Cl   -0.26518    0.19643   -0.14310
 62 Cl   -0.00601    0.20474   -0.73636
 63 Cl   -0.03653   -0.39869    0.36403
 64 Cl    0.06295    0.38590   -0.43142
 65 Cl    0.54454   -1.02859   -0.05146
 66 Cl    0.27580    0.33406    1.06453
 67 Cl    0.09096    0.28087   -0.00496
 68 Cl    0.31457    0.02629    0.37333
 69 Cl    0.12586   -0.02704   -0.24429

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.845434   -0.033481   10.157865    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.214221    2.265646   10.053286    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.290766   -0.021816   10.010680    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.569284    2.265803   10.022506    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.892478    3.024085   12.150260    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.569085    0.752402   12.161330    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.495168    3.011993   12.160928    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.215489    0.753315   12.167873    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518729    1.506269   14.290391    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818948    3.781081   14.264214    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895491    1.508015   14.274155    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203103    3.779037   14.268696    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891541   -0.002711   16.423920    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199259    2.261595   16.414518    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273468   -0.005646   16.429776    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579125    2.262155   16.406691    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889329    3.026923   18.525629    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586784    0.760134   18.573781    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.511171    3.025858   18.533978    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.211508    0.741621   18.558123    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.491212    1.446163   20.545081    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.813410    3.796371   20.634901    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.877351    1.441045   20.569518    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.210876    3.848020   20.652644    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.501394    4.563739   10.138828    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.888844    4.510636   10.012707    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201966    5.282656   12.138482    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.813982    5.282031   12.135112    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128476    6.040495   14.269732    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513428    6.043625   14.275619    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506406    4.536054   16.407384    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893162    4.540944   16.403474    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.199610    5.283200   18.568145    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.813241    5.284591   18.557622    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.111206    6.010316   20.668222    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.481382    6.052890   20.695283    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.552485   -0.012032    9.982446    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.836041    2.183180   10.047624    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130031    3.024464   12.175220    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.812936    0.754454   12.131034    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125834    1.502064   14.284339    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439320    3.781311   14.280868    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507335   -0.007123   16.414628    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821751    2.267468   16.426581    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.137521    3.023211   18.559579    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.822316    0.751436   18.550977    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.129380    1.520473   20.686544    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.428600    3.779497   20.664914    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.151224    4.567988   10.056869    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.421933    5.279332   12.104147    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.747552    6.046628   14.254491    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121959    4.533554   16.416363    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.440395    5.282564   18.562971    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.714222    6.079578   20.685566    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.213252    2.531585   22.414035    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.956561    3.550912    8.167004    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.004610    4.969713   23.167142    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.942883    0.697971    7.241446    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.627984    5.615195    7.409391    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.307579    0.356654   23.304398    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.867294    4.823343   23.161076    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.022524    1.085450    7.444139    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.829887    5.763674    7.371421    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.071448    0.315319   23.232587    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.612783    2.394344   22.411882    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.448932    3.549411    8.261143    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.392010    0.931061    8.254458    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.592643    5.293790   23.084883    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.763100    2.557086   23.211144    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.380137    3.431398    7.428765    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:11:21 -4653.726818  -1.55
iter:   2 16:12:14 -4654.615962  -2.35  -2.09
iter:   3 16:13:09 -4653.326830  -2.97  -2.02
iter:   4 16:14:03 -4653.245025  -3.33  -2.20
iter:   5 16:14:56 -4652.764255  -3.55  -2.19
iter:   6 16:15:51 -4652.772812  -3.56  -2.45
iter:   7 16:16:46 -4652.656240c -3.91  -2.45
iter:   8 16:17:39 -4652.772625c -4.07  -2.67
iter:   9 16:18:39 -4652.626146c -4.36  -2.48
iter:  10 16:19:31 -4652.690154c -4.26  -2.90
iter:  11 16:20:18 -4652.632372c -4.45  -2.64
iter:  12 16:21:06 -4652.613384c -5.03  -2.92
iter:  13 16:21:55 -4652.611116c -5.54  -3.27
iter:  14 16:22:48 -4652.610156c -5.72  -3.45
iter:  15 16:23:42 -4652.610565c -5.53  -3.50
iter:  16 16:24:36 -4652.609911c -6.09  -3.72
iter:  17 16:25:30 -4652.609898c -6.19  -3.82
iter:  18 16:26:24 -4652.609975c -6.73  -3.98
iter:  19 16:27:16 -4652.610138c -6.90  -4.05c
iter:  20 16:28:11 -4652.610301c -7.19  -4.17c
iter:  21 16:29:05 -4652.609942c -7.14  -4.16c
iter:  22 16:29:58 -4652.610187c -7.13  -4.21c
iter:  23 16:31:15 -4652.610141c -7.76c -4.40c

Converged after 23 iterations.

Dipole moment: (-41.419605, -27.016660, 0.049354) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +618.209551
Potential:     -614.006715
External:        +0.000000
XC:            -4655.759323
Entropy (-ST):   -0.886988
Local:           -0.610161
--------------------------
Free energy:   -4653.053635
Extrapolated:  -4652.610141

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.22195    1.38926
  0   352      1.27983    1.12090
  0   353      1.33204    0.86135
  0   354      1.36405    0.70906

  1   351      1.10650    1.75657
  1   352      1.23308    1.34102
  1   353      1.36541    0.70285
  1   354      1.41519    0.49551


Fermi level: 1.30413

No gap

Forces in eV/Ang:
  0 Cu    0.02958   -0.03144    0.12317
  1 Cu    0.03581   -0.12112    0.13821
  2 Cu   -0.11631    0.01036    0.22227
  3 Cu    0.08713    0.00712   -0.03026
  4 Cu   -0.04690   -0.05315   -0.05308
  5 Cu   -0.06635    0.09707    0.03025
  6 Cu    0.07995   -0.11674    0.08007
  7 Cu    0.05394    0.04893   -0.02193
  8 Cu    0.00775   -0.01044    0.06402
  9 Cu    0.01049   -0.02098    0.12598
 10 Cu   -0.00936   -0.00254    0.04336
 11 Cu   -0.02125    0.01280    0.10287
 12 Cu   -0.01670   -0.00830    0.00607
 13 Cu   -0.01076    0.00177   -0.05391
 14 Cu    0.00439   -0.00071   -0.00599
 15 Cu    0.00593   -0.00061    0.02457
 16 Cu    0.06152    0.03856    0.00089
 17 Cu   -0.11537   -0.06992   -0.11850
 18 Cu   -0.06168    0.05987   -0.16402
 19 Cu   -0.02520   -0.07718   -0.33003
 20 Cu   -0.15890   -0.00950    0.01989
 21 Cu    0.10996    0.20379   -0.30640
 22 Cu   -0.21184   -0.04885   -0.31052
 23 Cu   -0.06046    0.02692    0.08625
 24 Cu   -0.00072   -0.00960   -0.02318
 25 Cu   -0.08849    0.04404   -0.08014
 26 Cu   -0.10995    0.06913    0.10922
 27 Cu    0.03175   -0.02132    0.34214
 28 Cu    0.02269   -0.00317    0.02988
 29 Cu   -0.02791    0.01525    0.05741
 30 Cu    0.00235    0.01378   -0.01592
 31 Cu   -0.02037    0.00845    0.03353
 32 Cu    0.00288    0.00828    0.00141
 33 Cu   -0.04021   -0.01786    0.02601
 34 Cu   -0.03108   -0.05454   -0.00797
 35 Cu   -0.08592   -0.00925    0.10309
 36 Cu   -0.07575   -0.01797   -0.19656
 37 Cu   -0.04766   -0.08484    0.06788
 38 Cu   -0.00856   -0.08655   -0.10534
 39 Cu   -0.01337    0.00674   -0.04685
 40 Cu   -0.00733    0.00108    0.02701
 41 Cu   -0.00070    0.01538    0.00275
 42 Cu    0.02646   -0.03019   -0.01518
 43 Cu    0.01293   -0.00747   -0.04709
 44 Cu   -0.00470    0.00116   -0.03390
 45 Cu    0.09108   -0.03133   -0.11469
 46 Cu    0.07058   -0.02992    0.10253
 47 Cu    0.10699   -0.06882    0.06381
 48 Cu    0.28677    0.32339    0.68004
 49 Cu    0.09482    0.06393    0.05032
 50 Cu   -0.01271   -0.01169   -0.00325
 51 Cu    0.02105    0.00956    0.01534
 52 Cu    0.00704    0.00372    0.05281
 53 Cu    0.07449   -0.09998    0.03651
 54 Cl    0.47485    0.67062   -0.62722
 55 Cl   -0.72697   -0.41996    0.61261
 56 Cl    0.74999   -0.87085    0.36748
 57 Cl    0.11030    0.28215   -0.92264
 58 Cl    0.46930    0.46474   -0.87523
 59 Cl   -0.68012   -0.20440    0.86615
 60 Cl   -0.32816   -0.07848   -0.02103
 61 Cl   -0.27013    0.25619   -0.20834
 62 Cl   -0.22212    0.08133   -0.96865
 63 Cl   -0.17163   -0.49567    0.36827
 64 Cl   -0.16194    0.41633   -0.50904
 65 Cl    0.97332   -1.00459   -0.40160
 66 Cl   -0.16998    0.14977    1.26495
 67 Cl   -0.09223    0.79326    0.03775
 68 Cl    0.43491   -0.07462    0.52288
 69 Cl   -0.22745    0.09260   -0.29128

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.837543   -0.026526   10.198801    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.225669    2.278672   10.076449    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.293300   -0.022896    9.998759    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.567639    2.270569    9.996833    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.884761    3.025744   12.156520    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.558643    0.757522   12.166151    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.497027    3.005084   12.181390    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.221947    0.748009   12.185307    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.522319    1.504427   14.299243    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819311    3.781971   14.264996    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894989    1.508209   14.272578    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201851    3.779646   14.270799    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888513   -0.000822   16.419348    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197644    2.260665   16.414391    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274341   -0.006786   16.436966    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579011    2.259511   16.403716    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888440    3.030152   18.522904    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587959    0.758644   18.585358    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506880    3.030176   18.516967    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.208623    0.728864   18.543206    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.485623    1.435073   20.466867    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.802785    3.788508   20.601165    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.867790    1.414166   20.520321    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.217078    3.869578   20.666488    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.484827    4.569473   10.223810    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.889104    4.503188   10.002478    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.194666    5.287821   12.145938    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.822351    5.282085   12.158868    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131416    6.036958   14.280207    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511511    6.042751   14.276245    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504552    4.537610   16.405773    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894150    4.544433   16.403809    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.197364    5.284789   18.578964    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.811864    5.291221   18.555234    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.101842    5.992118   20.673386    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.467648    6.047355   20.720672    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.565026   -0.004009    9.948732    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.843124    2.150012   10.036967    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132481    3.024125   12.180852    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.812838    0.754454   12.123273    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123391    1.498564   14.287807    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438993    3.784775   14.286106    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509535   -0.008919   16.420058    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.823919    2.268347   16.432100    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.145813    3.021389   18.558734    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.832037    0.746182   18.544147    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.130029    1.524946   20.702947    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.426559    3.773773   20.677733    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.175040    4.597297   10.099933    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.413057    5.279483   12.084363    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746099    6.046634   14.248376    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121505    4.532761   16.422010    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.443338    5.280932   18.576625    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.707018    6.090545   20.705086    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.247403    2.550730   22.293529    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.927501    3.572206    8.241088    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.013006    4.949864   23.220203    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.926116    0.570155    7.088534    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.602004    5.620193    7.285863    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.338288    0.360128   23.415596    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.847687    4.793244   23.194299    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.973645    1.065776    7.378041    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.915431    5.797721    7.240481    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.980369    0.314065   23.300778    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.636304    2.357608   22.299387    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.418713    3.614799    8.354427    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.400364    0.962340    8.403961    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.634712    5.416757   23.080269    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.773249    2.537211   23.285496    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.420582    3.412048    7.355363    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:32:54 -4659.892844  -1.51
iter:   2 16:33:46 -4687.515754  -1.38  -1.71
iter:   3 16:34:39 -4664.117733  -1.64  -1.45
iter:   4 16:35:30 -4654.137164  -2.61  -1.69
iter:   5 16:36:24 -4653.692574  -3.05  -2.17
iter:   6 16:37:18 -4653.518870  -3.49  -2.27
iter:   7 16:38:10 -4654.020811  -3.29  -2.36
iter:   8 16:39:04 -4653.431458  -4.43  -2.17
iter:   9 16:39:58 -4653.317843  -3.91  -2.43
iter:  10 16:40:51 -4653.254292c -3.84  -2.55
iter:  11 16:42:01 -4653.311208c -3.91  -2.74
iter:  12 16:42:52 -4653.235142c -4.77  -2.61
iter:  13 16:43:57 -4653.248452c -4.25  -2.91
iter:  14 16:45:00 -4653.228486c -5.07  -2.83
iter:  15 16:46:04 -4653.223263c -5.27  -3.09
iter:  16 16:47:03 -4653.222058c -5.64  -3.35
iter:  17 16:47:56 -4653.221511c -5.49  -3.44
iter:  18 16:48:50 -4653.220425c -5.72  -3.56
iter:  19 16:49:41 -4653.220844c -5.76  -3.68
iter:  20 16:50:34 -4653.220051c -6.36  -3.94
iter:  21 16:51:26 -4653.220356c -7.02  -3.90
iter:  22 16:52:17 -4653.220416c -7.27  -4.15c
iter:  23 16:53:20 -4653.220621c -6.94  -4.20c
iter:  24 16:54:36 -4653.220573c -7.32  -4.13c
iter:  25 16:55:35 -4653.220446c -7.39  -4.38c
iter:  26 16:56:40 -4653.220552c -7.90c -4.61c

Converged after 26 iterations.

Dipole moment: (-39.363833, -29.585622, 0.050269) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +626.526502
Potential:     -621.119840
External:        +0.000000
XC:            -4657.600766
Entropy (-ST):   -0.841033
Local:           -0.605931
--------------------------
Free energy:   -4653.641068
Extrapolated:  -4653.220552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.16904    1.30518
  0   352      1.20779    1.12090
  0   353      1.26518    0.83604
  0   354      1.31278    0.61706

  1   351      1.03974    1.74504
  1   352      1.08279    1.63305
  1   353      1.25390    0.89136
  1   354      1.29918    0.67657


Fermi level: 1.23209

No gap

Forces in eV/Ang:
  0 Cu   -0.13910   -0.42485    0.55935
  1 Cu    0.14552   -0.01844    0.48464
  2 Cu   -0.15445   -0.02563    0.28657
  3 Cu    0.07842    0.01595   -0.01661
  4 Cu   -0.02618   -0.05529   -0.06195
  5 Cu   -0.06331    0.09670    0.07126
  6 Cu    0.08305   -0.14782    0.10821
  7 Cu    0.05614    0.08030   -0.03384
  8 Cu    0.00333   -0.01500    0.06654
  9 Cu    0.02072   -0.04507    0.18595
 10 Cu   -0.01104   -0.00457    0.05922
 11 Cu   -0.03071    0.01363    0.12292
 12 Cu   -0.02028   -0.02347    0.00747
 13 Cu   -0.01554    0.00663   -0.07867
 14 Cu    0.01106   -0.00211   -0.04018
 15 Cu    0.00943    0.00791    0.04431
 16 Cu    0.08576    0.05324   -0.01199
 17 Cu   -0.22334   -0.12745   -0.28184
 18 Cu   -0.07789    0.09107   -0.21799
 19 Cu   -0.04708   -0.11363   -0.50973
 20 Cu   -0.20518   -0.02118    0.29144
 21 Cu    0.30693    0.55509   -0.67101
 22 Cu   -0.31273   -0.08937   -0.30000
 23 Cu   -0.08703    0.07491   -0.00828
 24 Cu    0.11691   -0.04431   -0.35631
 25 Cu   -0.08337    0.11801   -0.15743
 26 Cu   -0.18306    0.09355    0.23369
 27 Cu   -0.00151    0.01766    0.45944
 28 Cu    0.03063    0.01228    0.02226
 29 Cu   -0.03924    0.02911    0.08103
 30 Cu    0.00848    0.02272   -0.01745
 31 Cu   -0.03178    0.00209    0.05535
 32 Cu    0.01712    0.00886   -0.01873
 33 Cu   -0.05810   -0.03515    0.02448
 34 Cu   -0.01383   -0.00709   -0.00192
 35 Cu   -0.08093    0.00833    0.10619
 36 Cu   -0.08473   -0.07800   -0.17682
 37 Cu   -0.04277    0.03749    0.14382
 38 Cu   -0.02249   -0.12317   -0.12739
 39 Cu   -0.03303   -0.01291   -0.02101
 40 Cu   -0.00964    0.01433    0.02470
 41 Cu   -0.00195    0.00725   -0.01472
 42 Cu    0.03404   -0.04311   -0.04563
 43 Cu    0.01665   -0.01278   -0.07907
 44 Cu   -0.01532    0.00397   -0.05407
 45 Cu    0.12672   -0.04363   -0.17009
 46 Cu    0.06383   -0.05145    0.12940
 47 Cu    0.14700   -0.07258    0.05651
 48 Cu    0.28810    0.29957    0.71213
 49 Cu    0.24969    0.13113    0.25554
 50 Cu   -0.02094   -0.00891    0.01577
 51 Cu    0.03168    0.01870    0.01484
 52 Cu   -0.00204    0.01086    0.05749
 53 Cu    0.10849   -0.14229    0.01327
 54 Cl    0.79629    0.39130   -0.26743
 55 Cl   -0.82521   -0.34430    0.55772
 56 Cl    0.77289   -1.00679    0.41415
 57 Cl    2.54433    3.99162   -1.11632
 58 Cl    0.46060    0.46879   -0.86214
 59 Cl   -0.73322   -0.14021    0.88664
 60 Cl   -0.10619   -0.05462   -0.08270
 61 Cl   -0.14822    0.13998   -0.29252
 62 Cl   -2.24252   -3.33691   -0.58249
 63 Cl   -0.27459   -0.58443    0.33346
 64 Cl   -0.49516    0.33754   -0.21161
 65 Cl    1.24908   -0.88479   -0.80914
 66 Cl   -0.64000   -0.04690    0.35274
 67 Cl   -0.27126    0.99541    0.10626
 68 Cl    0.49931   -0.05830    0.61629
 69 Cl   -0.49580    0.06196   -0.26541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.824957   -0.029623   10.256967    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.241598    2.293105   10.112953    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.292892   -0.024689    9.991668    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.567189    2.276048    9.968208    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.876063    3.026500   12.162225    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.546142    0.764890   12.173114    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.500583    2.994561   12.206034    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.230067    0.743952   12.203683    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.526278    1.502077   14.310192    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820185    3.781887   14.269824    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894214    1.508323   14.272072    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.199817    3.780570   14.275542    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.884780    0.000663   16.414492    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195544    2.259821   16.412551    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275543   -0.008104   16.443803    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579097    2.256848   16.401459    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889280    3.034818   18.519581    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584272    0.754212   18.591542    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500571    3.036814   18.493856    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.204485    0.712539   18.516003    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.475235    1.422381   20.388860    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.798300    3.792573   20.549347    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.850794    1.382914   20.461078    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.222046    3.894753   20.680870    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.469864    4.574627   10.307410    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.887834    4.497799    9.987803    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.182797    5.295302   12.159391    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.831109    5.282851   12.194368    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.135292    6.033458   14.292045    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.508572    6.042470   14.278653    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.502728    4.539825   16.403688    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894535    4.548249   16.405409    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.195331    5.286653   18.590272    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.809120    5.297662   18.553059    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.091482    5.972481   20.679078    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.451117    6.041586   20.750514    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.577102    0.002901    9.908438    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.850164    2.115486   10.028212    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.134632    3.021129   12.184538    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.811910    0.754051   12.114701    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120517    1.495106   14.292033    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438589    3.788632   14.291379    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.512655   -0.011818   16.424884    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.826634    2.269032   16.436405    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.154513    3.019505   18.556638    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.845255    0.739560   18.533119    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.131813    1.528696   20.723599    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.427416    3.766093   20.692770    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.206303    4.634493   10.160315    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.409203    5.282620   12.069066    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744054    6.046504   14.242114    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121698    4.532325   16.428480    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.446452    5.279385   18.592678    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.701433    6.099587   20.726540    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.303027    2.577506   22.158202    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.880482    3.588709    8.333565    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.037364    4.907451   23.286660    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.968957    0.523647    6.898793    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.582301    5.634262    7.134082    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.357354    0.360880   23.554804    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.825582    4.759759   23.228734    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.918219    1.046017    7.299485    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.957060    5.757322    7.087108    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.874351    0.301011   23.381453    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.650198    2.323225   22.173258    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.412352    3.670598    8.438460    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.392558    0.994387    8.570541    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.674124    5.573223   23.077682    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.794351    2.513989   23.379467    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.452484    3.391958    7.270006    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:58:12 -4655.898193  -1.39
iter:   2 16:59:05 -4656.936861  -2.23  -2.03
iter:   3 16:59:58 -4655.275654  -2.83  -1.99
iter:   4 17:00:51 -4654.798383  -3.23  -2.13
iter:   5 17:01:44 -4654.337702  -3.47  -2.23
iter:   6 17:02:35 -4654.231156  -3.46  -2.45
iter:   7 17:03:28 -4654.192166c -3.44  -2.58
iter:   8 17:04:28 -4654.181628c -4.31  -2.70
iter:   9 17:05:30 -4654.248879c -3.89  -2.75
iter:  10 17:06:23 -4654.162251c -5.05  -2.58
iter:  11 17:07:15 -4654.168162c -4.48  -2.88
iter:  12 17:08:05 -4654.146783c -5.22  -2.92
iter:  13 17:08:58 -4654.145028c -5.18  -3.25
iter:  14 17:09:53 -4654.146067c -5.40  -3.42
iter:  15 17:10:46 -4654.145020c -5.75  -3.49
iter:  16 17:11:40 -4654.144788c -6.33  -3.58
iter:  17 17:12:33 -4654.144480c -6.58  -3.70
iter:  18 17:13:27 -4654.144281c -5.89  -3.71
iter:  19 17:14:21 -4654.144399c -6.26  -3.94
iter:  20 17:15:15 -4654.144388c -6.41  -4.10c
iter:  21 17:16:08 -4654.144555c -7.29  -4.20c
iter:  22 17:17:02 -4654.144456c -7.12  -4.26c
iter:  23 17:17:56 -4654.144582c -7.73c -4.35c

Converged after 23 iterations.

Dipole moment: (-35.352673, -30.894804, 0.106817) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +630.344049
Potential:     -625.474522
External:        +0.000000
XC:            -4658.086269
Entropy (-ST):   -0.807448
Local:           -0.524116
--------------------------
Free energy:   -4654.548306
Extrapolated:  -4654.144582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.08809    1.21571
  0   352      1.10640    1.12690
  0   353      1.16355    0.84313
  0   354      1.22984    0.54610

  1   351      0.90497    1.81264
  1   352      0.97435    1.65720
  1   353      1.09045    1.20445
  1   354      1.15544    0.88292


Fermi level: 1.13192

No gap

Forces in eV/Ang:
  0 Cu   -0.37132   -0.99351    1.13386
  1 Cu    0.35753    0.18120    1.02697
  2 Cu   -0.16011   -0.07644    0.22999
  3 Cu    0.00367    0.04238    0.04893
  4 Cu   -0.01199   -0.03879   -0.05104
  5 Cu   -0.08014    0.09868    0.14145
  6 Cu    0.09359   -0.14075    0.15823
  7 Cu    0.05589    0.10136   -0.01701
  8 Cu   -0.00251   -0.02146    0.06317
  9 Cu    0.03248   -0.07040    0.24079
 10 Cu   -0.01413   -0.00822    0.07003
 11 Cu   -0.03675    0.01142    0.12817
 12 Cu   -0.02396   -0.04241   -0.00577
 13 Cu   -0.02216    0.01078   -0.10353
 14 Cu    0.01581   -0.00875   -0.08859
 15 Cu    0.01363    0.01974    0.05873
 16 Cu    0.09531    0.06104   -0.03101
 17 Cu   -0.36545   -0.19610   -0.50341
 18 Cu   -0.08835    0.10298   -0.25271
 19 Cu   -0.06885   -0.13625   -0.64469
 20 Cu   -0.24353   -0.02954    0.55860
 21 Cu    0.54228    1.12384   -1.27558
 22 Cu   -0.41512   -0.18906   -0.29589
 23 Cu   -0.09201    0.19325   -0.17227
 24 Cu    0.29985   -0.07315   -0.67855
 25 Cu   -0.04169    0.19590   -0.20328
 26 Cu   -0.25031    0.11110    0.35693
 27 Cu   -0.04881    0.01692    0.55767
 28 Cu    0.03536    0.03346    0.02173
 29 Cu   -0.04778    0.04477    0.10762
 30 Cu    0.01349    0.03453   -0.02133
 31 Cu   -0.03961   -0.00483    0.07274
 32 Cu    0.02969    0.01258   -0.03906
 33 Cu   -0.07068   -0.01962   -0.02310
 34 Cu    0.02391    0.07808    0.02079
 35 Cu   -0.05398    0.04202    0.10613
 36 Cu   -0.07336   -0.13383   -0.13629
 37 Cu   -0.01263    0.25743    0.14700
 38 Cu   -0.04156   -0.13980   -0.12771
 39 Cu   -0.04933   -0.03348    0.00777
 40 Cu   -0.00972    0.03036    0.02372
 41 Cu   -0.00618   -0.00860   -0.02894
 42 Cu    0.04401   -0.05487   -0.08101
 43 Cu    0.01986   -0.01844   -0.10525
 44 Cu   -0.00223   -0.00745   -0.09343
 45 Cu    0.13840   -0.04694   -0.19725
 46 Cu    0.05716   -0.08411    0.11683
 47 Cu    0.17358   -0.04588    0.04324
 48 Cu    0.12024    0.11289    0.41606
 49 Cu    0.46990    0.22360    0.57384
 50 Cu   -0.03188    0.00248    0.05779
 51 Cu    0.03946    0.02755    0.01792
 52 Cu   -0.01392    0.01741    0.06358
 53 Cu    0.11340   -0.15838   -0.00464
 54 Cl    0.84617   -0.28758    0.65229
 55 Cl   -0.70834   -0.12944    0.47479
 56 Cl    0.32453   -0.82478    0.44260
 57 Cl    2.70622    4.30399   -0.97610
 58 Cl    0.31237    0.59658   -0.65744
 59 Cl   -0.54512    0.21636    0.70163
 60 Cl    0.33086   -0.08014   -0.22679
 61 Cl   -0.12572    0.02179   -0.25353
 62 Cl   -2.34779   -3.48368   -0.40520
 63 Cl   -0.32185   -0.68976    0.22689
 64 Cl   -0.65867    0.08160    0.49330
 65 Cl    1.34011   -0.76214   -1.02851
 66 Cl   -0.70426   -0.19424   -1.35537
 67 Cl   -0.23171    0.66422    0.15385
 68 Cl    0.40411    0.20046    0.65678
 69 Cl   -0.65008   -0.05779   -0.31274

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.802870   -0.068186   10.347129    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.270263    2.313254   10.185185    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.287087   -0.029225    9.990436    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.565968    2.283225    9.948470    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.866817    3.025822   12.164854    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.530903    0.775956   12.184337    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508336    2.980947   12.233349    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.239361    0.743874   12.219034    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.529562    1.499414   14.322022    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821972    3.779672   14.282422    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892995    1.508056   14.274275    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.196967    3.781805   14.284505    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.880788    0.000646   16.409930    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.192956    2.259324   16.407448    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277058   -0.009501   16.446571    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579645    2.255152   16.401374    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893085    3.040637   18.515897    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.567385    0.743228   18.578017    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.492197    3.045736   18.465223    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.198234    0.694007   18.470765    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.457575    1.411387   20.338879    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.813766    3.841976   20.453265    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.820315    1.347618   20.396458    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.223030    3.925532   20.686609    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.467508    4.577322   10.359919    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.885394    4.499850    9.969160    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.163466    5.306386   12.182716    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.837956    5.281346   12.245139    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.139604    6.031451   14.303168    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.504547    6.043651   14.284613    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.501583    4.542838   16.400867    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893604    4.551368   16.409024    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.194474    5.289210   18.598667    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.804449    5.303547   18.549384    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.083613    5.958307   20.684594    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.435145    6.038415   20.779928    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.584523    0.004451    9.869735    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.855924    2.094820   10.025193    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.134894    3.014261   12.182414    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.810071    0.752947   12.106315    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.117847    1.493180   14.296858    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437969    3.791664   14.295496    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.516927   -0.016055   16.426460    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.829634    2.268917   16.436487    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.162489    3.017092   18.550874    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.861330    0.732254   18.516937    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.136930    1.528517   20.743925    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.434381    3.758470   20.707524    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.236428    4.670383   10.224733    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.423148    5.293467   12.077368    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741140    6.046482   14.239337    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123137    4.532811   16.434677    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.448645    5.278820   18.608737    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.700341    6.101445   20.745134    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.364858    2.586652   22.082010    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.807515    3.601233    8.423765    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.059783    4.850310   23.358171    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.031573    0.553491    6.711208    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.578992    5.679028    6.984259    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.355930    0.380508   23.692790    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.820261    4.725096   23.246587    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.861792    1.033215    7.229201    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.954011    5.677193    6.937948    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.780700    0.260158   23.458456    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.646835    2.298731   22.097862    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.450327    3.671891    8.478262    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.386408    1.022020    8.640617    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.708387    5.702127   23.079976    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.824434    2.512375   23.480874    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.467279    3.368792    7.184727    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:19:20 -4664.400265  -1.28
iter:   2 17:20:21 -4680.898898  -1.57  -1.79
iter:   3 17:21:12 -4657.296682  -2.14  -1.43
iter:   4 17:22:08 -4656.425825  -3.03  -2.04
iter:   5 17:23:03 -4656.158512  -3.42  -2.20
iter:   6 17:24:00 -4655.935775  -3.96  -2.32
iter:   7 17:24:54 -4655.870848c -4.36  -2.37
iter:   8 17:25:47 -4655.673413c -3.07  -2.44
iter:   9 17:26:42 -4655.670182c -4.37  -2.67
iter:  10 17:27:37 -4655.652499c -3.90  -2.71
iter:  11 17:28:45 -4655.635074c -4.63  -2.82
iter:  12 17:29:58 -4655.631202c -5.06  -2.94
iter:  13 17:30:53 -4655.668911c -4.54  -3.00
iter:  14 17:31:48 -4655.631790c -4.87  -2.83
iter:  15 17:32:42 -4655.628927c -5.36  -3.24
iter:  16 17:33:36 -4655.626107c -5.33  -3.39
iter:  17 17:34:30 -4655.627266c -5.98  -3.48
iter:  18 17:35:25 -4655.627042c -6.50  -3.60
iter:  19 17:36:18 -4655.626377c -6.16  -3.66
iter:  20 17:37:12 -4655.625774c -6.13  -3.74
iter:  21 17:38:05 -4655.626038c -6.82  -3.82
iter:  22 17:39:00 -4655.626043c -7.50c -4.03c

Converged after 22 iterations.

Dipole moment: (-30.098699, -28.594404, 0.227676) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +619.307908
Potential:     -618.224666
External:        +0.000000
XC:            -4655.812598
Entropy (-ST):   -0.772926
Local:           -0.510225
--------------------------
Free energy:   -4656.012507
Extrapolated:  -4655.626043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.00127    1.17846
  0   352      1.02899    1.04177
  0   353      1.06896    0.84322
  0   354      1.12167    0.60171

  1   351      0.77161    1.86893
  1   352      0.87683    1.66548
  1   353      0.94812    1.41869
  1   354      1.01786    1.09713


Fermi level: 1.03735

No gap

Forces in eV/Ang:
  0 Cu   -0.06692   -0.47205    0.14930
  1 Cu    0.21128   -0.14139    0.90902
  2 Cu   -0.10918   -0.10413    0.16555
  3 Cu    0.01084   -0.01424    0.06763
  4 Cu   -0.02586   -0.00558    0.01475
  5 Cu   -0.11403    0.11807    0.23101
  6 Cu    0.12594   -0.03345    0.24036
  7 Cu    0.04365    0.09260    0.04881
  8 Cu   -0.01015   -0.03363    0.06027
  9 Cu    0.04478   -0.09234    0.27103
 10 Cu   -0.01638   -0.00937    0.06794
 11 Cu   -0.03937    0.00179    0.10613
 12 Cu   -0.02973   -0.06565   -0.05201
 13 Cu   -0.02757    0.01771   -0.12947
 14 Cu    0.00539   -0.02973   -0.15154
 15 Cu    0.01698    0.03806    0.05363
 16 Cu    0.08319    0.04645   -0.03839
 17 Cu   -0.44992   -0.22711   -0.67633
 18 Cu   -0.09730    0.03007   -0.20105
 19 Cu   -0.03386   -0.06828   -0.52842
 20 Cu   -0.21595    0.06192    0.70378
 21 Cu    0.27876    0.62797   -0.59108
 22 Cu   -0.21279   -0.05979    0.07494
 23 Cu   -0.06450    0.06580   -0.16099
 24 Cu    0.45189   -0.08834   -0.72809
 25 Cu    0.02423    0.21382   -0.18765
 26 Cu   -0.16412    0.05514    0.30815
 27 Cu   -0.09838   -0.09864    0.59381
 28 Cu    0.03711    0.06036    0.05195
 29 Cu   -0.05341    0.06085    0.14048
 30 Cu    0.01301    0.04611   -0.02197
 31 Cu   -0.03929   -0.00928    0.08399
 32 Cu    0.02991    0.00966   -0.06503
 33 Cu   -0.07430    0.14010   -0.24999
 34 Cu    0.11041    0.24657    0.06425
 35 Cu   -0.00389    0.09657    0.11628
 36 Cu   -0.12251   -0.10526   -0.08358
 37 Cu    0.00615    0.46197    0.11746
 38 Cu   -0.04846   -0.10345   -0.07254
 39 Cu   -0.05973   -0.03046    0.03180
 40 Cu   -0.01097    0.04445    0.02633
 41 Cu   -0.01330   -0.03396   -0.02789
 42 Cu    0.05951   -0.06531   -0.11761
 43 Cu    0.02096   -0.01975   -0.10917
 44 Cu    0.06632   -0.06303   -0.16681
 45 Cu    0.03518   -0.00400   -0.10352
 46 Cu   -0.01943   -0.07643    0.04410
 47 Cu    0.17714   -0.01714    0.00431
 48 Cu   -0.24262   -0.23478   -0.21491
 49 Cu    0.58357    0.26168    0.79637
 50 Cu   -0.03845    0.03232    0.13935
 51 Cu    0.04208    0.03166    0.03067
 52 Cu   -0.02045    0.01803    0.06734
 53 Cu    0.05701   -0.09878   -0.03046
 54 Cl    0.89930   -0.33225    0.47860
 55 Cl   -0.22076    0.24394    0.54570
 56 Cl   -0.23009   -0.53067    0.54927
 57 Cl    0.87510    1.32883   -0.45155
 58 Cl    0.32459    0.70282   -0.40647
 59 Cl   -0.21723    0.36121    0.43187
 60 Cl    0.66134    0.00115   -0.38110
 61 Cl   -0.17208   -0.10224   -0.23209
 62 Cl   -0.54720   -0.62552   -0.73800
 63 Cl   -0.25916   -0.69471    0.08798
 64 Cl   -0.62561   -0.20051    0.56984
 65 Cl    1.20978   -0.58139   -0.75593
 66 Cl   -0.98556   -0.68527   -0.85332
 67 Cl   -0.15867    0.22122    0.18979
 68 Cl    0.23095    0.50114    0.64285
 69 Cl   -0.77077   -0.03374   -0.48810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.780783   -0.106750   10.437291    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.298929    2.333403   10.257417    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.281283   -0.033761    9.989203    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.564747    2.290401    9.928733    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.857570    3.025144   12.167483    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.515665    0.787022   12.195559    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.516089    2.967333   12.260664    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.248655    0.743796   12.234385    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.532847    1.496751   14.333851    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823760    3.777457   14.295020    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891775    1.507789   14.276477    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.194118    3.783040   14.293469    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.876796    0.000628   16.405369    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.190368    2.258826   16.402344    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.278573   -0.010898   16.449340    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580194    2.253455   16.401289    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896889    3.046455   18.512213    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.550498    0.732244   18.564492    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.483824    3.054659   18.436591    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.191983    0.675474   18.425526    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.439914    1.400393   20.288898    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.829232    3.891379   20.357183    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.789837    1.312323   20.331839    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.224014    3.956310   20.692347    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.465152    4.580018   10.412428    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.882954    4.501901    9.950516    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.144134    5.317471   12.206040    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.844803    5.279842   12.295910    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.143915    6.029444   14.314291    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.500521    6.044833   14.290573    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500438    4.545851   16.398046    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892673    4.554486   16.412639    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.193616    5.291766   18.607062    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.799778    5.309432   18.545708    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.075743    5.944134   20.690111    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.419174    6.035244   20.809343    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.591945    0.006001    9.831031    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.861683    2.074154   10.022175    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.135157    3.007393   12.180289    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.808233    0.751842   12.097929    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.115177    1.491255   14.301683    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437350    3.794696   14.299614    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.521198   -0.020292   16.428036    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.832634    2.268803   16.436569    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.170465    3.014679   18.545110    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.877404    0.724948   18.500755    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.142048    1.528337   20.764251    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.441346    3.750847   20.722277    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.266552    4.706274   10.289150    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437093    5.304314   12.085670    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.738226    6.046460   14.236560    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124576    4.533298   16.440874    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.450838    5.278254   18.624795    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.699248    6.103302   20.763728    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.426688    2.595797   22.005819    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.734548    3.613756    8.513964    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.082202    4.793169   23.429682    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.094190    0.583335    6.523622    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.575683    5.723795    6.834436    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.354506    0.400135   23.830777    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.814941    4.690434   23.264439    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.805364    1.020413    7.158917    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.950962    5.597064    6.788787    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.687049    0.219304   23.535460    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.643471    2.274237   22.022465    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.488302    3.673183    8.518063    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.380258    1.049652    8.710694    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.742650    5.831031   23.082271    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.854517    2.510761   23.582281    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.482073    3.345626    7.099449    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:40:23 -4662.070405  -1.34
iter:   2 17:41:17 -4665.853953  -1.76  -1.82
iter:   3 17:42:12 -4658.239144  -2.43  -1.66
iter:   4 17:43:04 -4656.975656  -2.96  -2.00
iter:   5 17:43:58 -4656.588726  -3.76  -2.21
iter:   6 17:44:52 -4657.112262  -3.31  -2.34
iter:   7 17:45:46 -4656.435995  -3.34  -2.19
iter:   8 17:46:41 -4656.225637  -3.37  -2.45
iter:   9 17:47:36 -4656.217017c -4.37  -2.79
iter:  10 17:48:31 -4656.220353c -4.47  -2.84
iter:  11 17:49:28 -4656.213286c -4.54  -2.89
iter:  12 17:50:23 -4656.207807c -5.08  -2.96
iter:  13 17:51:20 -4656.210114c -4.83  -3.09
iter:  14 17:52:17 -4656.200916c -5.06  -3.17
iter:  15 17:53:11 -4656.200207c -5.70  -3.43
iter:  16 17:54:07 -4656.201461c -5.91  -3.53
iter:  17 17:55:03 -4656.199739c -5.90  -3.59
iter:  18 17:55:58 -4656.200281c -6.07  -3.67
iter:  19 17:56:55 -4656.200386c -6.35  -3.83
iter:  20 17:57:49 -4656.200484c -6.35  -3.94
iter:  21 17:58:46 -4656.200711c -6.93  -4.10c
iter:  22 17:59:43 -4656.200236c -7.36  -4.28c
iter:  23 18:00:37 -4656.200567c -7.61c -4.32c

Converged after 23 iterations.

Dipole moment: (-24.460154, -25.514261, 0.364032) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +616.933954
Potential:     -617.627624
External:        +0.000000
XC:            -4654.707725
Entropy (-ST):   -0.737112
Local:           -0.430617
--------------------------
Free energy:   -4656.569123
Extrapolated:  -4656.200567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.91726    1.22903
  0   352      0.95187    1.06004
  0   353      0.99927    0.82490
  0   354      1.06435    0.53608

  1   351      0.67294    1.89663
  1   352      0.77466    1.73803
  1   353      0.83863    1.55549
  1   354      0.93608    1.13814


Fermi level: 0.96389

No gap

Forces in eV/Ang:
  0 Cu    0.18784    0.00085   -0.72169
  1 Cu    0.06605   -0.49976    0.82138
  2 Cu   -0.05225   -0.13482    0.13137
  3 Cu   -0.00884   -0.05244    0.11942
  4 Cu   -0.05098    0.03384    0.09149
  5 Cu   -0.16597    0.15197    0.34089
  6 Cu    0.18784    0.07949    0.35127
  7 Cu    0.03049    0.07422    0.11258
  8 Cu   -0.01795   -0.04438    0.05336
  9 Cu    0.05798   -0.11968    0.30792
 10 Cu   -0.01876   -0.00661    0.05829
 11 Cu   -0.04051   -0.00735    0.08262
 12 Cu   -0.04622   -0.08864   -0.12057
 13 Cu   -0.03631    0.02601   -0.16120
 14 Cu   -0.00549   -0.05280   -0.23245
 15 Cu    0.02253    0.05435    0.03833
 16 Cu    0.07492    0.02971   -0.05299
 17 Cu   -0.57235   -0.27143   -0.92958
 18 Cu   -0.10814   -0.04249   -0.15372
 19 Cu    0.00169    0.01250   -0.40140
 20 Cu   -0.17779    0.13124    0.81664
 21 Cu    0.00612    0.04085    0.21330
 22 Cu    0.03631    0.06639    0.47534
 23 Cu   -0.05354   -0.07555   -0.14635
 24 Cu    0.58333   -0.10244   -0.74360
 25 Cu    0.04685    0.24860   -0.13747
 26 Cu   -0.06240   -0.00055    0.24880
 27 Cu   -0.12936   -0.24853    0.63961
 28 Cu    0.04430    0.08801    0.08895
 29 Cu   -0.06458    0.07775    0.17026
 30 Cu    0.01022    0.06059   -0.03608
 31 Cu   -0.03765   -0.01453    0.08504
 32 Cu    0.03255    0.00028   -0.09248
 33 Cu   -0.08302    0.42078   -0.63216
 34 Cu    0.20712    0.44052    0.10677
 35 Cu    0.06732    0.16658    0.11774
 36 Cu   -0.15370   -0.08889   -0.03171
 37 Cu    0.04220    0.63642    0.10012
 38 Cu   -0.06665   -0.05810   -0.02085
 39 Cu   -0.07436   -0.02152    0.05854
 40 Cu   -0.01287    0.06170    0.02550
 41 Cu   -0.02146   -0.06052   -0.03298
 42 Cu    0.08566   -0.07937   -0.17033
 43 Cu    0.02351   -0.02302   -0.11693
 44 Cu    0.15888   -0.14190   -0.26819
 45 Cu   -0.08676    0.04008   -0.01933
 46 Cu   -0.03039   -0.11821   -0.09114
 47 Cu    0.17737    0.01887   -0.04546
 48 Cu   -0.61753   -0.56867   -0.85413
 49 Cu    0.74006    0.32392    1.11597
 50 Cu   -0.04607    0.06525    0.23048
 51 Cu    0.04682    0.03658    0.03259
 52 Cu   -0.03266    0.02123    0.07435
 53 Cu   -0.00631   -0.04516   -0.04917
 54 Cl    0.82645   -0.38741    0.57482
 55 Cl    0.16798    0.78135    0.27485
 56 Cl   -0.77532   -0.30161    0.59702
 57 Cl    0.02506   -0.02560   -0.08125
 58 Cl    0.41849    0.98407   -0.22766
 59 Cl    0.05179    0.44210    0.18359
 60 Cl    0.99057    0.10329   -0.51613
 61 Cl   -0.24823   -0.46993   -0.29337
 62 Cl    0.23329    0.51558   -0.82431
 63 Cl    0.04029   -0.55513   -0.01811
 64 Cl   -0.55428   -0.33543    0.77771
 65 Cl    0.97426   -0.48945   -0.66539
 66 Cl   -1.19766   -1.08945   -0.70080
 67 Cl   -0.27577   -0.31090    0.20092
 68 Cl   -0.00325    0.70206    0.59279
 69 Cl   -0.75236   -0.00020   -0.68920

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.787455   -0.119804   10.431102    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.320955    2.300592   10.367725    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.271423   -0.047787   10.004030    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.567345    2.291328    9.923861    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.844844    3.026254   12.175617    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.489574    0.809459   12.230163    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.538470    2.961624   12.309737    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.259101    0.749718   12.254635    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.534182    1.491141   14.348306    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.829664    3.766491   14.329855    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889287    1.507114   14.283203    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.188576    3.783615   14.308301    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.869841   -0.006165   16.392289    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.185464    2.260446   16.385309    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279202   -0.016110   16.433681    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582388    2.256227   16.404087    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.906312    3.053590   18.505668    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.493269    0.702629   18.482851    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.468093    3.058452   18.401210    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.187464    0.661963   18.358070    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.411391    1.403341   20.309727    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.835732    3.918494   20.314449    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.770137    1.292572   20.317169    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.220082    3.970893   20.690105    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.505614    4.574265   10.401678    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.882968    4.521939    9.925562    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.124636    5.326572   12.241758    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.841651    5.257640   12.388509    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.150953    6.034404   14.330621    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.492071    6.051774   14.309059    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500267    4.552944   16.392731    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888907    4.555996   16.422125    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.195273    5.293775   18.606846    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.789250    5.348220   18.492430    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.085202    5.966245   20.702369    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.410842    6.045402   20.842514    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.583400    0.001320    9.796011    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.866933    2.102822   10.031178    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130423    2.996834   12.175317    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.801169    0.750070   12.094157    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.111965    1.494367   14.307958    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.435197    3.792720   14.300745    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.531525   -0.030020   16.416132    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.836948    2.266906   16.427289    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.189433    3.001426   18.519487    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.883420    0.722248   18.486294    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.144495    1.519296   20.773580    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.461404    3.745043   20.730845    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.247169    4.697855   10.286107    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.503232    5.337349   12.174859    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.732375    6.051345   14.252269    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.129488    4.536490   16.448359    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.450341    5.279386   18.643904    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.698268    6.100585   20.774722    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.542748    2.595656   21.961645    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.679902    3.681283    8.613074    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.055176    4.711673   23.537105    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.140835    0.599556    6.355481    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.614351    5.840046    6.685423    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.347112    0.442563   23.966306    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.876730    4.669661   23.239734    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.734704    0.981645    7.076937    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.967733    5.567721    6.591664    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.617217    0.141452   23.600894    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.600138    2.238465   22.003935    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.597207    3.626015    8.495518    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.286920    0.982414    8.768104    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.745229    5.920672   23.099687    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.884426    2.559506   23.713445    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.439157    3.335697    6.974048    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:02:03 -4673.079961  -1.11
iter:   2 18:02:59 -4680.361261  -1.20  -1.59
iter:   3 18:03:55 -4659.077096  -2.23  -1.40
iter:   4 18:04:52 -4658.459956  -2.94  -2.13
iter:   5 18:05:49 -4658.349606  -3.45  -2.20
iter:   6 18:06:44 -4658.528184c -2.98  -2.22
iter:   7 18:07:41 -4657.790354  -2.82  -2.23
iter:   8 18:08:37 -4657.725917  -3.98  -2.58
iter:   9 18:09:33 -4657.707795c -4.03  -2.68
iter:  10 18:10:28 -4657.711429c -4.71  -2.72
iter:  11 18:11:17 -4657.687216c -4.38  -2.78
iter:  12 18:12:22 -4657.684936c -4.45  -2.84
iter:  13 18:13:28 -4657.692316c -4.79  -3.06
iter:  14 18:14:39 -4657.683506c -4.61  -3.16
iter:  15 18:16:07 -4657.682099c -5.52  -3.31
iter:  16 18:17:34 -4657.682305c -5.53  -3.49
iter:  17 18:18:35 -4657.682083c -5.75  -3.48
iter:  18 18:19:29 -4657.681617c -6.18  -3.74
iter:  19 18:20:21 -4657.682130c -6.23  -3.83
iter:  20 18:21:14 -4657.681666c -7.07  -3.93
iter:  21 18:22:08 -4657.681485c -6.67  -4.00c
iter:  22 18:22:56 -4657.681412c -6.90  -4.09c
iter:  23 18:23:48 -4657.681313c -7.32  -4.21c
iter:  24 18:24:42 -4657.681662c -7.54c -4.19c

Converged after 24 iterations.

Dipole moment: (-20.131370, -19.334338, 0.317688) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +608.471819
Potential:     -611.797574
External:        +0.000000
XC:            -4653.639693
Entropy (-ST):   -0.657487
Local:           -0.387471
--------------------------
Free energy:   -4658.010405
Extrapolated:  -4657.681662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.89527    1.29890
  0   352      0.92868    1.14032
  0   353      0.99205    0.82617
  0   354      1.12144    0.32356

  1   351      0.64317    1.91683
  1   352      0.70032    1.85730
  1   353      0.77466    1.72178
  1   354      0.93940    1.08741


Fermi level: 0.95693

No gap

Forces in eV/Ang:
  0 Cu   -0.17721   -0.70513    0.91059
  1 Cu   -0.09165   -0.49070   -0.19620
  2 Cu   -0.07118   -0.02402    0.20805
  3 Cu   -0.02158   -0.01594    0.21863
  4 Cu   -0.07858    0.10171    0.15209
  5 Cu    0.13331   -0.12255    0.00160
  6 Cu    0.16325    0.26618    0.27083
  7 Cu   -0.13122   -0.15684    0.20923
  8 Cu   -0.02647   -0.04196    0.04402
  9 Cu    0.06623   -0.11973    0.33294
 10 Cu   -0.01763    0.00044    0.03782
 11 Cu   -0.03632    0.00522    0.04267
 12 Cu   -0.01826   -0.02457   -0.27054
 13 Cu   -0.02965    0.02391   -0.14574
 14 Cu   -0.12794   -0.08146   -0.30603
 15 Cu    0.04475    0.07255   -0.05994
 16 Cu    0.03171   -0.07415    0.00613
 17 Cu    0.08691    0.07279   -0.12341
 18 Cu    0.02074   -0.11296    0.09985
 19 Cu    0.09289    0.27304    0.19978
 20 Cu   -0.15841    0.13902    0.42370
 21 Cu   -0.04549    0.15342    0.02019
 22 Cu   -0.25501   -0.16420   -0.34291
 23 Cu   -0.02541   -0.30382    0.06869
 24 Cu    0.69821    0.15806    0.25091
 25 Cu   -0.10586    0.18517    0.10207
 26 Cu    0.40022   -0.15614   -0.10203
 27 Cu   -0.10555    0.03605   -0.28268
 28 Cu    0.01909    0.09105    0.15004
 29 Cu   -0.07526    0.06780    0.15181
 30 Cu   -0.02769    0.01058   -0.04247
 31 Cu   -0.02542   -0.02568    0.06810
 32 Cu   -0.00828   -0.05637   -0.05359
 33 Cu   -0.03882    0.14136   -0.23851
 34 Cu    0.13974    0.30416    0.07568
 35 Cu    0.11126    0.04923    0.13625
 36 Cu   -0.05589   -0.04063    0.23064
 37 Cu    0.00855    0.44439    0.16568
 38 Cu   -0.02772    0.13304    0.02846
 39 Cu   -0.04569    0.08556   -0.00378
 40 Cu   -0.03111    0.07930    0.05026
 41 Cu   -0.03587   -0.08226    0.03892
 42 Cu    0.09203   -0.05958   -0.11910
 43 Cu    0.00419   -0.03643   -0.03777
 44 Cu    0.05774   -0.04436   -0.11083
 45 Cu   -0.40832    0.11073    0.17305
 46 Cu    0.14973   -0.26086   -0.41619
 47 Cu    0.08360    0.08483   -0.11832
 48 Cu   -0.10332   -0.23147    0.07882
 49 Cu   -0.18599   -0.13055    0.02168
 50 Cu    0.05378    0.10158    0.35900
 51 Cu    0.06882    0.01689    0.02273
 52 Cu   -0.06580    0.01667    0.07128
 53 Cu   -0.05219    0.01392   -0.01200
 54 Cl    0.25879   -0.52672    0.89260
 55 Cl   -0.09366    0.27806   -0.37500
 56 Cl   -0.76799   -0.08334    0.65748
 57 Cl   -0.20868   -0.32250   -0.01747
 58 Cl    0.60952    1.30786   -0.09635
 59 Cl    0.34636    0.23231   -0.03146
 60 Cl    0.74041    0.18449   -0.83062
 61 Cl   -0.54067   -0.80718   -0.42592
 62 Cl    0.44014    0.47164   -0.68197
 63 Cl    0.35301   -0.40042   -0.09687
 64 Cl    0.03418    0.07340    0.92296
 65 Cl    0.36310   -0.57580   -0.79174
 66 Cl   -0.35496    0.30917   -1.81040
 67 Cl   -0.53929   -0.40964    0.21118
 68 Cl   -0.13721    0.67255    0.67336
 69 Cl   -0.30260   -0.06635   -0.66592

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.786599   -0.161468   10.472239    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.323773    2.242873   10.411704    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.259135   -0.057322   10.032591    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.571574    2.290370    9.936606    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.831493    3.032049   12.188312    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.482240    0.816394   12.249372    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.563276    2.973320   12.354908    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.257534    0.743964   12.278107    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.533324    1.485218   14.360327    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.837304    3.752480   14.372640    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.886649    1.506766   14.290224    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.182843    3.784508   14.321311    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.864529   -0.011633   16.367884    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.180722    2.262925   16.365560    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271390   -0.024181   16.405280    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586535    2.262390   16.402149    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.914757    3.053421   18.502759    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.465617    0.689896   18.428201    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.459519    3.054111   18.385716    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.190733    0.671184   18.328900    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.383287    1.414981   20.349285    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.834154    3.935849   20.300318    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.741833    1.273232   20.285062    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.215044    3.956877   20.696622    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.571216    4.580702   10.411873    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.874204    4.545181    9.917432    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.138318    5.322730   12.255266    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.834275    5.246361   12.427652    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.156433    6.042859   14.349755    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.482102    6.060159   14.330072    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.498464    4.557724   16.386730    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.884842    4.555308   16.432180    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.195686    5.291333   18.603291    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.780167    5.379517   18.446921    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.099020    5.997318   20.713569    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.412074    6.054097   20.870687    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.572201   -0.003818    9.788705    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.867780    2.144188   10.051075    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126006    2.997903   12.171852    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.794213    0.755044   12.090368    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.108081    1.501173   14.315178    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.431714    3.786673   14.304005    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.543591   -0.039705   16.401563    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.839808    2.263405   16.418790    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.203647    2.991049   18.497608    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.861777    0.727464   18.487822    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.156491    1.497457   20.753417    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.479705    3.745694   20.728706    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.235712    4.686545   10.304709    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.528428    5.347920   12.224881    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.732415    6.060299   14.284019    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.136962    4.539472   16.454040    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.446078    5.281125   18.659838    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.695699    6.098084   20.779962    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.631967    2.583244   21.970379    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.629185    3.730984    8.652971    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.010057    4.642787   23.644789    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.170486    0.617969    6.243004    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.685634    5.994955    6.580915    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.350300    0.473835   24.055050    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.948678    4.668588   23.173121    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.654994    0.916865    7.000002    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.986417    5.548372    6.423753    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.600749    0.066112   23.637644    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.575825    2.234298   22.036647    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.693683    3.547174    8.422732    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.211316    0.960001    8.731169    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.707107    5.960381   23.123714    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.901414    2.625460   23.837014    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.394743    3.333756    6.857369    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:26:06 -4669.449166  -1.26
iter:   2 18:27:00 -4664.710444  -1.61  -1.72
iter:   3 18:27:53 -4659.819495  -2.85  -1.74
iter:   4 18:28:43 -4659.992971  -2.95  -2.17
iter:   5 18:29:54 -4659.422155  -3.09  -2.15
iter:   6 18:30:55 -4659.213062  -3.46  -2.29
iter:   7 18:31:46 -4659.227463c -3.06  -2.39
iter:   8 18:32:40 -4659.005404c -3.95  -2.41
iter:   9 18:33:32 -4658.921512c -3.80  -2.63
iter:  10 18:34:25 -4658.905419c -3.80  -2.81
iter:  11 18:35:20 -4658.904448c -4.95  -2.99
iter:  12 18:36:13 -4658.904825c -4.46  -3.02
iter:  13 18:37:08 -4658.890354c -5.17  -3.02
iter:  14 18:38:03 -4658.892397c -4.52  -3.29
iter:  15 18:38:57 -4658.891187c -5.71  -3.51
iter:  16 18:39:52 -4658.890833c -5.75  -3.61
iter:  17 18:40:47 -4658.889058c -5.60  -3.67
iter:  18 18:41:40 -4658.889134c -6.77  -3.83
iter:  19 18:42:34 -4658.888501c -6.71  -3.86
iter:  20 18:43:30 -4658.888989c -6.96  -4.04c
iter:  21 18:44:23 -4658.888770c -6.61  -4.18c
iter:  22 18:45:18 -4658.888872c -7.28  -4.22c
iter:  23 18:46:12 -4658.889111c -7.37  -4.29c
iter:  24 18:47:06 -4658.888914c -7.00  -4.30c
iter:  25 18:48:01 -4658.889065c -7.69c -4.49c

Converged after 25 iterations.

Dipole moment: (-14.685953, -9.934532, 0.244404) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +602.684645
Potential:     -607.328125
External:        +0.000000
XC:            -4653.517005
Entropy (-ST):   -0.640910
Local:           -0.408126
--------------------------
Free energy:   -4659.209520
Extrapolated:  -4658.889065

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.87047    1.36958
  0   352      0.92432    1.11812
  0   353      0.98189    0.83242
  0   354      1.14094    0.25375

  1   351      0.62675    1.92265
  1   352      0.69181    1.85681
  1   353      0.72518    1.80560
  1   354      0.93206    1.07983


Fermi level: 0.94806

No gap

Forces in eV/Ang:
  0 Cu    0.15461    0.11983    0.29451
  1 Cu   -0.08363   -0.14720   -0.56953
  2 Cu   -0.04771    0.08270    0.19812
  3 Cu   -0.00329   -0.05398    0.22726
  4 Cu    0.01816    0.08935    0.08582
  5 Cu    0.17046   -0.13966   -0.06089
  6 Cu   -0.04254    0.17929    0.00590
  7 Cu   -0.13586   -0.19471    0.28162
  8 Cu   -0.02565   -0.02339   -0.00727
  9 Cu    0.06042    0.00681    0.17756
 10 Cu   -0.02829    0.01934   -0.01433
 11 Cu   -0.03653    0.03429   -0.01772
 12 Cu    0.04230    0.06726   -0.19838
 13 Cu   -0.00376    0.01078   -0.05194
 14 Cu   -0.17218   -0.03436   -0.13203
 15 Cu    0.04750    0.04828   -0.10856
 16 Cu    0.00853   -0.07576    0.02274
 17 Cu    0.22090    0.16971    0.11099
 18 Cu    0.10519   -0.10160    0.21502
 19 Cu    0.12963    0.30775    0.35771
 20 Cu   -0.07567    0.21867    0.28956
 21 Cu   -0.03095    0.13423   -0.02427
 22 Cu    0.06495    0.12214    0.01284
 23 Cu    0.04274   -0.25118    0.12072
 24 Cu    0.33844   -0.29071    0.21068
 25 Cu   -0.14939    0.10862    0.29275
 26 Cu    0.39217   -0.14375   -0.11459
 27 Cu    0.00897    0.04141   -0.23179
 28 Cu   -0.02401    0.00563    0.07825
 29 Cu   -0.02927    0.00860   -0.00375
 30 Cu   -0.05790   -0.04374    0.01707
 31 Cu   -0.00822   -0.05046    0.06195
 32 Cu   -0.03469   -0.05308    0.02689
 33 Cu    0.01132   -0.11123    0.13923
 34 Cu    0.03539    0.11391    0.06687
 35 Cu    0.06068   -0.20037    0.20704
 36 Cu   -0.02820    0.04053    0.38288
 37 Cu   -0.00969    0.32506    0.07785
 38 Cu    0.01138    0.14849    0.12687
 39 Cu   -0.02779    0.07949    0.02995
 40 Cu   -0.02081    0.07462   -0.00534
 41 Cu   -0.03604   -0.04108    0.07469
 42 Cu    0.01121   -0.00218    0.05410
 43 Cu   -0.01307   -0.06005    0.09523
 44 Cu   -0.05651    0.04529    0.04476
 45 Cu   -0.40300    0.08701    0.19129
 46 Cu    0.10747   -0.22842   -0.51981
 47 Cu   -0.01105    0.08243   -0.12064
 48 Cu   -0.02468   -0.37530   -0.17188
 49 Cu   -0.41262   -0.23632   -0.28723
 50 Cu    0.11544    0.03438    0.16157
 51 Cu    0.06719    0.00634    0.03283
 52 Cu   -0.08532    0.01304    0.03566
 53 Cu   -0.04952    0.03894    0.08236
 54 Cl    0.10809   -0.52605    0.71788
 55 Cl   -0.03222    0.13846   -0.48039
 56 Cl   -0.45565    0.05338    0.60879
 57 Cl   -0.29100   -0.41646   -0.04079
 58 Cl   -0.38006   -0.21766   -0.42904
 59 Cl    0.38574    0.10266   -0.08911
 60 Cl    0.24566    0.32114   -1.02581
 61 Cl    0.37073    0.65915   -0.15928
 62 Cl    0.48567    0.41318   -0.50030
 63 Cl    0.48134   -0.12781   -0.20376
 64 Cl   -0.04370   -0.11304    0.34274
 65 Cl    0.03430   -0.39249   -0.19111
 66 Cl   -0.39696    0.17824   -1.05173
 67 Cl   -0.42186   -0.31872    0.17298
 68 Cl   -0.28987    0.30434    0.76568
 69 Cl    0.14008   -0.07197   -0.71625

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.823092   -0.145635   10.464746    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.310228    2.176439   10.377350    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.243307   -0.055006   10.082672    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.578835    2.280281    9.978391    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.827551    3.042591   12.201049    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.493726    0.810660   12.259183    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.575100    2.997749   12.377975    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.242852    0.725390   12.315939    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.528816    1.479396   14.365006    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.848787    3.744355   14.420507    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.881756    1.508622   14.294617    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.175122    3.788844   14.329278    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.866489   -0.009116   16.334913    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.177748    2.266098   16.346352    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.248755   -0.032013   16.371738    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.594243    2.272260   16.391701    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.923296    3.046066   18.503792    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.459315    0.694579   18.386111    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.464302    3.040201   18.399992    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.206989    0.711225   18.341656    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.356841    1.452632   20.442897    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.830857    3.951964   20.316819    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.741413    1.293189   20.300237    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.212863    3.912856   20.709653    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.651646    4.542512   10.393104    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.852194    4.575974    9.944724    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.184544    5.306027   12.254552    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.828738    5.236785   12.441253    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.156757    6.049597   14.365965    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.473115    6.066899   14.343444    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.492080    4.556108   16.385505    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.880479    4.548114   16.446181    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.193493    5.284352   18.599606    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.774842    5.389801   18.427495    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.115797    6.037853   20.726468    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.422382    6.040068   20.903884    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.552637   -0.005681    9.832507    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.863013    2.219213   10.078205    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123001    3.010528   12.179112    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.786134    0.765659   12.094208    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.104446    1.514856   14.317678    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.425832    3.777821   14.311549    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.551706   -0.046039   16.395927    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.839830    2.254108   16.420351    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.204773    2.988459   18.486028    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.805878    0.740861   18.508052    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.173505    1.458823   20.682681    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.494095    3.754661   20.711102    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.213206    4.626717   10.276919    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.517703    5.336454   12.249756    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744260    6.068652   14.321456    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.149393    4.542821   16.459622    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.433400    5.284436   18.669580    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.693286    6.094017   20.785189    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.706982    2.536470   22.067446    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.594496    3.772777    8.617787    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.947861    4.589846   23.767288    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.180061    0.660358    6.205403    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.702426    6.061782    6.491106    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.363278    0.498596   24.080059    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.021115    4.714040   23.007898    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.668839    0.977461    6.957022    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.001544    5.546168    6.290574    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.673945   -0.004597   23.620652    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.533016    2.236036   22.114029    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.795410    3.410845    8.317536    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.095094    0.923965    8.612102    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.620013    5.922018   23.160567    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.886873    2.704018   23.981246    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.358761    3.339388    6.724163    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:49:31 -4676.998785  -1.16
iter:   2 18:50:34 -4741.221831  -1.19  -1.57
iter:   3 18:51:28 -4664.313951  -1.49  -1.18
iter:   4 18:52:22 -4661.892093  -2.72  -1.93
iter:   5 18:53:16 -4660.866716  -2.84  -2.09
iter:   6 18:54:08 -4660.242870  -3.28  -2.25
iter:   7 18:55:02 -4660.143633  -3.38  -2.38
iter:   8 18:55:56 -4660.077950c -3.30  -2.52
iter:   9 18:56:48 -4660.027232c -4.65  -2.53
iter:  10 18:57:41 -4660.089602c -4.18  -2.68
iter:  11 18:58:34 -4660.002312c -4.04  -2.53
iter:  12 18:59:25 -4660.001307c -4.76  -2.85
iter:  13 19:00:17 -4660.002199c -4.63  -2.84
iter:  14 19:01:10 -4660.007716c -4.37  -2.92
iter:  15 19:02:02 -4660.007494c -5.18  -3.31
iter:  16 19:02:55 -4660.006763c -5.26  -3.47
iter:  17 19:03:49 -4660.008538c -5.24  -3.43
iter:  18 19:04:41 -4660.004184c -6.13  -3.61
iter:  19 19:05:35 -4660.004636c -6.71  -3.72
iter:  20 19:06:27 -4660.004060c -5.49  -3.77
iter:  21 19:07:22 -4660.006058c -6.43  -3.90
iter:  22 19:08:16 -4660.005153c -5.90  -3.85
iter:  23 19:09:09 -4660.004807c -6.75  -4.20c
iter:  24 19:10:03 -4660.004310c -7.35  -4.16c
iter:  25 19:10:57 -4660.004572c -7.33  -4.38c
iter:  26 19:11:50 -4660.004452c -7.82c -4.47c

Converged after 26 iterations.

Dipole moment: (-10.867259, -1.848191, 0.331402) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +586.269527
Potential:     -594.457453
External:        +0.000000
XC:            -4651.056816
Entropy (-ST):   -0.647466
Local:           -0.435978
--------------------------
Free energy:   -4660.328186
Extrapolated:  -4660.004452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.82881    1.36346
  0   352      0.90484    1.00073
  0   353      0.93117    0.86982
  0   354      1.10871    0.23069

  1   351      0.59138    1.91671
  1   352      0.62734    1.88278
  1   353      0.67728    1.81391
  1   354      0.88304    1.10928


Fermi level: 0.90498

No gap

Forces in eV/Ang:
  0 Cu    0.22606    0.19611    0.03620
  1 Cu   -0.13268    0.15718   -0.49077
  2 Cu    0.07444    0.10264    0.10056
  3 Cu    0.05662   -0.11248    0.11092
  4 Cu    0.17392   -0.00200   -0.06193
  5 Cu    0.13245   -0.10326   -0.09424
  6 Cu   -0.25674   -0.06550   -0.20509
  7 Cu   -0.06454    0.00229    0.05456
  8 Cu    0.01154    0.03141   -0.04262
  9 Cu   -0.01819    0.11663   -0.08592
 10 Cu   -0.03617    0.05572   -0.05744
 11 Cu   -0.01552    0.03811   -0.05965
 12 Cu    0.08163    0.09006    0.14038
 13 Cu    0.05026   -0.00197    0.10171
 14 Cu   -0.04877    0.05749    0.22293
 15 Cu   -0.00011   -0.00475   -0.06163
 16 Cu   -0.02882   -0.03439    0.02713
 17 Cu    0.22926    0.14956    0.33865
 18 Cu    0.11511   -0.01676    0.21556
 19 Cu   -0.00945    0.12022    0.31577
 20 Cu    0.12787    0.24678    0.18800
 21 Cu    0.03407   -0.27406    0.35438
 22 Cu    0.08571    0.05690   -0.03264
 23 Cu    0.05555   -0.11361    0.06338
 24 Cu   -0.09206   -0.23934   -0.01659
 25 Cu    0.08810   -0.09114    0.27885
 26 Cu    0.10545   -0.05981   -0.10391
 27 Cu    0.10220    0.13352   -0.27244
 28 Cu   -0.00467   -0.11386   -0.01278
 29 Cu    0.04440   -0.05455   -0.14593
 30 Cu   -0.05348   -0.04941    0.12593
 31 Cu    0.00675   -0.04669    0.04949
 32 Cu   -0.04383    0.02983    0.12117
 33 Cu    0.06208   -0.10454    0.28614
 34 Cu   -0.05450   -0.09035    0.05075
 35 Cu    0.03331   -0.23403    0.18451
 36 Cu   -0.02130    0.04588    0.35016
 37 Cu   -0.04615    0.01518   -0.06747
 38 Cu    0.06638    0.05017    0.20097
 39 Cu   -0.02232    0.00565    0.09731
 40 Cu   -0.00357    0.02488   -0.07278
 41 Cu    0.00149    0.05712    0.06427
 42 Cu   -0.13260    0.05892    0.23734
 43 Cu   -0.02799   -0.06305    0.19905
 44 Cu   -0.12728    0.09419    0.14167
 45 Cu   -0.10995   -0.00235    0.16506
 46 Cu   -0.25700    0.08412   -0.27794
 47 Cu   -0.14455    0.04187   -0.07862
 48 Cu    0.07601   -0.20545   -0.28834
 49 Cu   -0.28699   -0.16975   -0.41607
 50 Cu    0.02474   -0.09743   -0.24287
 51 Cu    0.01357    0.00839    0.07250
 52 Cu   -0.06507    0.01621   -0.00248
 53 Cu   -0.03776    0.05902    0.22059
 54 Cl    0.32303   -0.39863   -0.30892
 55 Cl   -0.09041    0.10561   -0.08866
 56 Cl    0.18269    0.35138    0.46868
 57 Cl   -0.40161   -0.56974   -0.24031
 58 Cl   -0.33542   -0.22634   -0.38438
 59 Cl    0.19753   -0.03946    0.12264
 60 Cl   -0.55961    0.33888   -1.13418
 61 Cl    0.28599    0.52894   -0.06023
 62 Cl    0.54184    0.55687   -0.41051
 63 Cl    0.19284    0.05937   -0.29632
 64 Cl   -0.00637   -0.08630    0.02668
 65 Cl   -0.17471   -0.22481    0.35758
 66 Cl   -0.32632    0.18520   -0.31901
 67 Cl    0.30790    0.09371    0.21704
 68 Cl   -0.43478   -0.41833    0.98008
 69 Cl    0.34528   -0.07745   -0.87645

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.846181   -0.148527   10.500780    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.307042    2.148608   10.371559    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.236877   -0.052429   10.117221    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585611    2.270392    9.999974    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.830669    3.049203   12.208326    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.499618    0.807118   12.268493    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.572677    3.003714   12.397942    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.234969    0.715559   12.349550    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.528462    1.476071   14.371530    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.855649    3.743431   14.452180    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.876098    1.512869   14.295186    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.168056    3.793760   14.334828    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.869637   -0.003987   16.320504    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.177349    2.267979   16.337051    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.234023   -0.034703   16.363926    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.599007    2.277573   16.382441    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.928598    3.042717   18.503360    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.455766    0.698055   18.366228    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.468435    3.034439   18.406144    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.212515    0.732756   18.344063    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.340242    1.484578   20.491695    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.835435    3.960548   20.312769    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.731837    1.289039   20.280018    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.215350    3.893219   20.721727    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.700140    4.511039   10.401615    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.846246    4.591313    9.965664    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208797    5.297055   12.260514    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.832338    5.236962   12.459788    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.159716    6.047138   14.381717    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.467796    6.069235   14.347795    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.484886    4.554806   16.390531    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.877598    4.542777   16.459731    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.189610    5.283243   18.607807    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.772299    5.400240   18.420644    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.121593    6.055506   20.741380    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.424425    6.020364   20.948909    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.542782   -0.004339    9.859206    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.860984    2.260831   10.089516    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.124724    3.017425   12.195191    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.778113    0.771232   12.099195    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.100534    1.523840   14.317505    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.422056    3.776709   14.321133    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.551662   -0.049315   16.404890    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.839947    2.244942   16.431795    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.204734    2.989112   18.481330    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.773164    0.745710   18.523026    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.167922    1.441313   20.634825    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.498093    3.759268   20.702383    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.209284    4.590058   10.261574    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.509432    5.328534   12.255747    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749957    6.068852   14.330469    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.158307    4.545915   16.470712    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.423104    5.287131   18.684017    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.687611    6.097481   20.809705    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.811813    2.480687   22.067158    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.546328    3.825159    8.640143    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.917915    4.555437   23.907421    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.195426    0.653192    6.077695    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.697779    6.126935    6.347499    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.391327    0.524585   24.169430    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.042373    4.744205   22.850204    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.654236    1.014029    6.885890    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.052699    5.546218    6.107115    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.676283   -0.062006   23.629588    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.503170    2.211105   22.131979    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.861816    3.335101    8.293399    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.989477    0.912429    8.551573    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.602715    5.970833   23.198624    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.863458    2.729132   24.178277    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.355944    3.328541    6.543634    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:13:15 -4671.403405  -1.45
iter:   2 19:14:07 -4726.992400  -1.23  -1.67
iter:   3 19:15:01 -4666.418582  -1.48  -1.25
iter:   4 19:15:55 -4661.369249  -2.50  -1.92
iter:   5 19:16:48 -4661.555580  -3.33  -2.36
iter:   6 19:17:42 -4661.193091  -3.82  -2.34
iter:   7 19:18:36 -4660.904832  -3.29  -2.43
iter:   8 19:19:27 -4660.881034c -4.08  -2.64
iter:   9 19:20:12 -4660.892692c -5.09  -2.62
iter:  10 19:21:11 -4660.840720c -4.25  -2.63
iter:  11 19:22:00 -4660.814630c -3.97  -2.79
iter:  12 19:22:53 -4660.808125c -4.92  -2.88
iter:  13 19:23:44 -4660.808608c -4.60  -3.06
iter:  14 19:24:38 -4660.807954c -5.16  -3.17
iter:  15 19:25:31 -4660.804167c -5.21  -3.29
iter:  16 19:26:24 -4660.802313c -5.15  -3.41
iter:  17 19:27:17 -4660.803787c -5.70  -3.57
iter:  18 19:28:10 -4660.802333c -6.41  -3.69
iter:  19 19:29:02 -4660.802274c -6.47  -3.85
iter:  20 19:29:55 -4660.801218c -6.20  -3.97
iter:  21 19:30:48 -4660.801449c -7.08  -4.10c
iter:  22 19:31:42 -4660.801497c -6.99  -4.22c
iter:  23 19:32:36 -4660.801253c -7.46c -4.20c

Converged after 23 iterations.

Dipole moment: (-6.442719, 4.762137, 0.386249) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +584.196384
Potential:     -593.472859
External:        +0.000000
XC:            -4650.786517
Entropy (-ST):   -0.652170
Local:           -0.412176
--------------------------
Free energy:   -4661.127339
Extrapolated:  -4660.801253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.80280    1.39179
  0   352      0.88778    0.98902
  0   353      0.91614    0.84839
  0   354      1.09599    0.21740

  1   351      0.55754    1.92750
  1   352      0.57623    1.91325
  1   353      0.66484    1.80182
  1   354      0.86616    1.09681


Fermi level: 0.88558

No gap

Forces in eV/Ang:
  0 Cu    0.28865    0.39653   -0.54139
  1 Cu   -0.18389    0.20618   -0.44891
  2 Cu    0.14645    0.11707    0.04552
  3 Cu    0.08757   -0.14950    0.08232
  4 Cu    0.19054   -0.04651   -0.09369
  5 Cu    0.06416   -0.04348   -0.07883
  6 Cu   -0.25873   -0.13553   -0.24658
  7 Cu    0.00115    0.11425   -0.08606
  8 Cu    0.03651    0.04151   -0.01539
  9 Cu   -0.07794    0.14051   -0.20891
 10 Cu   -0.02931    0.06312   -0.04556
 11 Cu    0.00576    0.02626   -0.04950
 12 Cu    0.05400    0.07702    0.27826
 13 Cu    0.07062   -0.00382    0.16594
 14 Cu    0.03124    0.07772    0.31599
 15 Cu   -0.03839   -0.03775   -0.00049
 16 Cu   -0.04524    0.01007    0.03778
 17 Cu    0.14687    0.10906    0.32468
 18 Cu    0.08962    0.04097    0.22243
 19 Cu   -0.05592    0.03330    0.32076
 20 Cu    0.16900    0.14853    0.06891
 21 Cu    0.05215   -0.34522    0.46016
 22 Cu    0.12496    0.02932    0.10021
 23 Cu   -0.08287   -0.14020   -0.12210
 24 Cu   -0.29728   -0.08520   -0.04091
 25 Cu    0.03348   -0.10504    0.38308
 26 Cu   -0.02314   -0.01283   -0.12345
 27 Cu    0.13665    0.05794   -0.25357
 28 Cu    0.01947   -0.13830   -0.05010
 29 Cu    0.07482   -0.06231   -0.13148
 30 Cu   -0.03849   -0.02084    0.16403
 31 Cu    0.01822   -0.00822    0.01965
 32 Cu   -0.04529    0.07554    0.15599
 33 Cu    0.06696   -0.08462    0.32767
 34 Cu   -0.07225   -0.14052    0.02896
 35 Cu    0.10557    0.05777   -0.11800
 36 Cu   -0.01443    0.02544    0.35283
 37 Cu   -0.04120   -0.26429   -0.06493
 38 Cu    0.06061    0.00651    0.17969
 39 Cu   -0.00660   -0.00830    0.11058
 40 Cu   -0.00287   -0.02592   -0.06007
 41 Cu    0.03024    0.10168    0.03528
 42 Cu   -0.15557    0.06900    0.24419
 43 Cu   -0.02811   -0.04612    0.18928
 44 Cu   -0.12389    0.09730    0.13884
 45 Cu    0.04282   -0.05578    0.15539
 46 Cu   -0.05771   -0.01892   -0.40527
 47 Cu   -0.17358    0.01935   -0.05983
 48 Cu    0.16675   -0.04169   -0.25777
 49 Cu   -0.21741   -0.12375   -0.43905
 50 Cu   -0.05171   -0.11826   -0.33512
 51 Cu   -0.03488    0.00105    0.08178
 52 Cu   -0.03456    0.02486   -0.01320
 53 Cu   -0.06959    0.02228    0.26533
 54 Cl    0.15232   -0.12776   -0.08326
 55 Cl   -0.10608    0.05603   -0.38772
 56 Cl    0.43198    0.48682    0.29753
 57 Cl   -0.35834   -0.48869   -0.30987
 58 Cl   -0.39416   -0.43205   -0.35776
 59 Cl    0.01134   -0.05338    0.13977
 60 Cl   -0.67633    0.25985   -0.88158
 61 Cl    0.35063    0.60772    0.10724
 62 Cl    0.46688    0.48424   -0.23045
 63 Cl    0.25051    0.27411   -0.35078
 64 Cl   -0.02928    0.01687   -0.00439
 65 Cl   -0.16107   -0.09864    0.35176
 66 Cl   -0.22489    0.01191    0.20575
 67 Cl    0.53234   -0.02065    0.23913
 68 Cl   -0.61987   -0.81677    1.00798
 69 Cl    0.31427   -0.10380   -0.74703

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.869269   -0.151419   10.536814    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.303856    2.120777   10.365769    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.230447   -0.049852   10.151770    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.592386    2.260504   10.021558    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.833787    3.055816   12.215604    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.505510    0.803576   12.277802    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.570255    3.009678   12.417909    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.227085    0.705729   12.383162    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.528108    1.472746   14.378054    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.862511    3.742507   14.483853    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.870440    1.517115   14.295756    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.160990    3.798677   14.340378    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.872785    0.001142   16.306096    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.176950    2.269860   16.327750    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.219292   -0.037394   16.356114    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.603771    2.282886   16.373181    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.933901    3.039369   18.502927    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.452216    0.701530   18.346344    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.472567    3.028677   18.412296    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.218040    0.754287   18.346471    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.323643    1.516525   20.540492    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.840013    3.969133   20.308720    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.722262    1.284888   20.259799    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.217837    3.873582   20.733801    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.748633    4.479566   10.410125    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.840297    4.606652    9.986603    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.233050    5.288083   12.266475    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.835938    5.237140   12.478323    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.162676    6.044678   14.397470    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.462477    6.071571   14.352146    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.477692    4.553504   16.395557    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874716    4.537439   16.473280    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.185728    5.282134   18.616008    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.769756    5.410678   18.413794    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.127390    6.073159   20.756292    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.426468    6.000660   20.993935    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.532927   -0.002997    9.885905    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.858954    2.302449   10.100827    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126447    3.024323   12.211270    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.770091    0.776806   12.104183    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.096622    1.532823   14.317333    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.418280    3.775597   14.330717    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.551618   -0.052592   16.413853    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.840064    2.235776   16.443238    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.204694    2.989765   18.476632    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.740451    0.750560   18.537999    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.162338    1.423803   20.586970    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.502092    3.763874   20.693665    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.205362    4.553400   10.246230    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.501160    5.320613   12.261739    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.755655    6.069053   14.339482    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.167221    4.549009   16.481802    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.412807    5.289827   18.698454    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.681936    6.100945   20.834221    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.916645    2.424903   22.066869    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.498161    3.877541    8.662499    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.887969    4.521027   24.047554    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.210791    0.646026    5.949986    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.693133    6.192087    6.203891    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.419377    0.550574   24.258801    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.063631    4.774369   22.692510    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.639634    1.050597    6.814757    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.103854    5.546267    5.923655    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.678621   -0.119415   23.638525    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.473324    2.186174   22.149930    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.928222    3.259358    8.269261    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.883859    0.900892    8.491044    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.585418    6.019648   23.236682    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.840043    2.754246   24.375307    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.353127    3.317695    6.363104    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:34:01 -4673.501849  -1.44
iter:   2 19:35:07 -4739.125164  -1.09  -1.65
iter:   3 19:36:00 -4668.057593  -1.38  -1.22
iter:   4 19:36:53 -4661.846431  -2.39  -1.88
iter:   5 19:37:48 -4662.011444  -3.27  -2.32
iter:   6 19:38:44 -4661.525552  -3.64  -2.31
iter:   7 19:39:37 -4661.180615  -3.27  -2.42
iter:   8 19:40:31 -4661.224133c -3.83  -2.62
iter:   9 19:41:25 -4661.213389c -4.67  -2.48
iter:  10 19:42:21 -4661.130234c -4.50  -2.58
iter:  11 19:43:16 -4661.123855c -3.69  -2.69
iter:  12 19:44:10 -4661.109008c -4.31  -2.94
iter:  13 19:45:05 -4661.093969c -4.30  -3.02
iter:  14 19:46:00 -4661.090967c -4.64  -3.17
iter:  15 19:46:54 -4661.093582c -4.84  -3.32
iter:  16 19:47:50 -4661.089246c -5.39  -3.37
iter:  17 19:48:44 -4661.082109c -5.77  -3.56
iter:  18 19:49:39 -4661.084685c -6.48  -3.71
iter:  19 19:50:35 -4661.085921c -6.27  -3.78
iter:  20 19:51:29 -4661.086436c -6.28  -3.81
iter:  21 19:52:24 -4661.085705c -6.63  -3.98
iter:  22 19:53:19 -4661.086114c -6.38  -4.04c
iter:  23 19:54:14 -4661.085612c -6.94  -4.11c
iter:  24 19:55:09 -4661.085678c -7.51c -4.24c

Converged after 24 iterations.

Dipole moment: (-2.274088, 10.950851, 0.446506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +586.636415
Potential:     -595.889603
External:        +0.000000
XC:            -4651.115209
Entropy (-ST):   -0.660841
Local:           -0.386861
--------------------------
Free energy:   -4661.416099
Extrapolated:  -4661.085678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.79321    1.41550
  0   352      0.87529    1.03184
  0   353      0.92368    0.79290
  0   354      1.09485    0.21206

  1   351      0.54280    1.93469
  1   352      0.58566    1.90146
  1   353      0.67084    1.78339
  1   354      0.86088    1.10348


Fermi level: 0.88166

No gap

Forces in eV/Ang:
  0 Cu    0.27934    0.51835   -1.04667
  1 Cu   -0.22169    0.28725   -0.38704
  2 Cu    0.22305    0.13565   -0.03920
  3 Cu    0.13129   -0.19050    0.04456
  4 Cu    0.20649   -0.08733   -0.12462
  5 Cu   -0.00517    0.01579   -0.06484
  6 Cu   -0.25312   -0.19883   -0.28345
  7 Cu    0.07377    0.22025   -0.22189
  8 Cu    0.06449    0.05175    0.01183
  9 Cu   -0.13606    0.16481   -0.33095
 10 Cu   -0.02511    0.07571   -0.03052
 11 Cu    0.02540    0.01512   -0.03942
 12 Cu    0.02328    0.06578    0.41559
 13 Cu    0.08955   -0.00760    0.22795
 14 Cu    0.11812    0.09813    0.41002
 15 Cu   -0.07698   -0.07315    0.05971
 16 Cu   -0.06444    0.05414    0.04389
 17 Cu    0.07736    0.06972    0.29445
 18 Cu    0.06623    0.10565    0.22597
 19 Cu   -0.11786   -0.05751    0.31359
 20 Cu    0.23839    0.03472   -0.04485
 21 Cu    0.09922   -0.41578    0.52353
 22 Cu    0.16690    0.00079    0.22183
 23 Cu   -0.32543   -0.26048   -0.53287
 24 Cu   -0.58222    0.11798   -0.08057
 25 Cu   -0.07396   -0.10935    0.50143
 26 Cu   -0.14569    0.02806   -0.14560
 27 Cu    0.16534   -0.02515   -0.21934
 28 Cu    0.04775   -0.16885   -0.08853
 29 Cu    0.10477   -0.07034   -0.11569
 30 Cu   -0.02617    0.00928    0.20216
 31 Cu    0.03117    0.03096   -0.01234
 32 Cu   -0.04959    0.11960    0.17621
 33 Cu    0.07371   -0.06509    0.35496
 34 Cu   -0.08213   -0.18827   -0.01086
 35 Cu    0.34620    0.93797   -1.22996
 36 Cu   -0.00090   -0.01277    0.34806
 37 Cu   -0.00519   -0.59840   -0.09860
 38 Cu    0.05272   -0.03415    0.15392
 39 Cu    0.00271   -0.01804    0.13599
 40 Cu   -0.00299   -0.07944   -0.04889
 41 Cu    0.06019    0.14883    0.00150
 42 Cu   -0.18138    0.07983    0.25028
 43 Cu   -0.02848   -0.03268    0.17713
 44 Cu   -0.12180    0.10638    0.13588
 45 Cu    0.18944   -0.11043    0.13922
 46 Cu    0.16283   -0.15330   -0.59081
 47 Cu   -0.20902   -0.00797   -0.04516
 48 Cu    0.29637    0.13571   -0.24068
 49 Cu   -0.15206   -0.07578   -0.45202
 50 Cu   -0.13258   -0.13881   -0.43142
 51 Cu   -0.08166   -0.00285    0.08907
 52 Cu   -0.00748    0.03383   -0.03006
 53 Cu   -0.11433   -0.00795    0.28768
 54 Cl   -0.09211    0.23897    0.28574
 55 Cl    0.00235   -0.02977   -0.64591
 56 Cl    0.66251    0.66211    0.10647
 57 Cl   -0.31639   -0.39140   -0.37111
 58 Cl   -0.43692   -0.58569   -0.36311
 59 Cl   -0.17303   -0.04671    0.19014
 60 Cl   -0.74405   -0.37510    0.56281
 61 Cl    0.40348    0.68564    0.22976
 62 Cl    0.39010    0.39679   -0.10465
 63 Cl    0.33558    0.45602   -0.41395
 64 Cl   -0.01967    0.15060   -0.00213
 65 Cl   -0.18555    0.03569    0.33084
 66 Cl   -0.09155   -0.14435    0.65630
 67 Cl    0.68442   -0.20285    0.27747
 68 Cl   -0.86944   -1.21826    1.04341
 69 Cl    0.25567   -0.12325   -0.58859

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.898642   -0.134659   10.498799    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.281260    2.115878   10.319959    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.241074   -0.038384   10.174798    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.604682    2.239974   10.047176    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.852074    3.055314   12.212131    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.516185    0.796698   12.275322    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.551135    3.006367   12.406407    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.222384    0.713023   12.386289    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.530834    1.474504   14.379887    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.858064    3.751747   14.483058    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.865288    1.524926   14.294222    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.158511    3.802561   14.339604    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.877459    0.008313   16.323492    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.183126    2.271018   16.336633    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.216045   -0.032945   16.373947    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.602065    2.282878   16.371036    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.932620    3.038329   18.506711    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.461171    0.712288   18.356105    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.482354    3.029006   18.440092    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215778    0.772031   18.381521    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.331333    1.543350   20.593121    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.851459    3.947986   20.354103    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.727136    1.287031   20.269836    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.196725    3.833296   20.703287    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.752231    4.469973   10.392093    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.831584    4.611544   10.038553    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.247745    5.279657   12.254382    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.845290    5.239229   12.455742    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.166808    6.033667   14.399668    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.466271    6.068975   14.347451    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.471528    4.552544   16.412659    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874689    4.534719   16.481174    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.180343    5.288058   18.629504    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.773848    5.410620   18.434147    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129318    6.079199   20.764010    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.456618    6.051265   20.934425    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.524001   -0.005445    9.940719    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.855599    2.302141   10.104909    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130543    3.029314   12.231888    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.764951    0.780160   12.119231    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.094381    1.534975   14.313051    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.419697    3.782919   14.335850    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.539158   -0.048890   16.434176    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.837367    2.227256   16.461306    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.193786    2.998177   18.483535    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.723764    0.749420   18.562471    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.169320    1.399643   20.507699    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.490190    3.769615   20.679331    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.215315    4.527950   10.208229    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.480496    5.306088   12.233771    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751791    6.060895   14.321314    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.168016    4.551003   16.493138    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.404135    5.294303   18.701505    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.671641    6.100932   20.863006    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.965243    2.388083   22.131176    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.482867    3.903604    8.602677    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.899828    4.556984   24.129945    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.205286    0.648187    5.897864    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.673317    6.203876    6.134679    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.426908    0.562579   24.286988    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.039216    4.781628   22.610583    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.665993    1.108092    6.800888    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.142976    5.567341    5.842767    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.732880   -0.122345   23.591362    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.450945    2.190792   22.205874    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.958975    3.201130    8.244509    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.807340    0.886303    8.420785    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.602659    5.996217   23.282306    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.758852    2.698125   24.549257    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.355482    3.306655    6.228695    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:56:34 -4668.711681  -1.53
iter:   2 19:57:29 -4702.497658  -1.45  -1.77
iter:   3 19:58:24 -4664.603880  -2.24  -1.34
iter:   4 19:59:19 -4663.207959  -2.24  -2.08
iter:   5 20:00:14 -4662.116098  -3.35  -2.15
iter:   6 20:01:10 -4661.959767  -3.31  -2.43
iter:   7 20:02:04 -4661.936657c -4.27  -2.58
iter:   8 20:02:59 -4661.943727c -3.68  -2.69
iter:   9 20:03:53 -4661.916715c -4.51  -2.85
iter:  10 20:04:48 -4661.899270c -4.43  -2.97
iter:  11 20:05:43 -4661.976701c -4.36  -3.03
iter:  12 20:06:37 -4661.905191c -4.68  -2.84
iter:  13 20:07:31 -4661.903484c -5.54  -3.28
iter:  14 20:08:25 -4661.896869c -5.01  -3.32
iter:  15 20:09:14 -4661.903716c -5.74  -3.45
iter:  16 20:10:10 -4661.903278c -6.21  -3.52
iter:  17 20:11:10 -4661.900073c -5.57  -3.56
iter:  18 20:12:14 -4661.899793c -6.71  -3.92
iter:  19 20:13:23 -4661.899254c -6.31  -3.98
iter:  20 20:14:14 -4661.899705c -6.97  -4.15c
iter:  21 20:15:13 -4661.899005c -7.18  -4.19c
iter:  22 20:16:09 -4661.899018c -7.36  -4.32c
iter:  23 20:17:03 -4661.899235c -7.46c -4.45c

Converged after 23 iterations.

Dipole moment: (-2.579739, 10.999089, 0.361216) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +569.831823
Potential:     -583.210408
External:        +0.000000
XC:            -4647.756101
Entropy (-ST):   -0.662018
Local:           -0.433539
--------------------------
Free energy:   -4662.230244
Extrapolated:  -4661.899235

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.75532    1.39523
  0   352      0.83273    1.03088
  0   353      0.88151    0.79017
  0   354      1.05264    0.21105

  1   351      0.50192    1.93350
  1   352      0.54861    1.89599
  1   353      0.62763    1.78429
  1   354      0.81038    1.14171


Fermi level: 0.83891

No gap

Forces in eV/Ang:
  0 Cu    0.19037    0.37738   -0.98197
  1 Cu   -0.15646    0.37300   -0.36170
  2 Cu    0.19581    0.06571   -0.11910
  3 Cu    0.10301   -0.14463   -0.04930
  4 Cu    0.13578   -0.09953   -0.08438
  5 Cu    0.01361    0.00452   -0.07393
  6 Cu   -0.15830   -0.17315   -0.28640
  7 Cu    0.06610    0.20302   -0.28911
  8 Cu    0.03957    0.03696    0.05102
  9 Cu   -0.15094    0.10872   -0.27454
 10 Cu    0.01428    0.02804    0.03856
 11 Cu    0.05694   -0.00584    0.01044
 12 Cu    0.00605    0.02611    0.32219
 13 Cu    0.07303   -0.01099    0.21791
 14 Cu    0.09255    0.04685    0.25309
 15 Cu   -0.08693   -0.06407    0.09471
 16 Cu   -0.08417    0.07647    0.01378
 17 Cu    0.05696   -0.00449    0.13780
 18 Cu    0.03487    0.13291    0.18408
 19 Cu   -0.07800   -0.11218    0.22050
 20 Cu    0.27347   -0.07616   -0.01911
 21 Cu    0.05189   -0.37278    0.52148
 22 Cu    0.40146    0.30128    0.45728
 23 Cu   -0.28476   -0.07390   -0.46756
 24 Cu   -0.67078    0.18334   -0.23585
 25 Cu    0.28171   -0.22713    0.21717
 26 Cu   -0.20726    0.06623   -0.07618
 27 Cu    0.11421   -0.00688   -0.21478
 28 Cu    0.00314   -0.07589   -0.09979
 29 Cu    0.10780   -0.04825   -0.01748
 30 Cu    0.01849    0.02880    0.16027
 31 Cu    0.02178    0.08079   -0.04508
 32 Cu   -0.05964    0.13154    0.12484
 33 Cu    0.05192   -0.10947    0.40146
 34 Cu   -0.07960   -0.18255    0.04569
 35 Cu    0.18378    0.36985   -1.02658
 36 Cu    0.04471   -0.01163    0.29734
 37 Cu    0.01685   -0.61131   -0.11862
 38 Cu    0.02248   -0.06153    0.01956
 39 Cu    0.05554   -0.04292    0.13829
 40 Cu   -0.00172   -0.11389    0.02486
 41 Cu    0.06252    0.12262   -0.01863
 42 Cu   -0.11969    0.06112    0.15182
 43 Cu   -0.03172    0.03299    0.07127
 44 Cu   -0.10640    0.12766    0.07892
 45 Cu    0.18433   -0.13918    0.04080
 46 Cu   -0.22819    0.23322   -0.01385
 47 Cu   -0.20611   -0.07089    0.03276
 48 Cu    0.13644    0.13129   -0.22104
 49 Cu   -0.06192    0.00375   -0.28893
 50 Cu   -0.11080   -0.07156   -0.27243
 51 Cu   -0.12395   -0.01849    0.03743
 52 Cu    0.03826    0.04089   -0.02426
 53 Cu   -0.04018   -0.03408    0.28503
 54 Cl    0.12215    0.23436   -0.18837
 55 Cl   -0.11228    0.04244   -0.22081
 56 Cl    0.33076    0.01644    0.15194
 57 Cl   -0.22675   -0.20789   -0.46841
 58 Cl    0.18127    0.43306    0.05520
 59 Cl   -0.28088   -0.07999    0.16352
 60 Cl   -0.41251   -0.20018    0.45407
 61 Cl   -0.20099   -0.39019   -0.15011
 62 Cl    0.27662    0.23951   -0.11812
 63 Cl    0.00924   -0.06654   -0.22511
 64 Cl   -0.05115    0.12470   -0.32633
 65 Cl   -0.18312    0.11790    0.39027
 66 Cl   -0.00228   -0.15865    0.88605
 67 Cl    0.40178   -0.07880    0.24701
 68 Cl   -0.11805   -0.33576    0.84166
 69 Cl    0.15848   -0.13676   -0.48425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.920228   -0.120112   10.458556    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.266275    2.134952   10.280557    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.255286   -0.029098   10.185309    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.615942    2.220928   10.060313    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.867065    3.052347   12.210511    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.524610    0.791130   12.271950    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.534664    2.998600   12.392896    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.221350    0.722647   12.383342    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.534219    1.475663   14.387479    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.849175    3.760767   14.477955    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.862666    1.530631   14.297112    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.158936    3.805195   14.342337    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.879916    0.014461   16.342001    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.189530    2.271406   16.350182    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.214368   -0.030525   16.390520    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.597585    2.280777   16.372818    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.928095    3.041678   18.508567    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.469340    0.718241   18.362600    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.489991    3.036097   18.464910    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.213034    0.779874   18.411305    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.344533    1.555758   20.623278    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.864346    3.935127   20.382451    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.749806    1.303271   20.291016    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.169740    3.808274   20.662060    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.729163    4.469983   10.381877    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.843235    4.605142   10.079734    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.250882    5.277086   12.247545    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.856686    5.240880   12.436392    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.169379    6.025168   14.400834    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.472299    6.066317   14.348192    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.467908    4.553951   16.430362    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.875143    4.537944   16.485591    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.172711    5.297958   18.645732    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.777503    5.403937   18.469089    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.126524    6.075366   20.775891    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.481371    6.089709   20.855464    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.523297   -0.006931    9.990648    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.856739    2.275344   10.102766    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.133567    3.031138   12.246004    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.764241    0.781296   12.135080    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.091560    1.531172   14.314597    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.422790    3.792602   14.340207    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.528391   -0.045281   16.453097    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.834469    2.223545   16.475869    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.183153    3.010581   18.489466    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.715521    0.741541   18.579377    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.159882    1.396405   20.458395    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.473680    3.768989   20.673604    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.228991    4.515137   10.179808    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.460938    5.296216   12.202972    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745917    6.055141   14.304520    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.163209    4.551309   16.503481    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.399965    5.299631   18.707413    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.662179    6.100457   20.901884    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.024854    2.357703   22.164884    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.453785    3.935403    8.567928    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.902304    4.558349   24.223790    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.207892    0.643480    5.793570    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.670030    6.261106    6.059233    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.430151    0.576307   24.340847    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.024127    4.776629   22.564006    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.653808    1.108862    6.753629    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.190897    5.574060    5.738653    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.748593   -0.149345   23.565894    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.430181    2.185821   22.215214    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.976169    3.174631    8.251892    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.745541    0.874917    8.401381    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.623857    6.001022   23.328990    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.713637    2.673004   24.742452    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.366416    3.284334    6.081965    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:18:29 -4665.916801  -1.67
iter:   2 20:19:23 -4671.561715  -1.91  -1.96
iter:   3 20:20:18 -4664.422434  -3.10  -1.68
iter:   4 20:21:13 -4662.935048  -2.78  -2.18
iter:   5 20:22:07 -4662.650898  -3.42  -2.39
iter:   6 20:23:02 -4662.648824c -4.01  -2.50
iter:   7 20:23:57 -4662.615111c -3.75  -2.62
iter:   8 20:24:49 -4662.581799c -4.42  -2.78
iter:   9 20:25:43 -4662.585850c -4.53  -2.96
iter:  10 20:26:38 -4662.580182c -4.38  -3.00
iter:  11 20:27:30 -4662.577533c -4.93  -3.09
iter:  12 20:28:25 -4662.573406c -5.58  -3.30
iter:  13 20:29:19 -4662.567096c -5.71  -3.40
iter:  14 20:30:14 -4662.571754c -5.48  -3.45
iter:  15 20:31:09 -4662.571980c -5.99  -3.53
iter:  16 20:32:04 -4662.569301c -5.76  -3.56
iter:  17 20:32:59 -4662.567713c -6.25  -3.72
iter:  18 20:33:54 -4662.569478c -6.25  -3.82
iter:  19 20:34:48 -4662.569655c -6.63  -4.14c
iter:  20 20:35:43 -4662.569045c -7.31  -4.34c
iter:  21 20:36:37 -4662.569619c -7.75c -4.39c

Converged after 21 iterations.

Dipole moment: (-1.442427, 13.019432, 0.282175) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +562.673925
Potential:     -577.906588
External:        +0.000000
XC:            -4646.578163
Entropy (-ST):   -0.668747
Local:           -0.424420
--------------------------
Free energy:   -4662.903992
Extrapolated:  -4662.569619

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.73689    1.38624
  0   352      0.81216    1.03105
  0   353      0.85574    0.81530
  0   354      1.03136    0.21245

  1   351      0.47812    1.93556
  1   352      0.53284    1.89118
  1   353      0.60336    1.79135
  1   354      0.78213    1.17924


Fermi level: 0.81837

No gap

Forces in eV/Ang:
  0 Cu    0.14228    0.18750   -0.72601
  1 Cu   -0.06651    0.31169   -0.29684
  2 Cu    0.14508   -0.00479   -0.14852
  3 Cu    0.04505   -0.04455   -0.03110
  4 Cu    0.05835   -0.10197   -0.03335
  5 Cu    0.04539   -0.01157   -0.06028
  6 Cu   -0.06486   -0.12084   -0.25605
  7 Cu    0.03471    0.17215   -0.32421
  8 Cu   -0.00133    0.03009    0.04223
  9 Cu   -0.12858    0.04724   -0.21615
 10 Cu    0.04282   -0.00508    0.06857
 11 Cu    0.07668   -0.02297    0.03701
 12 Cu    0.00913   -0.02647    0.25757
 13 Cu    0.04234   -0.00215    0.19750
 14 Cu    0.05990    0.01458    0.12332
 15 Cu   -0.07754   -0.03011    0.10167
 16 Cu   -0.11185    0.06692   -0.05029
 17 Cu    0.11202   -0.00618    0.13716
 18 Cu    0.00353    0.09583    0.11710
 19 Cu   -0.04540   -0.12925    0.13535
 20 Cu    0.31301   -0.13856    0.00308
 21 Cu   -0.04010   -0.38260    0.62742
 22 Cu    0.28077    0.37406    0.28135
 23 Cu   -0.17111    0.06811   -0.25337
 24 Cu   -0.48866    0.15892   -0.28885
 25 Cu    0.33350   -0.20008    0.07544
 26 Cu   -0.20929    0.08983    0.01424
 27 Cu    0.02399    0.02062   -0.25414
 28 Cu   -0.02965    0.01020   -0.10434
 29 Cu    0.09480   -0.03247    0.01847
 30 Cu    0.05557    0.04229    0.13165
 31 Cu    0.00118    0.08695   -0.05929
 32 Cu   -0.07032    0.13464    0.02223
 33 Cu    0.03525   -0.05380    0.27105
 34 Cu   -0.04271   -0.14018    0.08959
 35 Cu   -0.02085   -0.22564   -0.55209
 36 Cu    0.07119    0.00414    0.24858
 37 Cu   -0.02211   -0.44650   -0.06525
 38 Cu    0.00197   -0.08698   -0.07839
 39 Cu    0.10313   -0.06233    0.13286
 40 Cu    0.01796   -0.09761    0.05699
 41 Cu    0.04108    0.06976   -0.03431
 42 Cu   -0.07692    0.03694    0.06465
 43 Cu   -0.03382    0.07388    0.00519
 44 Cu   -0.07059    0.09984    0.00990
 45 Cu    0.14228   -0.12317   -0.05439
 46 Cu   -0.21695    0.32418    0.23597
 47 Cu   -0.18719   -0.07452    0.06308
 48 Cu   -0.05479    0.10472   -0.17869
 49 Cu    0.01845    0.05054   -0.08541
 50 Cu   -0.08266   -0.02957   -0.14449
 51 Cu   -0.14057   -0.00691   -0.00807
 52 Cu    0.06326    0.03346   -0.00165
 53 Cu    0.02038   -0.06234    0.28783
 54 Cl    0.16108    0.32100   -0.20705
 55 Cl   -0.10642    0.03915   -0.17316
 56 Cl    0.22717   -0.20931    0.15272
 57 Cl   -0.08563    0.04223   -0.42783
 58 Cl   -0.08099   -0.06969   -0.13489
 59 Cl   -0.29377   -0.09082    0.09594
 60 Cl   -0.10070    0.09582   -0.04911
 61 Cl    0.07036    0.08175    0.05338
 62 Cl    0.13080    0.01631   -0.12387
 63 Cl   -0.08396   -0.23195   -0.12750
 64 Cl   -0.00484    0.20701   -0.12535
 65 Cl   -0.17166    0.15607    0.24968
 66 Cl    0.04199   -0.14803    0.65636
 67 Cl    0.09081   -0.00042    0.22052
 68 Cl    0.17117   -0.08512    0.65378
 69 Cl    0.08904   -0.14702   -0.34440

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.941813   -0.105564   10.418313    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.251291    2.154026   10.241156    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.269498   -0.019813   10.195819    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.627202    2.201882   10.073451    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.882056    3.049379   12.208890    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.533035    0.785563   12.268578    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.518193    2.990832   12.379384    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.220317    0.732271   12.380394    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.537605    1.476822   14.395072    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.840286    3.769787   14.472852    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.860043    1.536335   14.300003    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.159361    3.807829   14.345070    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.882373    0.020608   16.360511    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195934    2.271794   16.363731    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.212692   -0.028105   16.407092    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.593104    2.278677   16.374599    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.923570    3.045027   18.510424    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.477509    0.724195   18.369095    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.497628    3.043188   18.489728    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.210290    0.787718   18.441090    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.357732    1.568167   20.653434    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.877233    3.922268   20.410799    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.772476    1.319512   20.312196    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.142755    3.783252   20.620832    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.706095    4.469993   10.371661    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.854886    4.598740   10.120914    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.254020    5.274514   12.240708    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.868083    5.242532   12.417042    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.171949    6.016670   14.402000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.478328    6.063659   14.348933    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.464289    4.555359   16.448065    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.875598    4.541168   16.490008    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.165078    5.307858   18.661960    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.781159    5.397255   18.504032    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.123730    6.071532   20.787771    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.506124    6.128152   20.776504    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.522593   -0.008418   10.040577    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.857880    2.248548   10.100624    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.136591    3.032962   12.260120    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.763531    0.782432   12.150928    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.088738    1.527369   14.316144    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.425883    3.802284   14.344565    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.517624   -0.041672   16.472018    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.831571    2.219833   16.490433    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.172519    3.022985   18.495396    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.707279    0.733662   18.596283    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.150445    1.393167   20.409092    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.457169    3.768364   20.667878    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.242667    4.502325   10.151387    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.441380    5.286345   12.172174    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.740043    6.049387   14.287726    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.158401    4.551615   16.513825    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.395796    5.304959   18.713320    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.652716    6.099981   20.940762    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.084465    2.327323   22.198592    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.424702    3.967201    8.533178    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.904779    4.559715   24.317636    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.210499    0.638772    5.689277    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.666743    6.318336    5.983787    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.433395    0.590035   24.394706    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.009038    4.771630   22.517430    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.641623    1.109632    6.706370    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.238817    5.580779    5.634539    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.764305   -0.176346   23.540426    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.409416    2.180850   22.224553    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.993364    3.148133    8.259275    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.683742    0.863531    8.381978    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.645056    6.005828   23.375675    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.668422    2.647883   24.935648    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.377350    3.262012    5.935235    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:38:03 -4665.994423  -1.68
iter:   2 20:38:56 -4669.450212  -1.98  -1.99
iter:   3 20:39:49 -4664.361263  -3.20  -1.76
iter:   4 20:41:03 -4663.270322  -2.89  -2.23
iter:   5 20:42:15 -4663.016439  -3.34  -2.39
iter:   6 20:43:21 -4662.983276c -4.20  -2.44
iter:   7 20:44:28 -4662.986813c -3.89  -2.65
iter:   8 20:45:25 -4662.949024c -4.44  -2.75
iter:   9 20:46:21 -4662.951662c -4.54  -2.93
iter:  10 20:47:15 -4662.941095c -4.46  -3.00
iter:  11 20:48:11 -4662.931848c -4.84  -3.13
iter:  12 20:49:07 -4662.928327c -5.30  -3.33
iter:  13 20:50:02 -4662.933021c -6.05  -3.42
iter:  14 20:50:58 -4662.938563c -5.39  -3.45
iter:  15 20:51:53 -4662.934214c -6.48  -3.47
iter:  16 20:52:52 -4662.932186c -5.86  -3.63
iter:  17 20:53:49 -4662.930427c -6.08  -3.75
iter:  18 20:54:42 -4662.930443c -6.41  -3.74
iter:  19 20:55:36 -4662.932117c -6.47  -3.82
iter:  20 20:56:30 -4662.932049c -7.52c -4.17c

Converged after 20 iterations.

Dipole moment: (-0.310474, 14.850968, 0.196922) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +558.416460
Potential:     -574.830180
External:        +0.000000
XC:            -4645.754002
Entropy (-ST):   -0.676653
Local:           -0.426001
--------------------------
Free energy:   -4663.270376
Extrapolated:  -4662.932049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.71978    1.37826
  0   352      0.79184    1.03771
  0   353      0.83189    0.83890
  0   354      1.01023    0.21655

  1   351      0.45896    1.93568
  1   352      0.52155    1.88299
  1   353      0.58262    1.79463
  1   354      0.75476    1.21951


Fermi level: 0.79939

No gap

Forces in eV/Ang:
  0 Cu    0.09721    0.00897   -0.47459
  1 Cu    0.03058    0.25084   -0.23044
  2 Cu    0.09326   -0.08512   -0.17999
  3 Cu   -0.01104    0.06474   -0.00871
  4 Cu   -0.02296   -0.10831    0.01863
  5 Cu    0.07337   -0.02174   -0.03907
  6 Cu    0.02842   -0.07017   -0.22714
  7 Cu    0.00105    0.13237   -0.35001
  8 Cu   -0.04246    0.02395    0.02887
  9 Cu   -0.10417   -0.01261   -0.16394
 10 Cu    0.07038   -0.03408    0.09028
 11 Cu    0.09298   -0.04097    0.05735
 12 Cu    0.01252   -0.07604    0.19340
 13 Cu    0.01096    0.00735    0.17655
 14 Cu    0.03186   -0.01280    0.00565
 15 Cu   -0.06844    0.00421    0.10882
 16 Cu   -0.15320    0.04613   -0.12965
 17 Cu    0.17579   -0.00691    0.09915
 18 Cu   -0.01978    0.05225    0.04277
 19 Cu   -0.00974   -0.14790    0.04948
 20 Cu    0.34876   -0.19896    0.02704
 21 Cu   -0.13937   -0.38077    0.72781
 22 Cu    0.16683    0.45163    0.08544
 23 Cu   -0.06864    0.18370   -0.01644
 24 Cu   -0.32891    0.13884   -0.34238
 25 Cu    0.38481   -0.17575   -0.10452
 26 Cu   -0.20734    0.11609    0.11184
 27 Cu   -0.06968    0.04493   -0.28513
 28 Cu   -0.06144    0.09523   -0.11255
 29 Cu    0.07882   -0.01440    0.04813
 30 Cu    0.09172    0.05289    0.10315
 31 Cu   -0.02088    0.09142   -0.07400
 32 Cu   -0.08820    0.13577   -0.09618
 33 Cu    0.03526   -0.00670    0.11829
 34 Cu   -0.00125   -0.09873    0.13234
 35 Cu   -0.20876   -0.73012   -0.13721
 36 Cu    0.09333    0.03137    0.16396
 37 Cu   -0.06006   -0.29106   -0.01910
 38 Cu   -0.01325   -0.11885   -0.16935
 39 Cu    0.15252   -0.07815    0.12540
 40 Cu    0.03841   -0.08318    0.08610
 41 Cu    0.02246    0.01260   -0.05279
 42 Cu   -0.03831    0.01406   -0.01554
 43 Cu   -0.03511    0.11226   -0.05504
 44 Cu   -0.03367    0.08084   -0.05884
 45 Cu    0.07231   -0.11376   -0.17313
 46 Cu   -0.20541    0.43163    0.55998
 47 Cu   -0.16067   -0.08148    0.09700
 48 Cu   -0.21376    0.09587   -0.13892
 49 Cu    0.09543    0.09115    0.15244
 50 Cu   -0.05326    0.00758   -0.03262
 51 Cu   -0.15399    0.00515   -0.05348
 52 Cu    0.08354    0.02122    0.01883
 53 Cu    0.08303   -0.09049    0.28005
 54 Cl    0.17984    0.40151   -0.24268
 55 Cl   -0.09893    0.03250   -0.11301
 56 Cl    0.17408   -0.33800    0.12578
 57 Cl    0.06081    0.32672   -0.38265
 58 Cl   -0.40632   -0.69190   -0.39783
 59 Cl   -0.30460   -0.11792    0.06219
 60 Cl    0.17453    0.27151   -0.39950
 61 Cl    0.41818    0.66906    0.33262
 62 Cl   -0.03306   -0.25258   -0.12460
 63 Cl   -0.18168   -0.38090   -0.00873
 64 Cl    0.05322    0.29278    0.10014
 65 Cl   -0.19202    0.19472    0.11194
 66 Cl    0.08114   -0.15578    0.43752
 67 Cl   -0.19019    0.09185    0.18435
 68 Cl    0.41417    0.07794    0.42562
 69 Cl    0.04173   -0.13714   -0.24009

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.963034   -0.104863   10.372629    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.239170    2.176276   10.192866    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.285773   -0.017002   10.197769    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.635504    2.189453   10.088301    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.892530    3.042118   12.210638    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.546306    0.777887   12.263802    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508075    2.984113   12.359144    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.217475    0.746023   12.360796    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.537616    1.478716   14.403342    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.827953    3.775023   14.463847    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.861410    1.539478   14.307788    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.164374    3.807840   14.351082    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.885082    0.021023   16.384141    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201548    2.272998   16.383197    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.211449   -0.027639   16.417719    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586139    2.278342   16.381373    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.911397    3.049130   18.504470    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.496019    0.730397   18.379399    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.503322    3.050085   18.514523    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.208402    0.790127   18.472063    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.386516    1.569959   20.687626    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.879919    3.892282   20.477062    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.793792    1.354020   20.326044    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.115597    3.767310   20.586393    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.680197    4.480209   10.347072    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.882471    4.587317   10.152788    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.250883    5.276609   12.239923    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.871957    5.247022   12.379756    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.171144    6.015967   14.398687    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.486768    6.061508   14.353931    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.465958    4.559694   16.468638    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874329    4.548338   16.490746    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.153470    5.323246   18.669011    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.785857    5.394257   18.535323    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.123718    6.067507   20.806235    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.517173    6.121823   20.704254    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.526132   -0.008592   10.095809    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.855187    2.217039   10.100425    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.138101    3.029577   12.263267    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.770833    0.780210   12.171568    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.088250    1.520960   14.322627    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.429160    3.809920   14.345776    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507270   -0.038660   16.485725    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.827166    2.222233   16.499501    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.162478    3.037085   18.495330    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.698398    0.722396   18.603358    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.136539    1.408434   20.389864    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435430    3.764994   20.666315    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.240788    4.493519   10.120444    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.427930    5.281111   12.155771    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.732592    6.045994   14.276075    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.146760    4.552678   16.520043    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.395799    5.310867   18.720412    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.648567    6.094357   20.989559    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.147002    2.317341   22.232897    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.393052    3.998742    8.487575    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.908250    4.545490   24.413068    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.211366    0.649167    5.581686    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.644165    6.336195    5.891600    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.423515    0.598991   24.442546    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.016064    4.785753   22.440485    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.654586    1.148437    6.685153    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.283609    5.581916    5.530196    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.776005   -0.224259   23.515185    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.395829    2.196514   22.259257    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.004447    3.123950    8.257384    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.630391    0.850924    8.355607    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.645496    6.005931   23.429217    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.646480    2.634638   25.133999    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.384048    3.233546    5.787705    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:57:56 -4669.935724  -1.67
iter:   2 20:58:50 -4698.086300  -1.47  -1.78
iter:   3 20:59:43 -4665.226115  -1.91  -1.45
iter:   4 21:00:39 -4663.581895  -2.77  -2.19
iter:   5 21:01:34 -4663.487616  -3.38  -2.46
iter:   6 21:02:28 -4663.433865c -4.20  -2.50
iter:   7 21:03:24 -4663.487781c -4.34  -2.58
iter:   8 21:04:19 -4663.447861c -3.58  -2.62
iter:   9 21:05:14 -4663.380419c -4.39  -2.84
iter:  10 21:06:09 -4663.372758c -4.46  -3.04
iter:  11 21:07:03 -4663.378926c -5.20  -3.11
iter:  12 21:07:58 -4663.374493c -5.56  -3.31
iter:  13 21:08:53 -4663.398618c -4.83  -3.26
iter:  14 21:09:47 -4663.376100c -5.20  -3.19
iter:  15 21:10:42 -4663.381379c -5.87  -3.61
iter:  16 21:11:35 -4663.376886c -5.96  -3.65
iter:  17 21:12:29 -4663.378180c -6.11  -3.89
iter:  18 21:13:24 -4663.376278c -6.62  -3.95
iter:  19 21:14:18 -4663.376835c -6.95  -4.06c
iter:  20 21:15:13 -4663.377048c -7.51c -4.29c

Converged after 20 iterations.

Dipole moment: (0.961466, 16.591545, 0.179828) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +549.716078
Potential:     -568.348089
External:        +0.000000
XC:            -4643.972135
Entropy (-ST):   -0.678696
Local:           -0.433553
--------------------------
Free energy:   -4663.716396
Extrapolated:  -4663.377048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.71049    1.35168
  0   352      0.77430    1.04826
  0   353      0.81480    0.84700
  0   354      0.99197    0.22209

  1   351      0.44117    1.93713
  1   352      0.51148    1.87696
  1   353      0.56297    1.80228
  1   354      0.73352    1.24699


Fermi level: 0.78396

No gap

Forces in eV/Ang:
  0 Cu    0.04977   -0.01354   -0.33042
  1 Cu    0.09821    0.17516   -0.17388
  2 Cu    0.05436   -0.12533   -0.18240
  3 Cu   -0.05084    0.12768   -0.03531
  4 Cu   -0.06890   -0.09445    0.04752
  5 Cu    0.08459   -0.03027   -0.00334
  6 Cu    0.08832   -0.00876   -0.20506
  7 Cu   -0.01070    0.08460   -0.28524
  8 Cu   -0.07931    0.02357   -0.01986
  9 Cu   -0.05100   -0.02357   -0.15808
 10 Cu    0.08775   -0.06365    0.09780
 11 Cu    0.09525   -0.04597    0.06076
 12 Cu    0.02223   -0.07426    0.09253
 13 Cu   -0.02117    0.01183    0.13792
 14 Cu    0.02638    0.00464   -0.03866
 15 Cu   -0.04611    0.02165    0.06691
 16 Cu   -0.14804    0.05416   -0.18368
 17 Cu    0.10142    0.00836    0.08786
 18 Cu   -0.01924    0.02294    0.01809
 19 Cu    0.04477   -0.13543   -0.02428
 20 Cu    0.25869   -0.20911    0.02518
 21 Cu   -0.17529   -0.21240    0.49491
 22 Cu    0.03458    0.34121    0.22071
 23 Cu   -0.06001    0.11802    0.08989
 24 Cu   -0.23594    0.04483   -0.36334
 25 Cu    0.25487   -0.12279   -0.21879
 26 Cu   -0.15133    0.10524    0.17765
 27 Cu   -0.11221    0.02647   -0.17344
 28 Cu   -0.11255    0.12677   -0.14077
 29 Cu    0.07116   -0.01105    0.03440
 30 Cu    0.08879    0.03932    0.05839
 31 Cu   -0.04067    0.07134   -0.09028
 32 Cu   -0.10347    0.08935   -0.20231
 33 Cu    0.06628   -0.11335    0.10382
 34 Cu   -0.01195   -0.05519    0.13229
 35 Cu   -0.18075   -0.47312   -0.11709
 36 Cu    0.10190    0.02659    0.03070
 37 Cu   -0.06917   -0.10595   -0.01484
 38 Cu   -0.01865   -0.11472   -0.18960
 39 Cu    0.18509   -0.06757    0.10548
 40 Cu    0.06225   -0.04713    0.07682
 41 Cu   -0.01786   -0.04106   -0.04425
 42 Cu   -0.02080    0.00141   -0.07017
 43 Cu   -0.03865    0.11112   -0.08585
 44 Cu   -0.06584    0.06782   -0.00426
 45 Cu    0.09612   -0.04466   -0.18964
 46 Cu   -0.07093    0.29288    0.62270
 47 Cu   -0.09565   -0.06206    0.11372
 48 Cu   -0.18581    0.07984   -0.07979
 49 Cu    0.11353    0.05358    0.26784
 50 Cu   -0.01210    0.02365    0.07318
 51 Cu   -0.12268    0.02715   -0.10847
 52 Cu    0.07556   -0.00809    0.04098
 53 Cu    0.10632   -0.09374    0.22798
 54 Cl    0.16708    0.37410   -0.01506
 55 Cl   -0.06634    0.02265   -0.06303
 56 Cl    0.04731   -0.47199    0.11905
 57 Cl    0.12516    0.45346   -0.33657
 58 Cl    0.10726    0.15909    0.03147
 59 Cl   -0.29548   -0.16144    0.10837
 60 Cl    0.30622    0.20960   -0.24492
 61 Cl   -0.08048   -0.20264   -0.04608
 62 Cl   -0.06575   -0.36744   -0.12159
 63 Cl   -0.22710   -0.35274    0.06342
 64 Cl    0.06896    0.27266    0.05391
 65 Cl   -0.23750    0.20935    0.07834
 66 Cl    0.07356   -0.14659    0.33432
 67 Cl   -0.31890    0.17285    0.18311
 68 Cl    0.58949    0.19622    0.20487
 69 Cl   -0.00678   -0.13897   -0.15511

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.984254   -0.104161   10.326945    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.227048    2.198527   10.144577    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.302048   -0.014191   10.199719    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.643806    2.177024   10.103151    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.903004    3.034856   12.212385    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.559578    0.770212   12.259026    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.497956    2.977394   12.338904    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.214633    0.759775   12.341197    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.537626    1.480610   14.411612    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815621    3.780259   14.454841    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.862776    1.542621   14.315573    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.169386    3.807852   14.357094    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.887790    0.021438   16.407771    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.207161    2.274202   16.402662    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.210206   -0.027174   16.428345    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579174    2.278007   16.388147    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.899224    3.053232   18.498516    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.514529    0.736600   18.389703    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509016    3.056981   18.539319    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.206513    0.792536   18.503035    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.415299    1.571751   20.721818    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.882604    3.862295   20.543325    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.815108    1.388527   20.339893    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.088439    3.751367   20.551955    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.654300    4.490425   10.322484    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.910055    4.575894   10.184661    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.247747    5.278704   12.239137    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.875832    5.251512   12.342471    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.170339    6.015264   14.395373    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.495208    6.059358   14.358928    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.467628    4.564030   16.489212    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.873060    4.555507   16.491485    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.141862    5.338635   18.676062    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.790554    5.391260   18.566614    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.123707    6.063481   20.824698    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.528222    6.115493   20.632005    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.529671   -0.008766   10.151041    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.852494    2.185531   10.100226    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.139610    3.026193   12.266415    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.778136    0.777987   12.192209    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.087761    1.514551   14.329110    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.432438    3.817556   14.346987    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.496916   -0.035649   16.499433    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.822760    2.224633   16.508570    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.152437    3.051184   18.495264    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.689517    0.711131   18.610432    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.122634    1.423702   20.370636    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.413690    3.761624   20.664753    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.238909    4.484714   10.089502    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.414479    5.275877   12.139368    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.725140    6.042601   14.264424    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135119    4.553740   16.526261    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.395803    5.316776   18.727504    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.644417    6.088734   21.038356    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.209539    2.307359   22.267202    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.361403    4.030284    8.441971    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.911721    4.531266   24.508501    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.212233    0.659562    5.474096    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.621586    6.354054    5.799414    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.413635    0.607948   24.490387    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.023089    4.799877   22.363540    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.667548    1.187242    6.663935    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.328400    5.583052    5.425852    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.787704   -0.272172   23.489944    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.382242    2.212178   22.293961    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.015531    3.099768    8.255494    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.577041    0.838318    8.329236    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.645937    6.006034   23.482760    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.624538    2.621392   25.332350    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.390747    3.205081    5.640175    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:16:39 -4669.985948  -1.67
iter:   2 21:17:34 -4699.772937  -1.47  -1.78
iter:   3 21:18:28 -4665.256812  -2.05  -1.42
iter:   4 21:19:22 -4663.963604  -2.63  -2.20
iter:   5 21:20:17 -4663.659166  -3.30  -2.37
iter:   6 21:21:07 -4663.612957c -4.23  -2.45
iter:   7 21:21:55 -4663.655281c -4.30  -2.59
iter:   8 21:22:42 -4663.563772c -3.70  -2.62
iter:   9 21:23:32 -4663.564209c -4.40  -2.95
iter:  10 21:24:26 -4663.567737c -4.54  -3.07
iter:  11 21:25:20 -4663.547307c -4.87  -3.19
iter:  12 21:26:16 -4663.561052c -5.51  -3.21
iter:  13 21:27:10 -4663.566824c -4.94  -3.38
iter:  14 21:28:04 -4663.556992c -5.93  -3.41
iter:  15 21:28:59 -4663.560314c -6.23  -3.64
iter:  16 21:29:53 -4663.557522c -6.05  -3.65
iter:  17 21:30:48 -4663.556030c -6.13  -3.81
iter:  18 21:31:43 -4663.559353c -6.12  -3.78
iter:  19 21:32:38 -4663.557048c -6.66  -3.94
iter:  20 21:33:33 -4663.557003c -7.14  -4.18c
iter:  21 21:34:28 -4663.557996c -7.04  -4.25c
iter:  22 21:35:21 -4663.557425c -7.56c -4.42c

Converged after 22 iterations.

Dipole moment: (1.900048, 17.500987, 0.158938) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +543.158309
Potential:     -563.494120
External:        +0.000000
XC:            -4642.450697
Entropy (-ST):   -0.680515
Local:           -0.430660
--------------------------
Free energy:   -4663.897682
Extrapolated:  -4663.557425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.70330    1.32658
  0   352      0.75827    1.06405
  0   353      0.80055    0.85383
  0   354      0.97568    0.22895

  1   351      0.42644    1.93826
  1   352      0.50301    1.87178
  1   353      0.54798    1.80604
  1   354      0.71624    1.26762


Fermi level: 0.77110

No gap

Forces in eV/Ang:
  0 Cu    0.00289   -0.03719   -0.19956
  1 Cu    0.17307    0.08819   -0.11499
  2 Cu    0.01021   -0.16814   -0.19156
  3 Cu   -0.08748    0.19608   -0.06246
  4 Cu   -0.12165   -0.07756    0.07890
  5 Cu    0.08467   -0.03105    0.04175
  6 Cu    0.15196    0.05462   -0.18090
  7 Cu   -0.02564    0.02768   -0.21073
  8 Cu   -0.11417    0.02439   -0.06920
  9 Cu    0.00558   -0.03827   -0.15354
 10 Cu    0.10290   -0.08953    0.09824
 11 Cu    0.09067   -0.05171    0.05934
 12 Cu    0.03218   -0.07162   -0.00914
 13 Cu   -0.05228    0.01637    0.09733
 14 Cu    0.02042    0.02571   -0.07568
 15 Cu   -0.02544    0.03984    0.02693
 16 Cu   -0.15502    0.05246   -0.24140
 17 Cu    0.02706    0.02783    0.06371
 18 Cu   -0.01006   -0.01471   -0.01716
 19 Cu    0.09601   -0.12914   -0.09800
 20 Cu    0.15435   -0.22766    0.00933
 21 Cu   -0.22935   -0.02410    0.27093
 22 Cu   -0.10031    0.21162    0.34184
 23 Cu   -0.03038    0.08190    0.22906
 24 Cu   -0.13694   -0.03269   -0.37706
 25 Cu    0.11890   -0.07211   -0.36818
 26 Cu   -0.09265    0.09634    0.25013
 27 Cu   -0.15092    0.00447   -0.06320
 28 Cu   -0.15851    0.15572   -0.16759
 29 Cu    0.05712   -0.00297    0.01862
 30 Cu    0.08608    0.02074    0.01604
 31 Cu   -0.06114    0.05014   -0.10123
 32 Cu   -0.13112    0.03508   -0.33487
 33 Cu    0.12969   -0.21245    0.00923
 34 Cu   -0.01885   -0.00624    0.12326
 35 Cu   -0.15420   -0.20409    0.00414
 36 Cu    0.10784    0.03337   -0.15463
 37 Cu   -0.07186    0.07033   -0.01520
 38 Cu   -0.02236   -0.11272   -0.20572
 39 Cu    0.21653   -0.04912    0.08298
 40 Cu    0.08603   -0.01118    0.06619
 41 Cu   -0.05461   -0.09649   -0.04161
 42 Cu   -0.00066   -0.01167   -0.11930
 43 Cu   -0.04064    0.11073   -0.11088
 44 Cu   -0.08572    0.04794    0.04883
 45 Cu    0.11524    0.03189   -0.21011
 46 Cu    0.05102    0.16525    0.69742
 47 Cu   -0.02177   -0.04539    0.12891
 48 Cu   -0.15288    0.08088   -0.01632
 49 Cu    0.13460   -0.00264    0.41308
 50 Cu    0.02837    0.03460    0.17382
 51 Cu   -0.08827    0.04682   -0.16002
 52 Cu    0.06292   -0.04284    0.05415
 53 Cu    0.12205   -0.10345    0.13902
 54 Cl    0.14916    0.34943    0.15343
 55 Cl   -0.05387   -0.00625   -0.00269
 56 Cl   -0.07582   -0.59664    0.13463
 57 Cl    0.18436    0.59268   -0.27845
 58 Cl    0.53403    0.77673    0.41917
 59 Cl   -0.27015   -0.21878    0.14906
 60 Cl    0.44491    0.13336   -0.04148
 61 Cl   -0.47913   -0.85854   -0.40750
 62 Cl   -0.14393   -0.47147   -0.09549
 63 Cl   -0.28844   -0.32800    0.16011
 64 Cl    0.07021    0.23453    0.01170
 65 Cl   -0.28572    0.24716    0.03011
 66 Cl    0.10682   -0.15603    0.22558
 67 Cl   -0.45064    0.27867    0.20606
 68 Cl    0.70753    0.28323   -0.03130
 69 Cl   -0.02856   -0.13666   -0.10687

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.003298   -0.099146   10.263245    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.236700    2.231716   10.093615    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.318938   -0.027587   10.176304    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.640358    2.188489   10.107357    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899761    3.019980   12.220849    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.577516    0.761826   12.259310    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.502818    2.975227   12.300866    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.211300    0.775361   12.302084    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.526292    1.485668   14.409657    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.805484    3.783195   14.424063    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.874468    1.536664   14.330177    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.183286    3.802508   14.366411    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893782    0.015256   16.431552    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206662    2.276763   16.431808    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.213790   -0.021845   16.436682    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.570264    2.280812   16.396262    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.871533    3.062319   18.467652    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.535057    0.747405   18.415136    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.513277    3.061324   18.557693    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.213318    0.778586   18.520501    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.457086    1.547106   20.735380    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.860511    3.834951   20.621925    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.814305    1.429063   20.377796    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.061020    3.746245   20.545457    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.611792    4.495385   10.274533    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.933501    4.560132   10.179200    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.233200    5.291726   12.264014    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.865265    5.254386   12.304674    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.153484    6.028229   14.373436    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.509181    6.055815   14.360728    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.477536    4.569431   16.509382    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.866106    4.566297   16.480453    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.117972    5.355676   18.647298    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.809910    5.365289   18.594682    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.119533    6.054224   20.850703    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.524126    6.107914   20.561311    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.545862   -0.004155   10.176913    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.842906    2.158074   10.095675    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.139550    3.011206   12.249958    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.807601    0.770929   12.217375    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.097088    1.507642   14.339625    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.429514    3.814930   14.343756    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.485909   -0.033294   16.501588    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814804    2.237677   16.507531    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.134512    3.067693   18.503289    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.699521    0.704750   18.593896    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.133257    1.442657   20.416485    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.391808    3.755023   20.677427    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.229193    4.492651   10.065399    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.413969    5.269005   12.161897    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.720657    6.040958   14.265835    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.115801    4.559847   16.515050    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.402591    5.316401   18.738903    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.651699    6.073930   21.095111    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.257269    2.345566   22.326229    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.333355    4.048287    8.388920    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.921765    4.481289   24.590820    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.213194    0.701264    5.357351    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.628436    6.399136    5.752214    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.379253    0.592371   24.547313    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.061593    4.813772   22.318338    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.653135    1.172341    6.621876    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.364475    5.557178    5.336257    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.771304   -0.324164   23.485022    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.386322    2.251456   22.325903    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.982775    3.113182    8.270458    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.557660    0.818325    8.338754    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.614607    6.031663   23.546433    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.659051    2.605515   25.488792    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.404551    3.162621    5.513950    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:36:46 -4666.561461  -1.62
iter:   2 21:37:40 -4668.698522  -1.89  -1.87
iter:   3 21:38:34 -4665.664149  -2.51  -1.95
iter:   4 21:39:29 -4665.358099  -2.96  -2.20
iter:   5 21:40:23 -4664.788221  -3.83  -2.27
iter:   6 21:41:17 -4664.152553  -3.02  -2.40
iter:   7 21:42:11 -4664.080501  -4.16  -2.42
iter:   8 21:43:04 -4664.082266c -4.08  -2.70
iter:   9 21:43:59 -4664.073359c -4.05  -2.55
iter:  10 21:45:01 -4664.104375c -4.28  -2.92
iter:  11 21:45:58 -4664.073313c -4.75  -2.90
iter:  12 21:46:51 -4664.055939c -5.18  -3.05
iter:  13 21:47:43 -4664.046366c -5.72  -3.22
iter:  14 21:48:36 -4664.042977c -5.41  -3.32
iter:  15 21:49:30 -4664.041529c -5.99  -3.46
iter:  16 21:50:23 -4664.044671c -6.32  -3.54
iter:  17 21:51:16 -4664.044924c -5.74  -3.61
iter:  18 21:52:10 -4664.041497c -5.51  -3.66
iter:  19 21:53:03 -4664.043518c -6.29  -3.71
iter:  20 21:53:56 -4664.043189c -7.25  -4.03c
iter:  21 21:54:48 -4664.042746c -6.98  -4.08c
iter:  22 21:55:41 -4664.042962c -7.15  -4.12c
iter:  23 21:56:35 -4664.042378c -7.32  -4.18c
iter:  24 21:57:28 -4664.042552c -7.86c -4.22c

Converged after 24 iterations.

Dipole moment: (4.858694, 18.379604, 0.211608) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +538.176390
Potential:     -559.835952
External:        +0.000000
XC:            -4641.615957
Entropy (-ST):   -0.677168
Local:           -0.428450
--------------------------
Free energy:   -4664.381136
Extrapolated:  -4664.042552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.71044    1.30360
  0   352      0.75801    1.07552
  0   353      0.80834    0.82579
  0   354      0.97382    0.23697

  1   351      0.42423    1.94075
  1   352      0.50250    1.87481
  1   353      0.54369    1.81684
  1   354      0.71919    1.26337


Fermi level: 0.77314

No gap

Forces in eV/Ang:
  0 Cu    0.03103   -0.23115    0.35592
  1 Cu    0.11328   -0.06148   -0.01695
  2 Cu   -0.02201   -0.11058   -0.06324
  3 Cu   -0.07901    0.16308   -0.02315
  4 Cu   -0.06252    0.00348    0.01943
  5 Cu    0.07621   -0.04411   -0.02826
  6 Cu    0.11061    0.08769   -0.10451
  7 Cu    0.00919   -0.03276   -0.12352
  8 Cu   -0.07095    0.02682   -0.10384
  9 Cu    0.05966   -0.06636   -0.08916
 10 Cu    0.08433   -0.06677    0.06958
 11 Cu    0.04163   -0.05714    0.02719
 12 Cu   -0.01299   -0.02588   -0.06547
 13 Cu   -0.04352    0.01111   -0.01062
 14 Cu    0.03624    0.05767   -0.10855
 15 Cu   -0.02941    0.01987   -0.01266
 16 Cu   -0.03543   -0.01771    0.01843
 17 Cu   -0.05360    0.02975    0.01581
 18 Cu   -0.06841   -0.04852    0.02830
 19 Cu    0.00604   -0.01847    0.06392
 20 Cu    0.00443   -0.16291   -0.01729
 21 Cu   -0.21814    0.17128   -0.01169
 22 Cu    0.01003    0.01832    0.17605
 23 Cu    0.03225    0.07922    0.11043
 24 Cu    0.04493    0.01613   -0.18243
 25 Cu   -0.09987    0.03127   -0.21429
 26 Cu    0.00484   -0.02183    0.04660
 27 Cu   -0.12626    0.00262   -0.11721
 28 Cu   -0.09587    0.10661   -0.11269
 29 Cu    0.00704    0.00869    0.06069
 30 Cu    0.03542   -0.00805   -0.07348
 31 Cu   -0.05875    0.02914   -0.13412
 32 Cu   -0.04246   -0.13328   -0.24035
 33 Cu    0.12589   -0.19634   -0.09737
 34 Cu   -0.02267    0.06867    0.04962
 35 Cu   -0.13347   -0.03310    0.17336
 36 Cu    0.09180   -0.05185   -0.15538
 37 Cu   -0.02912    0.16292    0.03751
 38 Cu   -0.00900   -0.03422   -0.15128
 39 Cu    0.11494   -0.02429   -0.03576
 40 Cu    0.05338    0.03431    0.03453
 41 Cu   -0.06644   -0.09935   -0.01704
 42 Cu    0.03776   -0.01305   -0.17066
 43 Cu   -0.02802    0.07965   -0.14645
 44 Cu   -0.09549   -0.05034    0.13651
 45 Cu    0.21464    0.19800    0.02766
 46 Cu   -0.09710    0.02562    0.43004
 47 Cu    0.00764    0.01949    0.09404
 48 Cu   -0.05850    0.15116    0.19952
 49 Cu    0.10410   -0.03785    0.19254
 50 Cu    0.02008    0.04721    0.28567
 51 Cu    0.00397    0.01317   -0.15836
 52 Cu    0.02587   -0.03173    0.07714
 53 Cu    0.07920   -0.08412    0.02948
 54 Cl    0.17409    0.11613    0.32543
 55 Cl   -0.06862   -0.02194   -0.08240
 56 Cl   -0.27917   -0.65067    0.17515
 57 Cl    0.07842    0.24000   -0.21290
 58 Cl    0.19503    0.21311    0.12899
 59 Cl   -0.23189   -0.08764    0.14510
 60 Cl    0.41179    0.16242    0.03451
 61 Cl   -0.13679   -0.29965   -0.12156
 62 Cl    0.01813   -0.04812   -0.09050
 63 Cl   -0.20999   -0.21816    0.12706
 64 Cl    0.06463    0.12003    0.12971
 65 Cl   -0.21761    0.14918   -0.17417
 66 Cl   -0.05495    0.08744   -0.37382
 67 Cl   -0.26639    0.13225    0.19637
 68 Cl    0.70541    0.41231   -0.13043
 69 Cl   -0.08769   -0.19375   -0.05464

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.034224   -0.110294   10.243450    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.253190    2.247683   10.055594    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.332383   -0.047260   10.158270    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.633278    2.209975   10.110864    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.894332    3.009222   12.228199    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.597044    0.752946   12.258910    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.514577    2.978847   12.263775    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.212550    0.786615   12.262301    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512116    1.492624   14.399509    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.803605    3.780119   14.391841    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891033    1.527344   14.348797    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.196866    3.792999   14.377889    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896225    0.009923   16.448024    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202919    2.280154   16.453835    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.221431   -0.009546   16.437693    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.559003    2.284095   16.400700    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.848025    3.067792   18.450248    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.540198    0.758417   18.432982    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507854    3.060839   18.576892    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215040    0.766993   18.543916    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.488004    1.515464   20.744340    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.820589    3.827529   20.684909    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.816529    1.455914   20.418580    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.037620    3.745891   20.541980    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.583306    4.499146   10.226545    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.933242    4.554723   10.166126    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.221541    5.298274   12.286887    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.848005    5.253748   12.270107    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.133341    6.045488   14.347568    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520581    6.053546   14.369591    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.486638    4.573228   16.520274    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.854108    4.578084   16.458893    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.094341    5.354249   18.605848    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.838968    5.328778   18.604716    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.112973    6.054666   20.879114    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511268    6.116790   20.513886    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.567205   -0.007373   10.185844    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.833232    2.148192   10.097225    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.139924    2.995957   12.226711    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.839977    0.763268   12.233723    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.108613    1.506357   14.351055    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.420214    3.805115   14.341718    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.479286   -0.032751   16.489676    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.805662    2.254154   16.495063    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.109774    3.074112   18.525607    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.733731    0.722107   18.591198    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.132971    1.450853   20.476603    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.373442    3.752525   20.696945    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.222520    4.516725   10.068765    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.425737    5.259479   12.194916    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.716273    6.042497   14.293129    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.102464    4.566130   16.493629    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.408784    5.314009   18.761607    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.661410    6.053992   21.154701    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.342147    2.387431   22.402540    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.287816    4.074459    8.339681    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.906874    4.368558   24.714560    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.219888    0.736156    5.183932    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.629998    6.437918    5.659180    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.327902    0.579438   24.650027    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.127207    4.835904   22.275511    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.639302    1.172301    6.567884    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.422468    5.546771    5.193382    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.730842   -0.392694   23.499496    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.389528    2.288163   22.358624    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.949028    3.127903    8.268456    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.505871    0.806605    8.324751    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.579404    6.086862   23.631284    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.744303    2.617111   25.669340    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.409744    3.099673    5.350389    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:58:52 -4665.383623  -1.58
iter:   2 21:59:44 -4665.706543  -2.39  -2.09
iter:   3 22:00:37 -4664.933269  -3.41  -2.25
iter:   4 22:01:29 -4664.666586  -3.87  -2.37
iter:   5 22:02:20 -4664.768895c -3.40  -2.48
iter:   6 22:03:14 -4664.665483c -4.58  -2.27
iter:   7 22:04:07 -4664.712318c -3.64  -2.35
iter:   8 22:05:00 -4664.812711c -3.47  -2.52
iter:   9 22:05:53 -4664.625032c -4.28  -2.59
iter:  10 22:06:46 -4664.530539c -4.59  -2.75
iter:  11 22:07:40 -4664.515476c -5.20  -2.96
iter:  12 22:08:33 -4664.560091c -4.92  -3.04
iter:  13 22:09:26 -4664.506161c -4.62  -2.95
iter:  14 22:10:21 -4664.506481c -5.94  -3.25
iter:  15 22:11:15 -4664.518104c -5.36  -3.28
iter:  16 22:12:09 -4664.508278c -5.31  -3.39
iter:  17 22:13:04 -4664.516730c -5.28  -3.24
iter:  18 22:13:58 -4664.511391c -6.30  -3.57
iter:  19 22:14:53 -4664.511999c -5.87  -3.77
iter:  20 22:15:47 -4664.511078c -6.24  -3.93
iter:  21 22:16:41 -4664.512017c -7.16  -4.19c
iter:  22 22:17:36 -4664.511847c -7.76c -4.29c

Converged after 22 iterations.

Dipole moment: (9.868207, 19.792205, 0.393892) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +532.277655
Potential:     -555.393387
External:        +0.000000
XC:            -4640.590616
Entropy (-ST):   -0.676142
Local:           -0.467428
--------------------------
Free energy:   -4664.849918
Extrapolated:  -4664.511847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.74452    1.28585
  0   352      0.78858    1.07361
  0   353      0.84779    0.78129
  0   354      0.99868    0.24835

  1   351      0.45327    1.94141
  1   352      0.53210    1.87550
  1   353      0.57545    1.81421
  1   354      0.74728    1.27313


Fermi level: 0.80333

No gap

Forces in eV/Ang:
  0 Cu   -0.11424   -0.04359    0.18783
  1 Cu   -0.01185   -0.13442    0.00985
  2 Cu    0.01146    0.01214   -0.00930
  3 Cu   -0.02568    0.03514   -0.07246
  4 Cu    0.02235    0.04861   -0.02951
  5 Cu    0.04243   -0.03182   -0.05174
  6 Cu    0.02917    0.07607   -0.03541
  7 Cu    0.07749   -0.04606    0.00646
  8 Cu    0.00572    0.01815   -0.12548
  9 Cu    0.06959   -0.04848   -0.04704
 10 Cu    0.02252   -0.02123   -0.00759
 11 Cu   -0.01213   -0.02861   -0.04030
 12 Cu   -0.02272    0.02074   -0.04453
 13 Cu   -0.02646   -0.01244   -0.04300
 14 Cu    0.01665    0.04623   -0.08577
 15 Cu   -0.01642    0.02113    0.01108
 16 Cu    0.00175   -0.05812    0.16533
 17 Cu   -0.02977    0.02495    0.04999
 18 Cu   -0.08575   -0.07551    0.02052
 19 Cu    0.02028    0.01553    0.08555
 20 Cu   -0.06557   -0.07567   -0.01235
 21 Cu   -0.08866    0.14560   -0.11643
 22 Cu    0.01601   -0.09680    0.00394
 23 Cu    0.09034    0.09892    0.06737
 24 Cu    0.11853    0.03383   -0.09728
 25 Cu   -0.14354    0.04100   -0.07377
 26 Cu    0.06009   -0.10705   -0.10078
 27 Cu   -0.05410   -0.02920   -0.04960
 28 Cu   -0.01882    0.02077   -0.06124
 29 Cu   -0.04478    0.00189    0.03391
 30 Cu   -0.01385   -0.04136   -0.11831
 31 Cu   -0.02783   -0.03583   -0.05990
 32 Cu    0.08350   -0.17962   -0.09710
 33 Cu    0.01399   -0.05927   -0.09596
 34 Cu   -0.00614    0.07117   -0.03554
 35 Cu   -0.08915    0.07193    0.08684
 36 Cu    0.07280   -0.06448   -0.11719
 37 Cu    0.05511    0.19204    0.00115
 38 Cu    0.01831    0.03542   -0.05236
 39 Cu   -0.00134   -0.01854   -0.08625
 40 Cu    0.01483    0.03579   -0.04682
 41 Cu   -0.03483   -0.06830   -0.01978
 42 Cu    0.05693    0.05114   -0.02948
 43 Cu   -0.02635    0.04511   -0.09435
 44 Cu   -0.04128   -0.10133    0.12089
 45 Cu    0.07022    0.16551    0.06036
 46 Cu   -0.14541    0.01314    0.26552
 47 Cu   -0.04518    0.03669    0.10292
 48 Cu   -0.02357    0.00431    0.16376
 49 Cu    0.03524   -0.00154    0.00664
 50 Cu    0.02426    0.05228    0.20786
 51 Cu    0.07560   -0.04626   -0.07595
 52 Cu    0.03389    0.04960    0.02947
 53 Cu   -0.00668   -0.04772    0.00182
 54 Cl    0.19325    0.06499    0.25656
 55 Cl   -0.03851   -0.03766   -0.07127
 56 Cl   -0.45259   -0.66688    0.26724
 57 Cl    0.11207    0.23109   -0.11171
 58 Cl    0.06424   -0.02092    0.02890
 59 Cl   -0.05461   -0.04161    0.01600
 60 Cl    0.25263    0.08364    0.22129
 61 Cl    0.02071   -0.08370    0.00847
 62 Cl    0.02590    0.02562   -0.06135
 63 Cl   -0.06147   -0.12377   -0.12382
 64 Cl    0.05493    0.07437    0.24527
 65 Cl   -0.19102    0.16935   -0.14115
 66 Cl   -0.09487    0.05373   -0.30426
 67 Cl   -0.11022   -0.00361    0.24135
 68 Cl    0.51985    0.50993   -0.09274
 69 Cl   -0.15639   -0.24142   -0.03749

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.065150   -0.121442   10.223655    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.269680    2.263651   10.017573    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.345827   -0.066933   10.140236    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.626199    2.231461   10.114370    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.888903    2.998464   12.235549    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.616571    0.744065   12.258510    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.526335    2.982467   12.226685    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213800    0.797870   12.222517    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.497940    1.499580   14.389361    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.801726    3.777043   14.359620    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.907599    1.518024   14.367417    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.210445    3.783490   14.389366    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898668    0.004590   16.464495    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199176    2.283545   16.475862    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.229072    0.002753   16.438705    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.547742    2.287379   16.405138    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.824517    3.073266   18.432845    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.545339    0.769429   18.450828    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.502432    3.060354   18.596092    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.216762    0.755401   18.567331    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.518923    1.483822   20.753301    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.780668    3.820107   20.747894    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.818753    1.482765   20.459363    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.014220    3.745536   20.538503    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.554819    4.502908   10.178557    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.932983    4.549315   10.153052    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209881    5.304821   12.309760    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.830745    5.253109   12.235540    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.113198    6.062747   14.321699    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.531982    6.051276   14.378455    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.495740    4.577026   16.531166    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.842109    4.589872   16.437333    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.070711    5.352822   18.564397    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.868026    5.292267   18.614749    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.106412    6.055109   20.907525    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.498409    6.125665   20.466462    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.588548   -0.010591   10.194775    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.823557    2.138310   10.098776    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.140299    2.980707   12.203464    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.872354    0.755607   12.250071    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120137    1.505073   14.362484    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.410914    3.795300   14.339681    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.472664   -0.032209   16.477764    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.796520    2.270631   16.482595    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.085036    3.080531   18.547925    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.767940    0.739463   18.588501    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.132684    1.459049   20.536720    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.355076    3.750027   20.716463    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.215847    4.540800   10.072131    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437504    5.249952   12.227934    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.711889    6.044036   14.320423    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.089127    4.572413   16.472208    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.414978    5.311617   18.784312    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.671121    6.034053   21.214291    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.427024    2.429295   22.478852    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.242277    4.100631    8.290441    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.891983    4.255826   24.838300    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.226582    0.771049    5.010513    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.631559    6.476701    5.566147    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.276550    0.566504   24.752740    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.192821    4.858036   22.232685    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.625469    1.172260    6.513892    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.480461    5.536363    5.050507    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.690381   -0.461224   23.513971    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.392733    2.324869   22.391346    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.915281    3.142624    8.266453    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.454081    0.794886    8.310747    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.544200    6.142061   23.716136    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.829555    2.628706   25.849889    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.414937    3.036726    5.186828    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:18:59 -4666.333961  -1.57
iter:   2 22:19:53 -4667.426086  -2.06  -1.93
iter:   3 22:20:48 -4665.471091  -2.86  -2.10
iter:   4 22:21:41 -4665.198747  -3.52  -2.34
iter:   5 22:22:35 -4664.937421  -3.37  -2.33
iter:   6 22:23:30 -4665.451875  -3.41  -2.46
iter:   7 22:24:24 -4665.963721  -4.16  -2.11
iter:   8 22:25:18 -4665.745580  -5.22  -2.03
iter:   9 22:26:13 -4664.797574  -3.66  -2.06
iter:  10 22:27:06 -4664.867996  -4.02  -2.57
iter:  11 22:28:01 -4664.803174c -3.92  -2.55
iter:  12 22:28:55 -4664.745400c -3.52  -2.57
iter:  13 22:29:50 -4664.739258c -4.47  -2.92
iter:  14 22:30:44 -4664.712913c -4.51  -2.95
iter:  15 22:31:38 -4664.714595c -4.98  -3.13
iter:  16 22:32:32 -4664.716639c -5.39  -3.29
iter:  17 22:33:28 -4664.713310c -5.44  -3.50
iter:  18 22:34:21 -4664.714580c -5.80  -3.53
iter:  19 22:35:16 -4664.718814c -5.89  -3.66
iter:  20 22:36:09 -4664.715760c -6.40  -3.73
iter:  21 22:37:04 -4664.716554c -5.78  -3.90
iter:  22 22:37:58 -4664.717216c -6.44  -4.08c
iter:  23 22:38:51 -4664.716358c -7.00  -4.08c
iter:  24 22:39:46 -4664.716119c -6.36  -4.24c
iter:  25 22:40:40 -4664.716295c -7.17  -4.37c
iter:  26 22:41:35 -4664.716464c -8.10c -4.57c

Converged after 26 iterations.

Dipole moment: (14.505958, 20.631417, 0.623514) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +530.092434
Potential:     -553.817553
External:        +0.000000
XC:            -4640.153944
Entropy (-ST):   -0.674429
Local:           -0.500187
--------------------------
Free energy:   -4665.053679
Extrapolated:  -4664.716464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.79013    1.27066
  0   352      0.83227    1.06678
  0   353      0.89911    0.73884
  0   354      1.03476    0.26222

  1   351      0.49332    1.94268
  1   352      0.57154    1.87881
  1   353      0.61985    1.81067
  1   354      0.79018    1.27043


Fermi level: 0.84564

No gap

Forces in eV/Ang:
  0 Cu   -0.27906    0.16631    0.01604
  1 Cu   -0.14247   -0.21871    0.03552
  2 Cu    0.03345    0.14655    0.05032
  3 Cu    0.02434   -0.08539   -0.12639
  4 Cu    0.09881    0.09860   -0.06729
  5 Cu    0.00511   -0.01726   -0.07008
  6 Cu   -0.05486    0.06574    0.04492
  7 Cu    0.14616   -0.06134    0.14026
  8 Cu    0.09146    0.00436   -0.14945
  9 Cu    0.08172   -0.03550   -0.01192
 10 Cu   -0.05376    0.04041   -0.08293
 11 Cu   -0.06756    0.00462   -0.10740
 12 Cu   -0.03303    0.07248   -0.02299
 13 Cu   -0.00666   -0.03791   -0.07893
 14 Cu   -0.00366    0.03687   -0.06332
 15 Cu   -0.00375    0.02251    0.02950
 16 Cu    0.04873   -0.08526    0.31704
 17 Cu   -0.00526    0.04437    0.03768
 18 Cu   -0.10981   -0.10409    0.01245
 19 Cu    0.02366    0.04681    0.10612
 20 Cu   -0.16218   -0.01777   -0.04627
 21 Cu    0.09729    0.06065   -0.27899
 22 Cu    0.01713   -0.24106   -0.16814
 23 Cu    0.15588    0.14316    0.02775
 24 Cu    0.22355    0.04027   -0.01530
 25 Cu   -0.19224    0.04939    0.05394
 26 Cu    0.11813   -0.19235   -0.22862
 27 Cu    0.01233   -0.06067    0.03457
 28 Cu    0.06899   -0.06874   -0.01182
 29 Cu   -0.10523   -0.00849    0.00066
 30 Cu   -0.06485   -0.07516   -0.15976
 31 Cu   -0.00057   -0.11669    0.02424
 32 Cu    0.20833   -0.22228    0.05049
 33 Cu   -0.10029    0.10927   -0.09246
 34 Cu    0.01223    0.07981   -0.12951
 35 Cu   -0.06519    0.16259    0.01980
 36 Cu    0.05270   -0.08716   -0.07798
 37 Cu    0.15149    0.21989   -0.03918
 38 Cu    0.04603    0.11309    0.05315
 39 Cu   -0.12483   -0.00688   -0.13858
 40 Cu   -0.02613    0.03915   -0.13188
 41 Cu   -0.00095   -0.04375   -0.02020
 42 Cu    0.07055    0.11990    0.10405
 43 Cu   -0.02318    0.00467   -0.04488
 44 Cu    0.04598   -0.18579    0.09970
 45 Cu   -0.07168    0.13425    0.10240
 46 Cu   -0.19225   -0.00899    0.11994
 47 Cu   -0.08666    0.06404    0.11168
 48 Cu    0.03807   -0.17259    0.12971
 49 Cu   -0.03570    0.03772   -0.18305
 50 Cu    0.02921    0.06727    0.10052
 51 Cu    0.14728   -0.10136   -0.00836
 52 Cu    0.03783    0.12641   -0.00407
 53 Cu   -0.08762   -0.01097   -0.06977
 54 Cl    0.21090    0.01953    0.21765
 55 Cl   -0.02453   -0.06168   -0.07061
 56 Cl   -0.44195   -0.54346    0.32527
 57 Cl    0.15951    0.22690   -0.03320
 58 Cl   -0.09497   -0.29670   -0.11693
 59 Cl    0.04855   -0.03378   -0.06973
 60 Cl    0.04926    0.00940    0.49718
 61 Cl    0.18393    0.16541    0.15777
 62 Cl    0.01595    0.08662   -0.04394
 63 Cl    0.02416   -0.03114   -0.31510
 64 Cl    0.08313    0.05318    0.33548
 65 Cl   -0.15109    0.17727   -0.12080
 66 Cl   -0.12001    0.04066   -0.22610
 67 Cl    0.03777   -0.09380    0.29147
 68 Cl    0.20754    0.46286    0.02258
 69 Cl   -0.21128   -0.26606   -0.02093

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.061302   -0.104096   10.196388    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.266570    2.250964    9.993730    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.359080   -0.066379   10.134464    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.625564    2.236576   10.105099    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.894565    2.999487   12.235146    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.630126    0.737321   12.254500    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.529262    2.990162   12.206683    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.229046    0.800910   12.210962    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.496945    1.504568   14.368628    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.808166    3.772328   14.337591    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.912946    1.516076   14.372196    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.213036    3.778259   14.387790    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898425    0.008022   16.474906    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195800    2.282242   16.484824    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.232649    0.014501   16.434763    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.540078    2.292872   16.411408    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.811062    3.069926   18.447231    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.548595    0.781497   18.465911    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.488825    3.049742   18.609269    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.222500    0.750831   18.589052    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.525065    1.462915   20.759693    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.763263    3.814002   20.771497    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.816290    1.478126   20.469625    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.012351    3.757574   20.543278    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.558202    4.505409   10.140997    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.916794    4.549717   10.148711    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.212974    5.291836   12.307795    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.820844    5.245542   12.221518    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.105726    6.067540   14.303174    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.529605    6.048568   14.383619    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.495523    4.572480   16.525332    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.833381    4.585622   16.427707    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.073434    5.333283   18.540218    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.877417    5.280881   18.612759    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.103663    6.063273   20.917084    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.483062    6.146457   20.435189    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.607316   -0.019530   10.194469    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.830948    2.155079   10.095805    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.145523    2.980129   12.193841    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.883092    0.749530   12.250278    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125741    1.508044   14.357038    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.404385    3.784482   14.336808    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.473873   -0.019511   16.483826    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.787535    2.281906   16.472170    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.073270    3.067808   18.570905    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.779337    0.761325   18.592802    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.116392    1.464586   20.590868    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.333050    3.753606   20.741811    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.214228    4.535627   10.082515    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443195    5.247983   12.238240    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.712026    6.051056   14.345824    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.094025    4.567513   16.458400    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.422978    5.323254   18.801086    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.668715    6.019029   21.254844    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.521079    2.464314   22.543180    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.199190    4.119737    8.256673    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.842546    4.119200   24.975739    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.244944    0.816801    4.863887    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.633461    6.498762    5.474297    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.246205    0.554034   24.833429    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.241392    4.874223   22.236137    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.620930    1.180183    6.476033    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.529952    5.534473    4.917903    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.662184   -0.521027   23.494444    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.401083    2.357329   22.445725    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.883855    3.160970    8.256603    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.399222    0.782068    8.297323    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.522404    6.182926   23.810847    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.905025    2.678906   26.008572    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.399419    2.966283    5.043900    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:43:00 -4668.093529  -1.71
iter:   2 22:43:54 -4670.922255  -1.78  -1.83
iter:   3 22:44:49 -4666.622342  -2.27  -1.85
iter:   4 22:45:42 -4666.059779  -2.71  -2.16
iter:   5 22:46:52 -4665.290058  -3.28  -2.19
iter:   6 22:47:53 -4665.212248  -3.65  -2.42
iter:   7 22:48:49 -4666.384191  -3.05  -2.46
iter:   8 22:49:44 -4666.190384  -4.11  -2.04
iter:   9 22:50:38 -4665.082128  -3.29  -2.06
iter:  10 22:51:35 -4664.979104  -4.17  -2.53
iter:  11 22:52:29 -4664.941192c -3.67  -2.67
iter:  12 22:53:23 -4664.975735c -4.25  -2.87
iter:  13 22:54:16 -4664.972730c -5.34  -2.91
iter:  14 22:55:11 -4664.950473c -4.61  -2.94
iter:  15 22:56:03 -4664.946457c -5.15  -3.31
iter:  16 22:56:56 -4664.953658c -5.50  -3.43
iter:  17 22:57:51 -4664.943289c -5.39  -3.34
iter:  18 22:58:44 -4664.944323c -5.66  -3.40
iter:  19 22:59:39 -4664.945089c -5.69  -3.52
iter:  20 23:00:33 -4664.942977c -6.02  -3.79
iter:  21 23:01:27 -4664.943949c -6.36  -3.67
iter:  22 23:02:22 -4664.944445c -6.75  -3.91
iter:  23 23:03:16 -4664.944773c -6.84  -4.12c
iter:  24 23:04:11 -4664.944663c -7.48c -4.34c

Converged after 24 iterations.

Dipole moment: (16.388357, 19.546891, 0.971209) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +529.080790
Potential:     -552.988423
External:        +0.000000
XC:            -4640.175301
Entropy (-ST):   -0.675065
Local:           -0.524196
--------------------------
Free energy:   -4665.282196
Extrapolated:  -4664.944663

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.85691    1.25574
  0   352      0.89628    1.06458
  0   353      0.97001    0.70504
  0   354      1.09216    0.27662

  1   351      0.55351    1.94453
  1   352      0.63618    1.87759
  1   353      0.68992    1.79923
  1   354      0.84954    1.28982


Fermi level: 0.90922

No gap

Forces in eV/Ang:
  0 Cu   -0.14250    0.04192    0.17723
  1 Cu   -0.09541   -0.12590    0.06116
  2 Cu   -0.00804    0.14086    0.05937
  3 Cu    0.03462   -0.08723   -0.09540
  4 Cu    0.08863    0.05910   -0.09527
  5 Cu   -0.01104   -0.00013   -0.05838
  6 Cu   -0.06511    0.02571    0.02599
  7 Cu    0.07396   -0.09385    0.08522
  8 Cu    0.10003   -0.00966   -0.06631
  9 Cu    0.04181   -0.00206    0.03837
 10 Cu   -0.08111    0.04215   -0.09527
 11 Cu   -0.07495    0.01922   -0.10442
 12 Cu   -0.02253    0.04160   -0.04066
 13 Cu   -0.02091   -0.03212   -0.08490
 14 Cu   -0.00461    0.00759    0.02004
 15 Cu    0.01212   -0.00780    0.03249
 16 Cu    0.05542   -0.04039    0.28414
 17 Cu   -0.07251    0.03935   -0.07568
 18 Cu   -0.05779   -0.05506   -0.01248
 19 Cu   -0.01131    0.04294    0.03815
 20 Cu   -0.21323    0.05364   -0.02236
 21 Cu    0.15226   -0.02463   -0.26435
 22 Cu    0.13706    0.01921    0.23132
 23 Cu    0.11745    0.07495    0.14295
 24 Cu    0.13285    0.01065   -0.01946
 25 Cu   -0.05091    0.01412    0.03699
 26 Cu    0.09002   -0.12179   -0.22976
 27 Cu    0.06256    0.02559   -0.02339
 28 Cu    0.09840   -0.08618    0.08233
 29 Cu   -0.08865   -0.00580   -0.03145
 30 Cu   -0.04016   -0.06647   -0.14896
 31 Cu    0.03050   -0.11244    0.08951
 32 Cu    0.18813   -0.11087    0.08264
 33 Cu   -0.11885    0.10778   -0.08527
 34 Cu   -0.01684    0.03118   -0.19212
 35 Cu   -0.09010   -0.06390    0.22467
 36 Cu   -0.02418   -0.00888   -0.08007
 37 Cu    0.08088    0.10183   -0.01818
 38 Cu    0.05904    0.07981    0.07860
 39 Cu   -0.10970    0.00709   -0.15356
 40 Cu   -0.02985    0.01708   -0.12189
 41 Cu    0.05294    0.00995   -0.02792
 42 Cu    0.04378    0.07854    0.09823
 43 Cu    0.00377   -0.01374   -0.01208
 44 Cu    0.07409   -0.10833    0.05538
 45 Cu   -0.02294    0.01095    0.12419
 46 Cu   -0.16842   -0.02318    0.00689
 47 Cu   -0.00728    0.03332    0.11806
 48 Cu    0.00577   -0.08653    0.10564
 49 Cu   -0.04335    0.05126   -0.19693
 50 Cu    0.02346    0.02765   -0.06251
 51 Cu    0.10630   -0.05500    0.06194
 52 Cu    0.04639    0.05110   -0.01316
 53 Cu   -0.11129    0.01072   -0.20889
 54 Cl    0.18717    0.13659    0.10655
 55 Cl    0.00345   -0.07750    0.02506
 56 Cl    0.29595    0.49289   -0.23871
 57 Cl    0.16340    0.20814   -0.01470
 58 Cl    0.01674   -0.11840   -0.00004
 59 Cl    0.01676   -0.11782   -0.02476
 60 Cl    0.02333    0.08345    0.35883
 61 Cl    0.09531    0.01584    0.06021
 62 Cl   -0.00872    0.05869   -0.04491
 63 Cl   -0.05841    0.11811   -0.40412
 64 Cl    0.02997   -0.07574   -0.12851
 65 Cl   -0.12128    0.19275   -0.14722
 66 Cl   -0.15635    0.06650   -0.36431
 67 Cl    0.25199   -0.16985    0.25593
 68 Cl   -0.62016   -0.46699    0.79262
 69 Cl   -0.23425   -0.22282   -0.01186

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.055593   -0.084884   10.185064    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.254307    2.228726    9.977859    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.366037   -0.054399   10.143398    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.630966    2.228669   10.098841    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.905276    3.005109   12.229788    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.638290    0.732986   12.249973    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.525547    2.997293   12.200660    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.241568    0.795033   12.216863    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.504005    1.505781   14.354859    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814893    3.769869   14.334635    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.908566    1.519347   14.368688    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207840    3.778036   14.381082    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897336    0.014161   16.476181    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.192889    2.279492   16.483152    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.230777    0.020430   16.432435    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.537260    2.296496   16.416365    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.807777    3.065096   18.475235    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.545358    0.791700   18.463698    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.478451    3.039332   18.618965    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.226916    0.756249   18.606382    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.511313    1.462175   20.775294    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.766284    3.806105   20.771684    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.826319    1.480486   20.492547    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.016846    3.762746   20.554463    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.576639    4.502382   10.118087    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.905633    4.552866   10.156542    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.226479    5.273973   12.290511    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.821579    5.241777   12.215130    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.109536    6.063230   14.302087    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.521196    6.047070   14.385971    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.491011    4.565266   16.513817    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.830346    4.574410   16.432393    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.087411    5.315884   18.535775    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.872701    5.285435   18.607181    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.102617    6.073853   20.912543    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.471227    6.153008   20.430782    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.613450   -0.024772   10.199244    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.840833    2.176828   10.095416    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.152958    2.987167   12.197584    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.879568    0.748005   12.241897    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125536    1.511851   14.345670    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.404460    3.779785   14.335089    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.477352   -0.006859   16.497859    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.782516    2.285353   16.468566    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.072161    3.054094   18.585570    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.774208    0.773214   18.607152    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.094198    1.463366   20.608781    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.319427    3.758299   20.762445    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.212848    4.516630   10.089067    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439958    5.249107   12.229655    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.714471    6.057233   14.356408    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.105406    4.561100   16.458443    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.428919    5.335138   18.812287    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.657243    6.011629   21.270418    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.610794    2.484658   22.589703    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.162783    4.138435    8.239752    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.828645    4.068112   25.071280    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.264607    0.851600    4.749267    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.640448    6.528388    5.392140    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.234904    0.544685   24.896037    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.275249    4.893157   22.232868    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.617100    1.188058    6.440002    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.572854    5.541141    4.795626    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.647338   -0.562636   23.452799    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.400486    2.367557   22.471630    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.873268    3.165124    8.234328    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.334941    0.771777    8.260139    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.522884    6.198410   23.893924    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.895718    2.681986   26.208331    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.373297    2.908694    4.916681    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:05:38 -4666.528783  -1.83
iter:   2 23:06:38 -4667.611606  -2.32  -2.09
iter:   3 23:07:33 -4666.764679  -2.46  -2.08
iter:   4 23:08:24 -4665.344917  -3.35  -2.15
iter:   5 23:09:18 -4665.293827  -4.02  -2.39
iter:   6 23:10:03 -4665.209836c -3.77  -2.51
iter:   7 23:10:51 -4665.212244c -3.76  -2.79
iter:   8 23:11:39 -4665.170749c -4.47  -2.87
iter:   9 23:12:29 -4665.186598c -5.33  -3.07
iter:  10 23:13:23 -4665.185174c -4.55  -3.06
iter:  11 23:14:17 -4665.168724c -4.86  -3.16
iter:  12 23:15:10 -4665.173094c -5.10  -3.18
iter:  13 23:16:04 -4665.168951c -5.23  -3.41
iter:  14 23:16:58 -4665.167632c -5.64  -3.69
iter:  15 23:17:51 -4665.168303c -5.69  -3.61
iter:  16 23:18:45 -4665.167984c -7.01  -3.97
iter:  17 23:19:39 -4665.167738c -6.30  -4.03c
iter:  18 23:20:32 -4665.167837c -6.82  -4.07c
iter:  19 23:21:26 -4665.167672c -7.20  -4.31c
iter:  20 23:22:20 -4665.167962c -7.36  -4.32c
iter:  21 23:23:12 -4665.167849c -8.16c -4.42c

Converged after 21 iterations.

Dipole moment: (15.705559, 17.691851, 0.977662) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +524.190063
Potential:     -549.306500
External:        +0.000000
XC:            -4639.168270
Entropy (-ST):   -0.680957
Local:           -0.542664
--------------------------
Free energy:   -4665.508328
Extrapolated:  -4665.167849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.86557    1.24785
  0   352      0.90141    1.07379
  0   353      0.97969    0.69278
  0   354      1.09088    0.29687

  1   351      0.55424    1.94781
  1   352      0.65337    1.86531
  1   353      0.71225    1.76975
  1   354      0.84547    1.33958


Fermi level: 0.91619

No gap

Forces in eV/Ang:
  0 Cu   -0.10213   -0.01130    0.06175
  1 Cu    0.00358    0.00723    0.08191
  2 Cu   -0.02653    0.06580   -0.00756
  3 Cu    0.03024   -0.04867   -0.09772
  4 Cu    0.03762   -0.00974   -0.09641
  5 Cu   -0.02721    0.02189   -0.02531
  6 Cu   -0.02303   -0.02289   -0.00899
  7 Cu   -0.01022   -0.07608    0.01415
  8 Cu    0.05144   -0.00830    0.00814
  9 Cu   -0.00394    0.03352    0.04061
 10 Cu   -0.05103    0.00515   -0.08518
 11 Cu   -0.04784    0.01433   -0.08425
 12 Cu   -0.00498   -0.01257   -0.05186
 13 Cu   -0.03788   -0.01507   -0.05433
 14 Cu   -0.00516   -0.02097    0.07219
 15 Cu    0.02258   -0.02590    0.01837
 16 Cu    0.03949   -0.00682    0.16326
 17 Cu   -0.05108   -0.00975    0.02274
 18 Cu    0.00464    0.00971   -0.05182
 19 Cu   -0.09606    0.00858   -0.02372
 20 Cu   -0.17011    0.07905   -0.01453
 21 Cu    0.14076   -0.07352   -0.18306
 22 Cu    0.00911    0.00729    0.20547
 23 Cu    0.09600    0.07616    0.20276
 24 Cu   -0.01420    0.01310   -0.06583
 25 Cu    0.07391   -0.02971   -0.05761
 26 Cu    0.01815    0.00365   -0.14920
 27 Cu    0.07233    0.07122   -0.03322
 28 Cu    0.07177   -0.05805    0.11698
 29 Cu   -0.03659   -0.00059   -0.07289
 30 Cu    0.00545   -0.04031   -0.10592
 31 Cu    0.05021   -0.05164    0.09488
 32 Cu    0.11867   -0.00861    0.05234
 33 Cu   -0.08290    0.05498   -0.08664
 34 Cu   -0.05595   -0.03541   -0.20933
 35 Cu   -0.05277   -0.00386    0.15794
 36 Cu   -0.07011    0.06559   -0.14254
 37 Cu    0.00194   -0.00657   -0.02478
 38 Cu    0.04641    0.00489    0.05093
 39 Cu   -0.03060    0.01037   -0.11256
 40 Cu   -0.01286   -0.00953   -0.06809
 41 Cu    0.08275    0.05285   -0.03195
 42 Cu    0.02114    0.00567    0.05104
 43 Cu    0.02895   -0.01866    0.01554
 44 Cu    0.05349    0.01409    0.00982
 45 Cu    0.05040   -0.08796    0.08908
 46 Cu   -0.10491    0.00643    0.05352
 47 Cu    0.04327   -0.00776    0.12720
 48 Cu   -0.02613    0.02886    0.03559
 49 Cu    0.00631    0.04334   -0.09026
 50 Cu    0.01244   -0.02786   -0.15652
 51 Cu    0.03433    0.00679    0.09618
 52 Cu    0.04407   -0.04246   -0.03014
 53 Cu   -0.10487    0.01085   -0.56192
 54 Cl    0.14563    0.19313   -0.05611
 55 Cl    0.04075   -0.09401    0.11523
 56 Cl    0.11612    0.25482   -0.01558
 57 Cl    0.18355    0.20269    0.02655
 58 Cl    0.02679   -0.10966    0.03470
 59 Cl   -0.08099   -0.12992    0.06068
 60 Cl    0.08661   -0.04509    0.45092
 61 Cl    0.07356   -0.01936    0.03324
 62 Cl   -0.07148   -0.08822   -0.00658
 63 Cl   -0.16042    0.10744   -0.04245
 64 Cl    0.09541   -0.06803   -0.12440
 65 Cl   -0.14781    0.23521   -0.09684
 66 Cl   -0.07764   -0.04946   -0.16119
 67 Cl    0.26616   -0.11872    0.24512
 68 Cl   -0.37274   -0.16699    0.45247
 69 Cl   -0.17310   -0.07105    0.00381

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.049883   -0.065672   10.173740    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.242044    2.206487    9.961988    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.372994   -0.042420   10.152332    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.636368    2.220762   10.092583    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.915987    3.010732   12.224431    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.646454    0.728652   12.245446    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521832    3.004423   12.194638    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.254090    0.789156   12.222765    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511064    1.506994   14.341090    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821621    3.767410   14.331679    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.904186    1.522619   14.365179    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202644    3.777814   14.374373    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896248    0.020300   16.477456    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.189979    2.276742   16.481480    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.228905    0.026359   16.430106    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.534442    2.300119   16.421322    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.804491    3.060267   18.503240    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.542121    0.801903   18.461486    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.468078    3.028921   18.628661    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.231332    0.761667   18.623712    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.497561    1.461435   20.790894    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.769306    3.798207   20.771871    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.836348    1.482846   20.515469    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.021341    3.767919   20.565648    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.595075    4.499356   10.095176    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.894473    4.556015   10.164373    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.239984    5.256110   12.273227    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.822314    5.238011   12.208742    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.113347    6.058920   14.301001    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512787    6.045572   14.388323    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.486498    4.558053   16.502301    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.827310    4.563197   16.437079    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.101389    5.298484   18.531331    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.867984    5.289988   18.601603    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.101571    6.084433   20.908002    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.459391    6.159559   20.426375    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.619585   -0.030013   10.204019    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.850719    2.198577   10.095027    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.160393    2.994204   12.201328    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.876044    0.746479   12.233516    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125331    1.515657   14.334301    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.404534    3.775087   14.333370    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.480831    0.005793   16.511892    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.777498    2.288799   16.464962    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.071053    3.040380   18.600234    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.769078    0.785102   18.621502    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.072005    1.462147   20.626693    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.305803    3.762993   20.783078    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.211467    4.497633   10.095618    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436722    5.250232   12.221071    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.716916    6.063410   14.366992    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.116787    4.554687   16.458486    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434860    5.347021   18.823488    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.645771    6.004229   21.285991    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.700508    2.505001   22.636225    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.126375    4.157133    8.222831    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.814744    4.017024   25.166821    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.284270    0.886398    4.634647    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.647435    6.558014    5.309983    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.223603    0.535336   24.958646    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.309106    4.912092   22.229600    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.613271    1.195933    6.403972    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.615757    5.547808    4.673349    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.632492   -0.604244   23.411154    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.399888    2.377785   22.497536    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.862680    3.169279    8.212053    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.270660    0.761485    8.222955    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.523365    6.213893   23.977002    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.886410    2.685066   26.408091    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.347176    2.851105    4.789463    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:24:36 -4666.628939  -1.83
iter:   2 23:25:28 -4667.611140  -2.32  -2.09
iter:   3 23:26:36 -4666.421328  -2.52  -2.08
iter:   4 23:27:30 -4665.577705  -3.36  -2.20
iter:   5 23:28:25 -4665.356848  -4.29  -2.27
iter:   6 23:29:32 -4665.253079c -3.91  -2.47
iter:   7 23:30:44 -4665.270173c -3.75  -2.73
iter:   8 23:31:37 -4665.251428c -4.64  -2.86
iter:   9 23:32:31 -4665.237894c -4.45  -2.96
iter:  10 23:33:25 -4665.226042c -4.63  -3.14
iter:  11 23:34:19 -4665.224906c -5.08  -3.10
iter:  12 23:35:13 -4665.224211c -4.72  -3.43
iter:  13 23:36:06 -4665.226147c -5.58  -3.59
iter:  14 23:36:59 -4665.223641c -5.52  -3.53
iter:  15 23:37:53 -4665.222706c -5.73  -3.84
iter:  16 23:38:47 -4665.222700c -6.07  -3.99
iter:  17 23:39:40 -4665.222470c -7.03  -4.17c
iter:  18 23:40:34 -4665.223413c -6.95  -4.30c
iter:  19 23:41:28 -4665.222707c -7.33  -4.34c
iter:  20 23:42:22 -4665.223449c -7.49c -4.48c

Converged after 20 iterations.

Dipole moment: (14.830451, 15.576891, 0.952859) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +520.990964
Potential:     -546.885847
External:        +0.000000
XC:            -4638.431201
Entropy (-ST):   -0.686087
Local:           -0.554321
--------------------------
Free energy:   -4665.566493
Extrapolated:  -4665.223449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.87839    1.23609
  0   352      0.91115    1.07668
  0   353      0.99348    0.67715
  0   354      1.09224    0.32028

  1   351      0.55890    1.95061
  1   352      0.67085    1.85604
  1   353      0.73630    1.74028
  1   354      0.84507    1.38614


Fermi level: 0.92652

No gap

Forces in eV/Ang:
  0 Cu   -0.07507   -0.07711   -0.03614
  1 Cu    0.10110    0.13573    0.10342
  2 Cu   -0.04719   -0.00539   -0.07149
  3 Cu    0.02567   -0.00949   -0.10152
  4 Cu   -0.01500   -0.07920   -0.09640
  5 Cu   -0.03984    0.04397    0.00993
  6 Cu    0.02434   -0.07645   -0.04382
  7 Cu   -0.09390   -0.05685   -0.05618
  8 Cu    0.00752   -0.00304    0.08128
  9 Cu   -0.04790    0.06637    0.04427
 10 Cu   -0.02266   -0.02894   -0.07248
 11 Cu   -0.02268    0.00875   -0.06240
 12 Cu    0.01138   -0.05998   -0.05898
 13 Cu   -0.05240    0.00121   -0.02108
 14 Cu   -0.00427   -0.04374    0.12591
 15 Cu    0.03219   -0.04587    0.00809
 16 Cu    0.02255    0.02466    0.05970
 17 Cu   -0.03058   -0.06160    0.11356
 18 Cu    0.06227    0.07019   -0.08464
 19 Cu   -0.17949   -0.02337   -0.07939
 20 Cu   -0.12576    0.11027   -0.00588
 21 Cu    0.12005   -0.10655   -0.12647
 22 Cu   -0.10653   -0.00021    0.18710
 23 Cu    0.07604    0.07680    0.25931
 24 Cu   -0.15341    0.02441   -0.10634
 25 Cu    0.19309   -0.07634   -0.15738
 26 Cu   -0.04458    0.12636   -0.07909
 27 Cu    0.08326    0.11364   -0.04366
 28 Cu    0.04719   -0.03320    0.15029
 29 Cu    0.01262    0.00425   -0.11032
 30 Cu    0.04624   -0.01865   -0.06306
 31 Cu    0.07302    0.00431    0.10403
 32 Cu    0.05437    0.08034    0.02733
 33 Cu   -0.04737    0.00618   -0.08618
 34 Cu   -0.09971   -0.10084   -0.22539
 35 Cu   -0.02523    0.06011    0.08744
 36 Cu   -0.11838    0.13743   -0.20295
 37 Cu   -0.06670   -0.11410   -0.02922
 38 Cu    0.03555   -0.06862    0.02622
 39 Cu    0.04915    0.01818   -0.07274
 40 Cu    0.00333   -0.03643   -0.01654
 41 Cu    0.11228    0.09378   -0.03348
 42 Cu   -0.00064   -0.06102    0.01334
 43 Cu    0.05186   -0.02211    0.04526
 44 Cu    0.03371    0.12969   -0.02676
 45 Cu    0.11663   -0.17673    0.06009
 46 Cu   -0.05532    0.04916    0.12884
 47 Cu    0.09243   -0.04659    0.13779
 48 Cu   -0.04734    0.13415   -0.03309
 49 Cu    0.05105    0.03316    0.01665
 50 Cu   -0.00393   -0.07935   -0.23435
 51 Cu   -0.03693    0.06539    0.13193
 52 Cu    0.04650   -0.12894   -0.04228
 53 Cu   -0.08715    0.00473   -1.06157
 54 Cl    0.08060    0.22217   -0.25412
 55 Cl    0.07751   -0.11130    0.21352
 56 Cl   -0.04493    0.03052    0.24177
 57 Cl    0.02494    0.05896   -0.01225
 58 Cl    0.05496   -0.06233    0.06966
 59 Cl   -0.18339   -0.12529    0.14465
 60 Cl    0.14177   -0.14130    0.53424
 61 Cl    0.05060   -0.05595    0.00180
 62 Cl   -0.13757   -0.27275    0.00996
 63 Cl   -0.26224    0.11829    0.49146
 64 Cl    0.15952   -0.06097   -0.15169
 65 Cl   -0.16898    0.27745   -0.04151
 66 Cl   -0.00077   -0.14568    0.02659
 67 Cl    0.33743   -0.12168    0.18352
 68 Cl   -0.09584    0.16461    0.07910
 69 Cl   -0.00293    0.27587    0.02948

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.996727   -0.057697   10.213802    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.244097    2.184026   10.005829    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.364611   -0.024211   10.146162    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.637790    2.216827   10.050567    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.919193    3.018304   12.205713    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.635186    0.735987   12.240247    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.525186    3.007961   12.209268    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.267091    0.763894   12.243449    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.526903    1.504857   14.329757    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.832372    3.765782   14.341303    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892143    1.523615   14.343150    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.188230    3.779382   14.351590    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890395    0.021844   16.454691    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.178343    2.270524   16.459352    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.228405    0.024601   16.430641    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.539994    2.297833   16.426058    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.815863    3.052533   18.556378    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.525947    0.800218   18.464079    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.454117    3.019833   18.603774    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.218428    0.758919   18.607712    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.444189    1.463335   20.747730    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.791522    3.799882   20.685994    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.827100    1.452762   20.523669    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.062826    3.810658   20.628513    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.616614    4.506224   10.110513    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.885674    4.555770   10.132948    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.250050    5.244454   12.235476    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.832983    5.242688   12.225644    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130391    6.047085   14.323159    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.493943    6.046006   14.377125    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.483440    4.544327   16.461014    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.835857    4.543849   16.454441    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.141719    5.273850   18.537539    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.843498    5.311872   18.561869    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.090262    6.081971   20.857512    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.427695    6.157327   20.494963    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.615969   -0.022054   10.137156    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.866030    2.218494   10.085940    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.171753    3.002621   12.207909    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.862996    0.747798   12.192272    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.121996    1.517738   14.312514    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.417276    3.776339   14.325657    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.496919    0.014722   16.522190    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.782200    2.288986   16.457697    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.091554    3.021093   18.608118    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.778727    0.783240   18.634756    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.044558    1.464540   20.680549    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.314175    3.764833   20.824507    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.211735    4.503156   10.140933    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442473    5.265749   12.204184    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.723827    6.068031   14.358017    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.136741    4.547496   16.471144    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.449944    5.347271   18.821919    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.623054    6.006380   21.157307    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.732020    2.564707   22.600484    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.127391    4.130280    8.276547    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.801889    4.004533   25.177185    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.303673    0.891688    4.611482    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.653085    6.519987    5.298655    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.215955    0.506071   24.985368    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.340060    4.898325   22.385740    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.617612    1.182731    6.408325    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.615203    5.544754    4.654386    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.566897   -0.584115   23.428351    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.439164    2.362625   22.458522    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.809922    3.252816    8.207553    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.275681    0.768869    8.229902    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.577211    6.216961   24.025201    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.866154    2.704768   26.446694    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.314381    2.832496    4.818413    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:43:46 -4675.871920  -1.44
iter:   2 23:44:40 -4713.891791  -1.29  -1.69
iter:   3 23:45:32 -4673.629015  -1.46  -1.39
iter:   4 23:46:26 -4666.537687  -2.41  -1.84
iter:   5 23:47:20 -4665.938479  -3.35  -2.24
iter:   6 23:48:14 -4665.591303  -3.55  -2.33
iter:   7 23:49:08 -4665.540977  -3.90  -2.58
iter:   8 23:50:02 -4665.528477c -4.78  -2.52
iter:   9 23:50:56 -4665.560018c -3.37  -2.67
iter:  10 23:51:50 -4665.531525c -4.22  -2.69
iter:  11 23:52:43 -4665.454502c -4.43  -2.73
iter:  12 23:53:36 -4665.431598c -4.71  -2.99
iter:  13 23:54:29 -4665.519394c -4.64  -3.09
iter:  14 23:55:23 -4665.458248c -5.01  -2.84
iter:  15 23:56:17 -4665.435287c -5.53  -3.07
iter:  16 23:57:15 -4665.443987c -5.13  -3.37
iter:  17 23:58:09 -4665.430306c -5.61  -3.38
iter:  18 23:59:03 -4665.430588c -5.66  -3.53
iter:  19 23:59:56 -4665.436724c -6.05  -3.60
iter:  20 00:00:50 -4665.434555c -6.96  -3.82
iter:  21 00:01:43 -4665.434068c -6.09  -4.07c
iter:  22 00:02:37 -4665.433735c -6.96  -4.29c
iter:  23 00:03:31 -4665.434138c -7.13  -4.31c
iter:  24 00:04:24 -4665.434282c -7.18  -4.48c
iter:  25 00:05:18 -4665.434199c -7.62c -4.65c

Converged after 25 iterations.

Dipole moment: (11.587092, 13.982202, 0.772179) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +515.182091
Potential:     -542.223099
External:        +0.000000
XC:            -4637.480999
Entropy (-ST):   -0.696572
Local:           -0.563905
--------------------------
Free energy:   -4665.782485
Extrapolated:  -4665.434199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.84401    1.24773
  0   352      0.88123    1.06678
  0   353      0.95597    0.70246
  0   354      1.05239    0.34219

  1   351      0.53383    1.94720
  1   352      0.64758    1.84407
  1   353      0.71426    1.71713
  1   354      0.79675    1.45364


Fermi level: 0.89460

No gap

Forces in eV/Ang:
  0 Cu    0.15543   -0.09639   -0.12620
  1 Cu    0.12720    0.19233    0.08745
  2 Cu   -0.08690   -0.07433   -0.10951
  3 Cu   -0.01500    0.10262    0.01666
  4 Cu   -0.04159   -0.13855   -0.10856
  5 Cu   -0.03968    0.05026    0.01542
  6 Cu    0.06106   -0.11770   -0.08223
  7 Cu   -0.15066    0.02965   -0.16159
  8 Cu   -0.06588    0.00229    0.14432
  9 Cu   -0.07059    0.09570    0.00804
 10 Cu    0.03763   -0.06212   -0.03008
 11 Cu    0.03496   -0.00643   -0.02958
 12 Cu    0.01613   -0.07872   -0.02456
 13 Cu   -0.02251    0.01260    0.02810
 14 Cu    0.00392   -0.06479    0.11188
 15 Cu    0.03119   -0.05829   -0.00784
 16 Cu    0.03365    0.07382   -0.06634
 17 Cu    0.03909   -0.15980    0.26723
 18 Cu    0.10886    0.09986   -0.04873
 19 Cu   -0.17224   -0.04337   -0.15201
 20 Cu    0.03378    0.18687    0.09892
 21 Cu   -0.23090    0.08823    0.20045
 22 Cu   -0.20694    0.05513    0.05458
 23 Cu    0.08950   -0.00070    0.17166
 24 Cu   -0.21050   -0.00333   -0.10939
 25 Cu    0.08854   -0.00964    0.05193
 26 Cu   -0.09239    0.21151    0.02465
 27 Cu    0.03660    0.10025    0.03573
 28 Cu   -0.01289    0.01653    0.10213
 29 Cu    0.09608    0.00301   -0.14760
 30 Cu    0.05951    0.02089    0.03285
 31 Cu    0.07832    0.09374    0.05290
 32 Cu   -0.03596    0.16331    0.06133
 33 Cu   -0.05138   -0.07352    0.10482
 34 Cu   -0.18001   -0.18278   -0.12121
 35 Cu    0.03333   -0.29820    0.23649
 36 Cu   -0.16430    0.12164   -0.03555
 37 Cu   -0.12754   -0.16561   -0.00697
 38 Cu    0.00609   -0.12653   -0.02534
 39 Cu    0.09266    0.02030    0.01097
 40 Cu    0.01877   -0.05146    0.06906
 41 Cu    0.08627    0.09561    0.01351
 42 Cu   -0.04541   -0.12144   -0.04338
 43 Cu    0.06382   -0.04547    0.08965
 44 Cu   -0.03100    0.24527   -0.07535
 45 Cu    0.09838   -0.19410    0.06742
 46 Cu    0.01159   -0.11197   -0.19327
 47 Cu    0.12366   -0.07431    0.09185
 48 Cu   -0.05157    0.15899   -0.17905
 49 Cu    0.12886    0.01537    0.06288
 50 Cu   -0.00967   -0.11576   -0.23715
 51 Cu   -0.08736    0.10046    0.10970
 52 Cu   -0.00705   -0.21130   -0.10275
 53 Cu   -0.01221    0.15872    0.05664
 54 Cl    0.14062    0.26073    0.04258
 55 Cl    0.16280   -0.13298   -0.12346
 56 Cl   -0.02570    0.00124    0.26705
 57 Cl   -0.02564   -0.09549    0.01095
 58 Cl    0.22229    0.23226    0.30054
 59 Cl   -0.08717   -0.23361    0.02421
 60 Cl    0.17880    0.04988   -0.38087
 61 Cl   -0.12490   -0.34231   -0.20888
 62 Cl   -0.13559   -0.32768    0.02321
 63 Cl   -0.09469    0.01667   -0.68213
 64 Cl    0.15919   -0.10578    0.12160
 65 Cl   -0.09404    0.21171   -0.04960
 66 Cl   -0.04502   -0.12601   -0.04181
 67 Cl    0.16851    0.15767    0.34710
 68 Cl   -0.08322    0.13796    0.05508
 69 Cl    0.11234    0.47183    0.05389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.997663   -0.056876   10.197577    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.252392    2.193603   10.006266    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.359388   -0.022055   10.132280    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.638534    2.223354   10.036700    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.921225    3.006382   12.186001    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.635274    0.739240   12.235437    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.530478    3.000022   12.192702    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.259364    0.758275   12.226240    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.526458    1.506507   14.333869    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828960    3.775033   14.336763    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892623    1.517765   14.333490    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.187290    3.777699   14.338865    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890451    0.015687   16.450141    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.170995    2.269289   16.459310    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.229443    0.021720   16.444431    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.541715    2.292098   16.429937    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.817798    3.055548   18.577622    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.527944    0.790927   18.499138    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.457620    3.023885   18.601069    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.195636    0.755913   18.605945    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.431598    1.478409   20.752708    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.774781    3.797608   20.694740    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.811472    1.456526   20.551472    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.081297    3.824217   20.667184    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.598705    4.510897   10.084842    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.890907    4.552310   10.131252    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.248129    5.256335   12.216701    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.839454    5.254805   12.215786    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.133818    6.044678   14.336588    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.496979    6.045178   14.359468    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.488753    4.539385   16.448727    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.844723    4.544856   16.463978    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.153523    5.276283   18.538705    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.833936    5.306147   18.560872    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.066920    6.065606   20.827671    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.417264    6.138600   20.518901    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.602787   -0.008559   10.118958    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.859943    2.209149   10.081013    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.179349    2.993335   12.206363    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.872398    0.748824   12.179748    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124452    1.513476   14.309246    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.430723    3.785160   14.322442    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.496886    0.010471   16.525586    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.786965    2.288284   16.461893    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.089609    3.037463   18.613334    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.796528    0.768575   18.654173    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.027457    1.457259   20.692655    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.319961    3.759647   20.857183    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.205236    4.518681   10.137138    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.453214    5.269306   12.199435    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.724541    6.059034   14.335302    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135294    4.554018   16.484370    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.457817    5.329710   18.816481    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.610293    6.014909   21.111048    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.790062    2.626792   22.627904    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.128349    4.111428    8.256933    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.785135    3.967952   25.257525    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.305553    0.900023    4.558629    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.670991    6.524220    5.289243    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.185631    0.466045   25.021257    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.386226    4.907493   22.407066    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.622920    1.166197    6.386707    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.623082    5.524103    4.605090    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.535432   -0.594838   23.363477    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.471270    2.363587   22.480132    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.771059    3.299719    8.189038    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.244906    0.755868    8.204409    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.611191    6.223623   24.117738    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.859519    2.732566   26.550237    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.306213    2.845373    4.773453    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:06:43 -4669.128273  -1.84
iter:   2 00:07:34 -4670.803472  -1.79  -1.83
iter:   3 00:08:28 -4667.304227  -2.60  -1.97
iter:   4 00:09:22 -4666.734165  -3.27  -2.28
iter:   5 00:10:14 -4666.391755  -3.74  -2.32
iter:   6 00:11:08 -4667.671385  -2.83  -2.42
iter:   7 00:12:02 -4666.453877  -4.11  -2.04
iter:   8 00:12:56 -4666.199414  -4.95  -2.16
iter:   9 00:13:50 -4665.913122  -3.72  -2.23
iter:  10 00:14:44 -4665.753878  -4.03  -2.59
iter:  11 00:15:38 -4665.762523c -4.17  -2.87
iter:  12 00:16:49 -4665.721486c -4.26  -2.75
iter:  13 00:17:45 -4665.762096c -4.55  -2.85
iter:  14 00:18:58 -4665.736063c -5.72  -2.99
iter:  15 00:20:02 -4665.712892c -5.11  -3.14
iter:  16 00:20:55 -4665.730780c -5.25  -3.18
iter:  17 00:21:48 -4665.716614c -5.60  -3.44
iter:  18 00:22:41 -4665.719705c -5.91  -3.50
iter:  19 00:23:35 -4665.719988c -6.56  -3.90
iter:  20 00:24:27 -4665.722355c -6.33  -3.88
iter:  21 00:25:20 -4665.721397c -6.89  -4.00c
iter:  22 00:26:14 -4665.720930c -7.00  -4.30c
iter:  23 00:27:07 -4665.721277c -7.84c -4.43c

Converged after 23 iterations.

Dipole moment: (9.168944, 12.030903, 0.851815) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +511.351271
Potential:     -539.229821
External:        +0.000000
XC:            -4636.916502
Entropy (-ST):   -0.696932
Local:           -0.577759
--------------------------
Free energy:   -4666.069743
Extrapolated:  -4665.721277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.84543    1.23486
  0   352      0.88190    1.05694
  0   353      0.95975    0.67947
  0   354      1.04629    0.35603

  1   351      0.52940    1.94879
  1   352      0.64504    1.84583
  1   353      0.71502    1.71208
  1   354      0.79033    1.47371


Fermi level: 0.89330

No gap

Forces in eV/Ang:
  0 Cu    0.07851   -0.02072   -0.19736
  1 Cu    0.06374    0.16617    0.04358
  2 Cu   -0.05811   -0.04540   -0.13833
  3 Cu   -0.03307    0.07135   -0.02233
  4 Cu   -0.02714   -0.07112   -0.03926
  5 Cu   -0.03873    0.02925   -0.04268
  6 Cu    0.05713   -0.03432   -0.02155
  7 Cu   -0.07326    0.03481   -0.06640
  8 Cu   -0.05411   -0.01725    0.07816
  9 Cu   -0.01256    0.03050   -0.00724
 10 Cu    0.04209   -0.02821   -0.00091
 11 Cu    0.04743   -0.00967   -0.03233
 12 Cu   -0.04069   -0.03975    0.00683
 13 Cu    0.00769    0.01726    0.03429
 14 Cu    0.01747   -0.05382    0.01743
 15 Cu    0.02964   -0.04110    0.03097
 16 Cu    0.05416    0.04506   -0.05432
 17 Cu    0.04168   -0.07673    0.11354
 18 Cu    0.07148    0.02734   -0.01295
 19 Cu   -0.04567   -0.02530   -0.09544
 20 Cu   -0.00988    0.10371    0.06705
 21 Cu   -0.11943    0.01626    0.17545
 22 Cu   -0.16098    0.03457    0.05873
 23 Cu   -0.00313   -0.05131    0.04781
 24 Cu   -0.09968   -0.00301   -0.04773
 25 Cu    0.04637    0.02935   -0.03243
 26 Cu   -0.03514    0.11079    0.05859
 27 Cu    0.00176    0.00947    0.03351
 28 Cu   -0.00578    0.03359    0.00623
 29 Cu    0.05833    0.00702   -0.07480
 30 Cu    0.02396    0.03193    0.05024
 31 Cu    0.04456    0.07339   -0.00357
 32 Cu   -0.05665    0.09249    0.10362
 33 Cu   -0.05046   -0.04751    0.11667
 34 Cu   -0.10212   -0.09408   -0.11333
 35 Cu    0.04723   -0.14765    0.14662
 36 Cu   -0.09307    0.02802    0.00383
 37 Cu   -0.03154   -0.04352   -0.08866
 38 Cu   -0.01761   -0.02999   -0.04953
 39 Cu    0.02046    0.01539    0.04192
 40 Cu    0.00106   -0.02288    0.10878
 41 Cu    0.01640    0.01801    0.04627
 42 Cu   -0.00686   -0.07754   -0.02819
 43 Cu    0.05181   -0.06460    0.07976
 44 Cu   -0.00016    0.12388   -0.01964
 45 Cu   -0.07280   -0.13228    0.00730
 46 Cu    0.02205    0.04123    0.00377
 47 Cu    0.05489   -0.07261    0.07256
 48 Cu   -0.02692    0.05523   -0.18755
 49 Cu    0.06975   -0.00834    0.03681
 50 Cu    0.02930   -0.04238   -0.10154
 51 Cu   -0.03697    0.03224    0.03436
 52 Cu   -0.06029   -0.14725   -0.11101
 53 Cu   -0.02194    0.15896   -0.00650
 54 Cl    0.19606    0.11923   -0.18139
 55 Cl    0.08920   -0.12275   -0.08657
 56 Cl    0.18787    0.18077    0.05538
 57 Cl   -0.03074   -0.16001    0.01868
 58 Cl    0.03608   -0.06040    0.07199
 59 Cl   -0.12055   -0.24161    0.04721
 60 Cl    0.16017    0.05529   -0.22929
 61 Cl    0.05233   -0.04169    0.01855
 62 Cl   -0.10059   -0.18615    0.02536
 63 Cl   -0.10897    0.01857   -0.68416
 64 Cl    0.17608   -0.15545    0.10995
 65 Cl   -0.07246    0.15796    0.06674
 66 Cl   -0.07028   -0.11035    0.07126
 67 Cl    0.15202    0.22383    0.30796
 68 Cl   -0.22337   -0.01975    0.22376
 69 Cl    0.07430    0.38692    0.04918

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.999405   -0.055347   10.167368    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.267836    2.211435   10.007080    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.349663   -0.018040   10.106433    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.639920    2.235507   10.010882    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.925009    2.984184   12.149299    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.635439    0.745296   12.226479    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.540332    2.985241   12.161857    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.244976    0.747813   12.194197    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.525630    1.509579   14.341526    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822608    3.792256   14.328308    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893518    1.506873   14.315502    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.185541    3.774564   14.315171    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890556    0.004225   16.441670    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.157315    2.266992   16.459232    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.231375    0.016356   16.470106    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.544921    2.281421   16.437158    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.821401    3.061161   18.617175    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.531663    0.773629   18.564417    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.464142    3.031429   18.596033    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.153197    0.750316   18.602654    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.408154    1.506476   20.761977    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.743611    3.793374   20.711023    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.782374    1.463534   20.603238    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.115689    3.849464   20.739187    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.565360    4.519598   10.037045    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.900651    4.545868   10.128092    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.244554    5.278457   12.181744    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.851501    5.277367   12.197433    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.140197    6.040196   14.361592    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.502630    6.043637   14.326590    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.498644    4.530183   16.425848    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.861232    4.546731   16.481735    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.175499    5.280815   18.540878    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.816132    5.295487   18.559016    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.023459    6.035136   20.772111    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.397842    6.103730   20.563471    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.578241    0.016569   10.085073    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.848609    2.191750   10.071839    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.193492    2.976045   12.203484    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.889903    0.750734   12.156429    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129024    1.505542   14.303162    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.455761    3.801585   14.316456    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.496825    0.002555   16.531910    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.795837    2.286978   16.469705    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.085987    3.067943   18.623046    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.829673    0.741270   18.690324    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.995616    1.443702   20.715196    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.330733    3.749991   20.918022    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.193137    4.547588   10.130072    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.473212    5.275930   12.190593    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.725869    6.042281   14.293007    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.132598    4.566163   16.508996    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.472476    5.297013   18.806356    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.586532    6.030789   21.024915    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.898133    2.742389   22.678958    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.130135    4.076327    8.220413    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.753940    3.899841   25.407113    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.309054    0.915541    4.460219    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.704329    6.532102    5.271718    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.129171    0.391521   25.088080    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.472183    4.924564   22.446774    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.632802    1.135413    6.346457    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.637753    5.485651    4.513304    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.476847   -0.614803   23.242687    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.531049    2.365378   22.520366    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.698699    3.387050    8.154564    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.187604    0.731661    8.156942    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.674460    6.236028   24.290036    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.847165    2.784326   26.743028    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.291006    2.869351    4.689740    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:28:30 -4680.199950  -1.29
iter:   2 00:29:23 -4697.703114  -1.10  -1.52
iter:   3 00:30:17 -4669.640145  -1.74  -1.52
iter:   4 00:31:10 -4669.808228  -2.28  -2.01
iter:   5 00:32:00 -4666.834051  -2.81  -1.97
iter:   6 00:32:53 -4667.592903  -2.69  -2.24
iter:   7 00:33:46 -4666.347761  -3.89  -2.03
iter:   8 00:34:37 -4666.194704  -4.39  -2.22
iter:   9 00:35:31 -4665.995350c -3.72  -2.30
iter:  10 00:36:24 -4665.953899c -3.79  -2.64
iter:  11 00:37:17 -4665.998757c -4.11  -2.61
iter:  12 00:38:11 -4665.938446c -4.53  -2.71
iter:  13 00:39:04 -4665.944834c -4.04  -2.89
iter:  14 00:39:58 -4665.924301c -4.97  -3.04
iter:  15 00:40:52 -4665.920552c -5.43  -3.13
iter:  16 00:41:45 -4665.917359c -5.11  -3.18
iter:  17 00:42:39 -4665.918749c -5.57  -3.44
iter:  18 00:43:33 -4665.920695c -5.54  -3.50
iter:  19 00:44:26 -4665.917389c -6.28  -3.74
iter:  20 00:45:19 -4665.918237c -6.94  -3.75
iter:  21 00:46:11 -4665.918393c -6.00  -3.76
iter:  22 00:47:04 -4665.918573c -7.01  -4.14c
iter:  23 00:47:57 -4665.919047c -6.74  -4.22c
iter:  24 00:48:51 -4665.919055c -7.63c -4.46c

Converged after 24 iterations.

Dipole moment: (4.797059, 8.472243, 0.975269) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +507.866688
Potential:     -536.541302
External:        +0.000000
XC:            -4636.288221
Entropy (-ST):   -0.699793
Local:           -0.606324
--------------------------
Free energy:   -4666.268951
Extrapolated:  -4665.919055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.84441    1.22077
  0   352      0.88065    1.04321
  0   353      0.96860    0.62305
  0   354      1.03225    0.38635

  1   351      0.52347    1.94974
  1   352      0.63976    1.84763
  1   353      0.71630    1.69882
  1   354      0.77544    1.51485


Fermi level: 0.88930

No gap

Forces in eV/Ang:
  0 Cu   -0.07564    0.11073   -0.31920
  1 Cu   -0.06087    0.11515   -0.05056
  2 Cu   -0.00495    0.00790   -0.20541
  3 Cu   -0.06673    0.01335   -0.08691
  4 Cu   -0.00268    0.05611    0.08785
  5 Cu   -0.03546   -0.01498   -0.15073
  6 Cu    0.05102    0.11190    0.09635
  7 Cu    0.06868    0.04863    0.08981
  8 Cu   -0.02789   -0.04664   -0.02849
  9 Cu    0.08777   -0.09166   -0.04327
 10 Cu    0.05165    0.03550    0.05350
 11 Cu    0.07841   -0.01693   -0.03313
 12 Cu   -0.13992    0.03409    0.05939
 13 Cu    0.06402    0.02327    0.04805
 14 Cu    0.04590   -0.02001   -0.13494
 15 Cu    0.02424   -0.00709    0.09723
 16 Cu    0.09584   -0.02241   -0.04420
 17 Cu    0.04263    0.06630   -0.15201
 18 Cu    0.00592   -0.10117    0.04397
 19 Cu    0.16722    0.01289   -0.01016
 20 Cu   -0.07435   -0.04393    0.00729
 21 Cu    0.10181   -0.12137    0.11243
 22 Cu   -0.06663   -0.00805    0.07836
 23 Cu   -0.20769   -0.15156   -0.14998
 24 Cu    0.11875    0.00416    0.04871
 25 Cu   -0.04181    0.09019   -0.19000
 26 Cu    0.07485   -0.06957    0.11960
 27 Cu   -0.05828   -0.15147    0.04678
 28 Cu    0.00663    0.05966   -0.16454
 29 Cu   -0.00604    0.00858    0.05181
 30 Cu   -0.04566    0.05141    0.09136
 31 Cu   -0.01666    0.02908   -0.09863
 32 Cu   -0.10013   -0.03779    0.17306
 33 Cu   -0.05276    0.00271    0.11652
 34 Cu    0.04678    0.05980   -0.07380
 35 Cu    0.06548    0.15478   -0.04253
 36 Cu    0.03497   -0.14678    0.06010
 37 Cu    0.14193    0.18476   -0.23456
 38 Cu   -0.06533    0.15009   -0.09957
 39 Cu   -0.11211    0.00558    0.09729
 40 Cu   -0.03327    0.02386    0.18103
 41 Cu   -0.11269   -0.12949    0.09953
 42 Cu    0.05984    0.00633    0.00248
 43 Cu    0.03314   -0.09712    0.06319
 44 Cu    0.04959   -0.10369    0.07428
 45 Cu   -0.37060   -0.01296   -0.14386
 46 Cu    0.09721    0.31770    0.30959
 47 Cu   -0.03880   -0.02450    0.01184
 48 Cu    0.02521   -0.13834   -0.21729
 49 Cu   -0.05063   -0.05508   -0.02312
 50 Cu    0.10290    0.10159    0.13598
 51 Cu    0.05186   -0.09363   -0.09528
 52 Cu   -0.16224   -0.01859   -0.15257
 53 Cu   -0.02644    0.12456   -0.14809
 54 Cl    0.22441   -0.13068   -0.46878
 55 Cl   -0.05252   -0.11062   -0.02903
 56 Cl    0.63222    0.59478   -0.49978
 57 Cl   -0.00328   -0.23132    0.06027
 58 Cl   -0.40721   -0.75335   -0.47243
 59 Cl   -0.01547   -0.29059    0.03455
 60 Cl    0.11605    0.07671    0.09332
 61 Cl    0.46720    0.66239    0.55937
 62 Cl   -0.04792    0.03382    0.01853
 63 Cl   -0.11322    0.03651   -0.46713
 64 Cl    0.21917   -0.24736    0.07343
 65 Cl   -0.00862    0.06708    0.25023
 66 Cl   -0.12292   -0.06781    0.26632
 67 Cl   -0.05450    0.35186    0.28426
 68 Cl   -0.60230   -0.49942    0.75696
 69 Cl    0.00027    0.22950    0.03397

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.988228   -0.054108   10.141913    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.272896    2.229123   10.001216    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.347107   -0.014574   10.079283    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.637104    2.241821    9.988317    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.927313    2.976550   12.136500    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.635974    0.745576   12.211778    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.549635    2.985738   12.151592    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.243457    0.744108   12.184448    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.524242    1.508536   14.343262    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824918    3.795145   14.320648    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897349    1.503166   14.310157    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.189194    3.771503   14.300941    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.881626    0.001161   16.440208    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.153250    2.266887   16.463229    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.234498    0.012979   16.474441    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.546990    2.275997   16.447625    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.826957    3.062584   18.638404    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.538036    0.770624   18.593261    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.466413    3.028913   18.598304    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.141186    0.748164   18.604950    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.389758    1.515277   20.764543    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.734780    3.787900   20.718025    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.760761    1.461719   20.631030    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.118848    3.855592   20.766575    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.555038    4.528772   10.018687    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.904023    4.546629   10.114559    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.249742    5.283691   12.169179    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.854614    5.280283   12.187008    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.143789    6.041673   14.365202    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.504392    6.043287   14.314619    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500589    4.527923   16.418369    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.868088    4.549396   16.485247    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.181397    5.278589   18.551454    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.804099    5.288073   18.567661    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.001913    6.022892   20.740175    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.391300    6.104955   20.571743    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.571483    0.020246   10.071222    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.854218    2.191994   10.051382    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.198154    2.977051   12.196094    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.893733    0.752045   12.149790    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129291    1.502508   14.311053    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.461979    3.801911   14.319706    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.501320    0.000340   16.537781    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.801413    2.281831   16.477204    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.085898    3.077262   18.635860    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.824088    0.727504   18.702907    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.980645    1.457020   20.752829    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.329930    3.743336   20.956335    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.192588    4.555371   10.120417    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.476868    5.274255   12.180294    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.732697    6.041171   14.283192    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135007    4.566060   16.516445    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.471790    5.280726   18.796490    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.569391    6.045134   20.972234    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.993756    2.793381   22.685754    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.113203    4.059502    8.199943    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.756082    3.868196   25.499564    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.316409    0.910222    4.362208    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.707639    6.524631    5.206747    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.098952    0.336965   25.154500    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.537494    4.933677   22.480375    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.645963    1.135030    6.333194    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.660539    5.464203    4.420313    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.424523   -0.640672   23.159438    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.579146    2.351880   22.549383    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.654631    3.444242    8.154201    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.138865    0.719160    8.140344    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.704528    6.279277   24.418607    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.818903    2.802511   26.940184    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.282763    2.880981    4.602548    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:50:15 -4670.158953  -1.72
iter:   2 00:51:09 -4679.125106  -1.74  -1.86
iter:   3 00:52:02 -4667.140988  -2.22  -1.63
iter:   4 00:52:55 -4666.555660  -3.04  -2.26
iter:   5 00:53:49 -4666.355000  -4.20  -2.23
iter:   6 00:54:41 -4666.353138c -3.72  -2.53
iter:   7 00:55:35 -4666.209028c -3.61  -2.52
iter:   8 00:56:28 -4666.154128c -3.89  -2.58
iter:   9 00:57:21 -4666.177495c -4.38  -2.80
iter:  10 00:58:14 -4666.158472c -4.68  -2.98
iter:  11 00:59:07 -4666.156676c -4.76  -3.22
iter:  12 01:00:00 -4666.148730c -5.06  -3.41
iter:  13 01:01:08 -4666.151068c -5.09  -3.47
iter:  14 01:02:02 -4666.148122c -5.89  -3.66
iter:  15 01:03:17 -4666.149121c -5.66  -3.62
iter:  16 01:04:11 -4666.148319c -5.78  -3.91
iter:  17 01:05:06 -4666.148898c -6.23  -3.89
iter:  18 01:06:00 -4666.149304c -6.28  -4.15c
iter:  19 01:06:55 -4666.149310c -6.24  -4.27c
iter:  20 01:07:50 -4666.149342c -7.34  -4.45c
iter:  21 01:08:45 -4666.149257c -7.36  -4.55c
iter:  22 01:09:39 -4666.149095c -7.03  -4.58c
iter:  23 01:10:34 -4666.149340c -8.05c -4.76c

Converged after 23 iterations.

Dipole moment: (2.833285, 7.626904, 1.005457) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +501.003154
Potential:     -531.431697
External:        +0.000000
XC:            -4634.750942
Entropy (-ST):   -0.699802
Local:           -0.619954
--------------------------
Free energy:   -4666.499241
Extrapolated:  -4666.149340

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.84071    1.22310
  0   352      0.87912    1.03482
  0   353      0.97108    0.59892
  0   354      1.02617    0.39537

  1   351      0.51943    1.95015
  1   352      0.63633    1.84794
  1   353      0.71656    1.68984
  1   354      0.76781    1.53089


Fermi level: 0.88609

No gap

Forces in eV/Ang:
  0 Cu   -0.01378    0.15316   -0.24870
  1 Cu   -0.08010    0.03289   -0.04237
  2 Cu   -0.02640    0.01933   -0.16496
  3 Cu   -0.03976    0.01049   -0.03739
  4 Cu   -0.00273    0.09930    0.10164
  5 Cu   -0.04499   -0.00642   -0.13348
  6 Cu    0.03295    0.10993    0.10083
  7 Cu    0.07903    0.05487    0.06807
  8 Cu   -0.00562   -0.03893   -0.04750
  9 Cu    0.10346   -0.11644   -0.02241
 10 Cu    0.02433    0.05436    0.05860
 11 Cu    0.07165   -0.01240   -0.00180
 12 Cu   -0.10467    0.03529    0.07719
 13 Cu    0.08402    0.01982    0.03883
 14 Cu    0.05472   -0.00973   -0.10777
 15 Cu    0.02771    0.01719    0.10929
 16 Cu    0.08536   -0.05268   -0.04984
 17 Cu   -0.04807    0.11979   -0.27648
 18 Cu   -0.01056   -0.11840    0.05382
 19 Cu    0.18979    0.01909   -0.00151
 20 Cu   -0.08996   -0.06634    0.01550
 21 Cu    0.08152   -0.11607    0.09515
 22 Cu    0.04428    0.05168    0.13819
 23 Cu   -0.21543   -0.12724   -0.11561
 24 Cu    0.16177   -0.02144    0.05673
 25 Cu   -0.07530    0.10828   -0.16419
 26 Cu    0.05827   -0.09670    0.09630
 27 Cu   -0.05724   -0.14634    0.04331
 28 Cu    0.01346    0.03911   -0.18536
 29 Cu   -0.00489    0.00817    0.07403
 30 Cu   -0.05234    0.03632    0.10858
 31 Cu   -0.02451   -0.00817   -0.11187
 32 Cu   -0.13084   -0.05638    0.14375
 33 Cu   -0.03489    0.01828    0.02584
 34 Cu    0.10002    0.11214   -0.01515
 35 Cu    0.00883    0.07162    0.12313
 36 Cu    0.05189   -0.12632    0.09270
 37 Cu    0.10868    0.18473   -0.16907
 38 Cu   -0.06555    0.14037   -0.08561
 39 Cu   -0.11729    0.01206    0.06177
 40 Cu   -0.01536    0.05071    0.12355
 41 Cu   -0.12607   -0.14481    0.08281
 42 Cu    0.03166    0.02470   -0.01961
 43 Cu    0.01467   -0.07569    0.04849
 44 Cu    0.05901   -0.20154    0.08685
 45 Cu   -0.30424    0.08114   -0.11202
 46 Cu    0.07868    0.23147    0.17295
 47 Cu    0.04702    0.10642   -0.12433
 48 Cu    0.04443   -0.12081   -0.14894
 49 Cu   -0.04599   -0.05754    0.00193
 50 Cu    0.08157    0.09982    0.15942
 51 Cu    0.03957   -0.10445   -0.12453
 52 Cu   -0.19606    0.00084   -0.18192
 53 Cu    0.05048    0.06056   -0.30627
 54 Cl    0.10336   -0.22684   -0.29203
 55 Cl   -0.07151   -0.10928   -0.03144
 56 Cl    0.10717   -0.05211    0.29357
 57 Cl    0.02494   -0.22970    0.07880
 58 Cl   -0.08167   -0.21838   -0.05729
 59 Cl   -0.16852   -0.16151    0.14082
 60 Cl    0.05514    0.14800    0.00067
 61 Cl    0.14002    0.12826    0.15353
 62 Cl   -0.02456    0.11968    0.02227
 63 Cl   -0.09495    0.03584   -0.19944
 64 Cl    0.24944   -0.27710   -0.02035
 65 Cl    0.01429    0.00563    0.15268
 66 Cl   -0.14494   -0.03702    0.23823
 67 Cl    0.05230    0.22268    0.18781
 68 Cl   -0.02625    0.15908   -0.05374
 69 Cl   -0.04194    0.13320    0.03298

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.977647   -0.044978   10.111926    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.272745    2.242239    9.995428    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.340697   -0.008398   10.045104    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.633142    2.249351    9.965497    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.929984    2.977071   12.128846    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.633644    0.745869   12.188715    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.561009    2.993798   12.148084    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.247775    0.742231   12.178885    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.524042    1.505232   14.340128    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.835771    3.789504   14.313575    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.900804    1.503810   14.307466    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.196096    3.767927   14.286437    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.867134    0.000490   16.443022    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.154204    2.267690   16.467779    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.241243    0.009722   16.473202    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.551409    2.272746   16.465850    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.838219    3.059127   18.660089    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.536376    0.778182   18.599745    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.466501    3.016868   18.603678    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.141583    0.748248   18.606358    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.360226    1.520808   20.770690    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.730986    3.778134   20.725284    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.742475    1.464244   20.672106    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.110026    3.854711   20.794054    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.561852    4.534433   10.002152    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.897136    4.557322   10.091989    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.260069    5.280592   12.159724    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.854337    5.274957   12.179362    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.149582    6.044232   14.357798    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.504537    6.043470   14.307175    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.498602    4.526302   16.415906    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.873234    4.548275   16.482879    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.180093    5.270352   18.569410    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.788991    5.283140   18.571780    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.987591    6.020563   20.706223    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.380718    6.106104   20.602070    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.567402    0.016863   10.062173    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.865137    2.208509   10.024029    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.199840    2.986946   12.184039    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.889362    0.754724   12.142956    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129352    1.504636   14.323042    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.460208    3.791972   14.327428    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507395    0.000941   16.542493    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.807386    2.272284   16.487081    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.090464    3.068881   18.656135    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.801753    0.722990   18.711833    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.971290    1.477426   20.795300    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.336428    3.749030   20.985036    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.196252    4.556799   10.108757    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.478325    5.269054   12.170790    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744689    6.046444   14.284096    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.141370    4.559002   16.515769    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.457885    5.264697   18.774773    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.556565    6.060911   20.893051    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.101873    2.832369   22.691285    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.086367    4.034490    8.174245    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.754222    3.815447   25.645688    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.334145    0.902851    4.256661    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.717941    6.522008    5.143042    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.049600    0.273447   25.242939    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.609988    4.957927   22.507962    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.657479    1.129302    6.311838    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.681194    5.444076    4.314796    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.364158   -0.665229   23.062459    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.645703    2.320239   22.577690    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.611763    3.500224    8.150747    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.073312    0.705742    8.122505    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.744412    6.334924   24.567933    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.797464    2.842338   27.135003    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.265820    2.893578    4.505477    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:11:57 -4672.718519  -1.63
iter:   2 01:13:04 -4698.347154  -1.39  -1.73
iter:   3 01:14:05 -4670.978460  -1.67  -1.49
iter:   4 01:15:00 -4669.127854  -2.34  -1.94
iter:   5 01:15:55 -4666.949378  -3.93  -1.94
iter:   6 01:16:48 -4666.494012  -3.62  -2.27
iter:   7 01:17:48 -4666.426909  -4.01  -2.51
iter:   8 01:18:42 -4666.408991c -3.52  -2.68
iter:   9 01:19:35 -4666.362140c -4.27  -2.82
iter:  10 01:20:30 -4666.399256c -5.00  -2.91
iter:  11 01:21:22 -4666.370399c -4.14  -2.92
iter:  12 01:22:17 -4666.367393c -5.01  -3.27
iter:  13 01:23:11 -4666.371431c -4.37  -3.18
iter:  14 01:24:04 -4666.362067c -5.39  -3.32
iter:  15 01:24:58 -4666.363309c -5.60  -3.58
iter:  16 01:25:53 -4666.362723c -5.94  -3.75
iter:  17 01:26:45 -4666.363105c -6.66  -3.91
iter:  18 01:27:40 -4666.362854c -6.64  -3.91
iter:  19 01:28:33 -4666.362469c -6.49  -4.04c
iter:  20 01:29:27 -4666.363355c -6.85  -4.14c
iter:  21 01:30:20 -4666.362557c -7.41c -4.27c

Converged after 21 iterations.

Dipole moment: (1.195070, 7.741048, 1.101077) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +496.488779
Potential:     -528.146647
External:        +0.000000
XC:            -4633.735630
Entropy (-ST):   -0.701830
Local:           -0.618144
--------------------------
Free energy:   -4666.713472
Extrapolated:  -4666.362557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.85056    1.22723
  0   352      0.89257    1.02120
  0   353      0.98437    0.58819
  0   354      1.03618    0.39765

  1   351      0.52789    1.95123
  1   352      0.65257    1.84001
  1   353      0.73418    1.67133
  1   354      0.77430    1.54594


Fermi level: 0.89681

No gap

Forces in eV/Ang:
  0 Cu    0.06388    0.13602   -0.14432
  1 Cu   -0.05548   -0.00300   -0.02311
  2 Cu   -0.03841    0.00738   -0.10149
  3 Cu    0.00799    0.01273    0.02292
  4 Cu   -0.00947    0.10026    0.07363
  5 Cu   -0.04394    0.00977   -0.06906
  6 Cu   -0.00103    0.05188    0.05510
  7 Cu    0.02556    0.06145    0.00974
  8 Cu    0.01090   -0.01662   -0.03281
  9 Cu    0.06034   -0.08573    0.02577
 10 Cu   -0.00411    0.03793    0.04770
 11 Cu    0.05035   -0.00079    0.04568
 12 Cu   -0.00306    0.01198    0.04921
 13 Cu    0.08786    0.00684    0.01361
 14 Cu    0.02647   -0.02364   -0.04027
 15 Cu    0.03163    0.04067    0.07282
 16 Cu    0.04682   -0.06079   -0.06004
 17 Cu   -0.07216    0.04141   -0.13275
 18 Cu    0.00390   -0.06140    0.06170
 19 Cu    0.10189    0.00732    0.00332
 20 Cu   -0.02202   -0.05918    0.04663
 21 Cu    0.02834   -0.06530    0.07027
 22 Cu    0.05438    0.03202    0.02146
 23 Cu   -0.14992   -0.07521   -0.08285
 24 Cu    0.07651   -0.02721    0.02088
 25 Cu   -0.00704    0.07407   -0.12250
 26 Cu   -0.00735   -0.05652    0.02731
 27 Cu   -0.03094   -0.05855    0.01012
 28 Cu    0.00124    0.01207   -0.13959
 29 Cu    0.03058    0.00866    0.06330
 30 Cu   -0.02988    0.00529    0.10570
 31 Cu   -0.01237   -0.02170   -0.09591
 32 Cu   -0.13639   -0.00535    0.10695
 33 Cu   -0.02509    0.00642   -0.02590
 34 Cu    0.09567    0.10973    0.05966
 35 Cu   -0.01657    0.11350   -0.00771
 36 Cu    0.05272   -0.02550    0.10027
 37 Cu    0.01220    0.07091   -0.05893
 38 Cu   -0.04626    0.05552   -0.05262
 39 Cu   -0.05471    0.01912    0.01572
 40 Cu    0.01821    0.04455    0.02510
 41 Cu   -0.07408   -0.09097    0.03529
 42 Cu   -0.01817    0.00674   -0.06800
 43 Cu   -0.00594   -0.02659    0.02393
 44 Cu    0.02047   -0.18022    0.05686
 45 Cu   -0.14633    0.13818   -0.08397
 46 Cu    0.02903    0.08525   -0.01518
 47 Cu    0.14871    0.25829   -0.34593
 48 Cu    0.04313   -0.02983   -0.07045
 49 Cu   -0.00753   -0.03818    0.05135
 50 Cu    0.02480    0.03904    0.10994
 51 Cu   -0.02083   -0.07376   -0.11250
 52 Cu   -0.19916   -0.01734   -0.24015
 53 Cu    0.15041    0.01509   -0.33754
 54 Cl   -0.10492   -0.31818   -0.00108
 55 Cl   -0.04707   -0.09738    0.05189
 56 Cl    0.12506   -0.03275    0.22793
 57 Cl    0.03915   -0.22921    0.09832
 58 Cl    0.08803    0.05312    0.16864
 59 Cl   -0.01560   -0.18688    0.08542
 60 Cl    0.01993    0.08773    0.02747
 61 Cl   -0.02161   -0.13033   -0.05550
 62 Cl   -0.00653    0.17373    0.02378
 63 Cl   -0.06947    0.04365   -0.02927
 64 Cl    0.30391   -0.23590   -0.05341
 65 Cl    0.01853   -0.03221    0.00216
 66 Cl   -0.16249   -0.02891    0.20768
 67 Cl   -0.13857    0.22414    0.19440
 68 Cl    0.00105    0.15596   -0.07880
 69 Cl   -0.06476    0.07589    0.02803

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.978576   -0.027397   10.065814    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.265476    2.268111    9.990513    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.321246   -0.003355    9.990621    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.629090    2.260317    9.952522    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.928908    2.991860   12.132640    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.620085    0.749107   12.150680    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.572620    3.007321   12.158161    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.247361    0.753115   12.175277    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.522716    1.497195   14.340697    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.854133    3.771706   14.317294    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.904669    1.510427   14.312352    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.213765    3.765411   14.279595    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.850913   -0.000229   16.452333    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.173083    2.271037   16.474019    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.251571   -0.003393   16.465486    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.564889    2.273507   16.494997    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.864757    3.046850   18.663095    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.528874    0.785494   18.590954    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.475991    2.998917   18.617905    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.155585    0.752014   18.601062    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.328616    1.527942   20.791490    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.735171    3.766154   20.743329    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.721733    1.468950   20.701268    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.074303    3.832153   20.801237    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.578636    4.536139    9.997216    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.894885    4.582498   10.050932    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.268167    5.275856   12.157906    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.850804    5.263340   12.174396    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.156595    6.049350   14.330080    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514182    6.046255   14.306138    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.492065    4.528686   16.437907    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.880461    4.548776   16.465207    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.150687    5.271041   18.618940    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.765306    5.278205   18.582171    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.987208    6.030840   20.676832    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.378212    6.119746   20.637191    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.562738    0.010716   10.076751    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.874085    2.232085    9.984334    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.190128    3.006311   12.163098    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.872606    0.763512   12.143084    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130674    1.512789   14.346844    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.447330    3.769988   14.344803    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509141   -0.004829   16.531775    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817108    2.251136   16.508228    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.099552    3.040140   18.678571    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.743938    0.731405   18.703963    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.974699    1.513514   20.813937    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.376794    3.796617   20.943682    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.209412    4.556348   10.074153    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.476142    5.254823   12.164394    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.762463    6.054415   14.293769    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.140840    4.541664   16.500173    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.402406    5.236553   18.698700    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.571773    6.090567   20.746809    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.160050    2.798115   22.679056    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.069171    3.976378    8.156399    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.798937    3.810723   25.772563    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.355950    0.849630    4.234045    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.735129    6.501841    5.142415    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.008954    0.171128   25.305538    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.672566    4.994218   22.522723    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.682076    1.115757    6.312952    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.666961    5.435414    4.275812    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.308518   -0.662213   22.935525    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.770074    2.237072   22.604986    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.583311    3.541036    8.146277    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.001096    0.692539    8.127489    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.759967    6.420929   24.730961    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.743041    2.892863   27.263346    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.247901    2.964266    4.472269    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:31:44 -4677.765897  -1.42
iter:   2 01:32:37 -4726.252361  -1.13  -1.66
iter:   3 01:33:31 -4674.099926  -1.41  -1.34
iter:   4 01:34:24 -4667.782501  -2.33  -1.85
iter:   5 01:35:19 -4667.078674  -3.80  -2.10
iter:   6 01:36:13 -4666.791164  -3.52  -2.32
iter:   7 01:37:06 -4666.707777  -3.67  -2.41
iter:   8 01:38:01 -4666.726972c -3.04  -2.53
iter:   9 01:38:55 -4666.644304c -4.17  -2.68
iter:  10 01:39:49 -4666.606213c -4.30  -2.81
iter:  11 01:40:44 -4666.611318c -4.04  -2.81
iter:  12 01:41:37 -4666.620860c -4.40  -2.94
iter:  13 01:42:32 -4666.601116c -5.15  -3.04
iter:  14 01:43:25 -4666.605911c -5.45  -3.13
iter:  15 01:44:20 -4666.622573c -4.74  -3.25
iter:  16 01:45:13 -4666.602420c -4.92  -3.21
iter:  17 01:46:08 -4666.606142c -5.65  -3.37
iter:  18 01:47:02 -4666.601951c -6.13  -3.60
iter:  19 01:47:55 -4666.602480c -5.83  -3.73
iter:  20 01:48:49 -4666.603279c -6.41  -4.08c
iter:  21 01:49:43 -4666.603063c -7.20  -4.15c
iter:  22 01:50:37 -4666.603337c -7.08  -4.21c
iter:  23 01:51:31 -4666.602875c -7.21  -4.28c
iter:  24 01:52:25 -4666.603206c -7.56c -4.55c

Converged after 24 iterations.

Dipole moment: (0.103057, 11.987610, 1.256637) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +493.024141
Potential:     -525.482540
External:        +0.000000
XC:            -4633.149750
Entropy (-ST):   -0.699651
Local:           -0.645231
--------------------------
Free energy:   -4666.953032
Extrapolated:  -4666.603206

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.85424    1.25563
  0   352      0.90610    1.00209
  0   353      0.99404    0.58834
  0   354      1.05761    0.36161

  1   351      0.53517    1.95238
  1   352      0.66479    1.83627
  1   353      0.74752    1.66123
  1   354      0.79230    1.51616


Fermi level: 0.90652

No gap

Forces in eV/Ang:
  0 Cu    0.14000    0.03691    0.10951
  1 Cu    0.00756   -0.07757    0.03221
  2 Cu   -0.00213    0.01212    0.02873
  3 Cu    0.05305    0.03221    0.10310
  4 Cu   -0.02351    0.05483    0.01233
  5 Cu   -0.00690    0.01809    0.05442
  6 Cu   -0.05726   -0.03454   -0.03526
  7 Cu   -0.07093    0.04058   -0.05866
  8 Cu    0.03979    0.02279   -0.02124
  9 Cu   -0.04786    0.01249    0.06262
 10 Cu   -0.03315   -0.00675    0.01370
 11 Cu   -0.00949    0.02534    0.09881
 12 Cu    0.14166   -0.01289   -0.00693
 13 Cu    0.04185   -0.02035   -0.02472
 14 Cu   -0.01705   -0.00775    0.08048
 15 Cu    0.02191    0.03979   -0.01474
 16 Cu   -0.05767   -0.03379   -0.07550
 17 Cu   -0.09377   -0.09363    0.07219
 18 Cu   -0.01598    0.08874    0.07302
 19 Cu   -0.08254   -0.03551    0.02426
 20 Cu    0.10968   -0.08168    0.07508
 21 Cu   -0.02368    0.06045    0.05252
 22 Cu    0.08573    0.08695   -0.02769
 23 Cu    0.09561    0.05276    0.03011
 24 Cu   -0.02597    0.02224    0.00832
 25 Cu    0.03876   -0.00111    0.01629
 26 Cu   -0.08195    0.03152   -0.07646
 27 Cu    0.01777    0.10033   -0.07244
 28 Cu   -0.02379   -0.04064   -0.02365
 29 Cu    0.05211   -0.00274    0.02476
 30 Cu    0.01081   -0.04616    0.05202
 31 Cu    0.00685   -0.05374   -0.01250
 32 Cu   -0.07884    0.02280   -0.08742
 33 Cu   -0.01345   -0.02240   -0.05303
 34 Cu    0.09441    0.05397    0.11244
 35 Cu   -0.05006    0.10309   -0.18740
 36 Cu    0.04269    0.11874    0.04970
 37 Cu   -0.10854   -0.09915    0.12452
 38 Cu    0.00635   -0.07979    0.01042
 39 Cu    0.07519    0.00832   -0.03832
 40 Cu    0.06124   -0.01715   -0.11971
 41 Cu    0.05281    0.02946   -0.07311
 42 Cu   -0.06808   -0.01701   -0.12671
 43 Cu   -0.02857    0.05931   -0.04054
 44 Cu   -0.06731   -0.07196   -0.01367
 45 Cu    0.14554    0.18951   -0.15255
 46 Cu   -0.03729   -0.18070   -0.26602
 47 Cu   -0.09888    0.14259   -0.21605
 48 Cu    0.03422    0.12934    0.13123
 49 Cu    0.03811    0.02592    0.06564
 50 Cu   -0.05152   -0.05245   -0.00428
 51 Cu   -0.11264   -0.01986   -0.07210
 52 Cu   -0.07004    0.02862   -0.16826
 53 Cu    0.14826   -0.11693    0.04162
 54 Cl    0.02570   -0.09460    0.13659
 55 Cl   -0.01995   -0.07960    0.07228
 56 Cl   -0.13347   -0.24291    0.45726
 57 Cl    0.07373   -0.03927    0.12557
 58 Cl    0.14355    0.15237    0.24870
 59 Cl   -0.54423    0.09701    0.28708
 60 Cl    0.03003   -0.04186    0.13667
 61 Cl   -0.10097   -0.22565   -0.14348
 62 Cl    0.06901    0.30779    0.02481
 63 Cl   -0.09491   -0.02479   -0.11849
 64 Cl    0.22067   -0.09353   -0.16140
 65 Cl   -0.00294   -0.06305   -0.25179
 66 Cl   -0.20917   -0.02564    0.01186
 67 Cl    0.37122   -0.08818    0.02863
 68 Cl    0.22275    0.29850   -0.37035
 69 Cl   -0.18411   -0.26777    0.01341

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.989568   -0.010348   10.033678    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.263954    2.280946    9.974433    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.315375    0.001775    9.953546    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.631619    2.272432    9.946144    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.929159    3.000811   12.130735    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.619336    0.749225   12.128728    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.576388    3.013238   12.145307    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.242922    0.761491   12.157428    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.525052    1.496508   14.333652    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.860199    3.764208   14.314638    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.906304    1.511127   14.316052    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.224396    3.763945   14.279968    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.853819   -0.002546   16.460249    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.183723    2.270435   16.480986    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.256720   -0.008695   16.471256    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.571866    2.277388   16.515057    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.868225    3.037615   18.668643    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.522017    0.784707   18.609889    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.477135    2.994838   18.639222    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.152238    0.748318   18.611208    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.320314    1.519906   20.815425    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.729373    3.755505   20.773396    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.714763    1.487692   20.738033    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.063920    3.830672   20.822108    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.577821    4.542309    9.971215    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.900476    4.592766   10.023937    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.267176    5.275380   12.144109    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.849314    5.268708   12.148888    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.156613    6.050416   14.309713    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.524625    6.046118   14.304878    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.491515    4.523140   16.450435    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.884679    4.543414   16.454406    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.130260    5.269447   18.630955    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.750897    5.265622   18.587805    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.987081    6.038248   20.663645    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.362802    6.136554   20.627137    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.567970    0.019656   10.087380    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.870573    2.236852    9.968246    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.189876    3.007889   12.147286    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.878161    0.767046   12.138229    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.139471    1.514172   14.348799    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.447437    3.759213   14.346109    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504619   -0.005937   16.519415    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818179    2.248587   16.514976    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.093284    3.020507   18.700913    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.729317    0.752569   18.690208    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.961372    1.525649   20.833463    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.378654    3.832294   20.925067    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.216084    4.570129   10.066692    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.479036    5.248369   12.165737    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.769288    6.054847   14.299637    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.130385    4.530054   16.484486    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.370869    5.222293   18.645978    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.586003    6.093251   20.664422    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.260148    2.804773   22.709921    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.037140    3.940011    8.133957    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.817422    3.757065   25.942971    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.385919    0.840443    4.145155    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.750207    6.497619    5.103689    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.914234    0.100195   25.416328    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.749619    5.020827   22.553085    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.697542    1.106230    6.288459    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.690423    5.443678    4.177428    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.240954   -0.691575   22.823577    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.874500    2.192616   22.625607    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.536962    3.586750    8.115111    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.907569    0.671983    8.114777    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.806077    6.482867   24.899329    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.727101    2.941145   27.456775    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.213464    2.953506    4.369233    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:53:50 -4668.384333  -1.61
iter:   2 01:54:44 -4668.756344  -2.24  -1.99
iter:   3 01:55:38 -4667.618273  -3.31  -2.19
iter:   4 01:56:32 -4667.174746  -3.52  -2.33
iter:   5 01:57:27 -4667.634512  -2.88  -2.37
iter:   6 01:58:20 -4667.954348  -3.16  -2.12
iter:   7 01:59:15 -4667.039140  -3.59  -2.08
iter:   8 02:00:08 -4666.899423  -3.30  -2.35
iter:   9 02:01:04 -4666.807805c -4.23  -2.62
iter:  10 02:01:58 -4666.721328c -4.62  -2.72
iter:  11 02:02:52 -4666.697908c -4.67  -2.93
iter:  12 02:03:45 -4666.820366c -4.19  -2.90
iter:  13 02:04:40 -4666.723061c -5.05  -2.84
iter:  14 02:06:19 -4666.692374c -4.89  -3.24
iter:  15 02:07:17 -4666.727955c -5.39  -3.06
iter:  16 02:08:11 -4666.714492c -5.13  -3.21
iter:  17 02:09:06 -4666.704713c -5.84  -3.40
iter:  18 02:10:00 -4666.700861c -5.54  -3.86
iter:  19 02:10:54 -4666.703219c -6.23  -3.85
iter:  20 02:11:47 -4666.703070c -7.06  -4.12c
iter:  21 02:12:43 -4666.703573c -6.67  -4.22c
iter:  22 02:13:38 -4666.702051c -6.60  -4.28c
iter:  23 02:14:32 -4666.703835c -6.50  -4.04c
iter:  24 02:15:27 -4666.703208c -7.02  -4.36c
iter:  25 02:16:21 -4666.703346c -7.50c -4.80c

Converged after 25 iterations.

Dipole moment: (-0.812024, 15.309227, 1.314406) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +487.877316
Potential:     -521.689258
External:        +0.000000
XC:            -4631.888080
Entropy (-ST):   -0.704982
Local:           -0.650834
--------------------------
Free energy:   -4667.055837
Extrapolated:  -4666.703346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.86878    1.26948
  0   352      0.92947    0.97285
  0   353      1.01634    0.56867
  0   354      1.07673    0.35690

  1   351      0.55454    1.95151
  1   352      0.69715    1.81254
  1   353      0.77451    1.63373
  1   354      0.80060    1.54917


Fermi level: 0.92404

No gap

Forces in eV/Ang:
  0 Cu    0.08721    0.02739    0.09941
  1 Cu    0.01536   -0.10700    0.06361
  2 Cu    0.02071    0.03066    0.08568
  3 Cu    0.03856    0.02437    0.10782
  4 Cu   -0.01195    0.02265   -0.00998
  5 Cu    0.00862    0.01928    0.09728
  6 Cu   -0.06765   -0.03981   -0.02808
  7 Cu   -0.07087    0.03711   -0.02491
  8 Cu    0.04464    0.02397   -0.03286
  9 Cu   -0.08163    0.04893    0.01820
 10 Cu   -0.01812   -0.01511   -0.00540
 11 Cu   -0.02996    0.03619    0.07120
 12 Cu    0.13108   -0.00917   -0.02589
 13 Cu    0.01319   -0.03348   -0.02811
 14 Cu   -0.02146    0.01841    0.07683
 15 Cu   -0.00258   -0.00569   -0.06047
 16 Cu   -0.07705   -0.00272   -0.04560
 17 Cu   -0.05155   -0.08035    0.01302
 18 Cu   -0.06039    0.12203    0.06570
 19 Cu   -0.11542   -0.02186   -0.00368
 20 Cu    0.19474   -0.06774   -0.00318
 21 Cu   -0.03440    0.15331    0.03838
 22 Cu    0.06569    0.06890   -0.05175
 23 Cu    0.19240    0.06927    0.03473
 24 Cu    0.00531    0.03127    0.00987
 25 Cu   -0.00919   -0.00568    0.10705
 26 Cu   -0.07079    0.05622   -0.07608
 27 Cu    0.01436    0.09465   -0.01318
 28 Cu   -0.01815   -0.05236    0.01700
 29 Cu    0.02480   -0.01780   -0.00355
 30 Cu    0.00485   -0.03103    0.00981
 31 Cu   -0.00503   -0.04620    0.01534
 32 Cu   -0.03173   -0.01173   -0.20113
 33 Cu    0.00795   -0.00745   -0.04881
 34 Cu    0.02511    0.00631    0.14916
 35 Cu    0.05618   -0.10995    0.10699
 36 Cu    0.02014    0.10524    0.00191
 37 Cu   -0.06165   -0.03980    0.09709
 38 Cu    0.00272   -0.07740    0.04023
 39 Cu    0.07988   -0.00411   -0.02229
 40 Cu    0.04637   -0.04676   -0.12291
 41 Cu    0.07791    0.07304   -0.09884
 42 Cu   -0.05682   -0.02714   -0.12303
 43 Cu   -0.01930    0.05866   -0.08310
 44 Cu   -0.07280    0.02316   -0.05872
 45 Cu    0.17737    0.14780   -0.18732
 46 Cu    0.00595   -0.15247   -0.20292
 47 Cu   -0.14707    0.04682   -0.19290
 48 Cu   -0.00529    0.05350    0.02778
 49 Cu    0.05033    0.06499    0.03857
 50 Cu   -0.05273   -0.06169   -0.06006
 51 Cu   -0.10401    0.00419   -0.05883
 52 Cu    0.00011    0.07027   -0.07563
 53 Cu    0.14848   -0.14035    0.02852
 54 Cl   -0.00708   -0.16335    0.03138
 55 Cl   -0.01486   -0.08285    0.04916
 56 Cl   -0.10978   -0.16304    0.34922
 57 Cl    0.03348   -0.03018    0.12108
 58 Cl    0.17147    0.19222    0.28577
 59 Cl    0.74437   -0.17191   -0.06986
 60 Cl   -0.01427    0.06874   -0.08642
 61 Cl   -0.13162   -0.27043   -0.19086
 62 Cl    0.04449    0.18161    0.02634
 63 Cl   -0.13763   -0.04827    0.13714
 64 Cl    0.11084   -0.00718   -0.15154
 65 Cl    0.01612   -0.04712   -0.07643
 66 Cl   -0.17352   -0.02572    0.03485
 67 Cl   -0.90002    0.15868    0.37504
 68 Cl    0.18328    0.21042   -0.30230
 69 Cl   -0.11435   -0.14480    0.02362

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.008446    0.000886   10.028347    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.263417    2.276317    9.968057    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.318619    0.005430    9.944728    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.636557    2.281287    9.959829    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.926973    3.011323   12.136803    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.621872    0.749177   12.127713    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.570164    3.015554   12.136915    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.236121    0.773625   12.147255    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.530047    1.498639   14.323573    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.855936    3.761668   14.313493    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.906601    1.511465   14.323228    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.228979    3.766776   14.293856    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.869367   -0.002713   16.466707    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193467    2.267538   16.484835    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.257889   -0.007193   16.478584    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.573950    2.281652   16.519808    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.858502    3.031815   18.656434    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.512306    0.779993   18.611485    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.469763    3.004342   18.661692    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.146807    0.743008   18.620025    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.343003    1.498718   20.830100    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.728371    3.763147   20.798413    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.722738    1.508226   20.749526    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.067793    3.830957   20.822335    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.581564    4.547827    9.961482    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.900809    4.598753   10.018627    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.258637    5.277296   12.138350    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.846436    5.277224   12.131981    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.151538    6.047838   14.291957    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.533098    6.044174   14.311430    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.490629    4.518780   16.465070    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.882075    4.535771   16.444909    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.108353    5.266759   18.612653    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.749330    5.256284   18.588816    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.999262    6.049409   20.684057    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.361785    6.149386   20.609121    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.580280    0.030298   10.102095    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.863015    2.237003    9.971613    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.187714    3.002647   12.140550    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.889613    0.767263   12.140209    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.149595    1.511073   14.339763    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.450057    3.756398   14.337530    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.495410   -0.007326   16.498180    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814044    2.254923   16.508245    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.079925    3.005993   18.708381    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.735070    0.786602   18.652354    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.962572    1.519897   20.824757    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.353592    3.855143   20.890466    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.222219    4.581538   10.069291    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.482566    5.249252   12.175362    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.767194    6.052206   14.307039    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.112555    4.521565   16.462597    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.350993    5.228652   18.613022    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.612423    6.074029   20.649591    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.313754    2.779261   22.724055    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.009414    3.921133    8.127662    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.833148    3.723362   26.054672    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.409211    0.838038    4.103334    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.756866    6.497798    5.086691    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.913467    0.062756   25.482653    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.782250    5.037800   22.555600    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.700992    1.102830    6.269269    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.712394    5.472756    4.122264    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.194727   -0.715980   22.789293    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.933144    2.169633   22.616114    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.523579    3.591052    8.092628    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.839450    0.657834    8.118213    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.753512    6.532774   25.004206    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.734815    2.964720   27.535737    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.183199    2.914944    4.306286    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:17:47 -4667.972815  -1.96
iter:   2 02:18:41 -4669.951620  -2.30  -2.03
iter:   3 02:19:35 -4668.054599  -2.75  -2.11
iter:   4 02:20:28 -4667.776404  -3.18  -2.28
iter:   5 02:21:27 -4667.190869  -3.81  -2.36
iter:   6 02:22:20 -4669.196502  -3.09  -2.50
iter:   7 02:23:14 -4668.194415  -4.41  -1.98
iter:   8 02:24:09 -4668.013631  -5.41  -2.07
iter:   9 02:25:03 -4667.083670  -3.52  -2.09
iter:  10 02:25:57 -4666.994989  -3.70  -2.58
iter:  11 02:26:48 -4666.940413c -3.80  -2.62
iter:  12 02:27:42 -4666.850005c -4.00  -2.70
iter:  13 02:28:37 -4666.885255c -4.56  -2.63
iter:  14 02:29:30 -4666.966330c -4.89  -2.90
iter:  15 02:30:25 -4666.970655c -5.17  -2.79
iter:  16 02:31:18 -4666.847316c -4.92  -2.80
iter:  17 02:32:13 -4666.833495c -5.81  -3.22
iter:  18 02:33:07 -4666.847838c -5.64  -3.40
iter:  19 02:34:01 -4666.822495c -5.74  -3.24
iter:  20 02:34:55 -4666.819537c -6.39  -3.83
iter:  21 02:35:52 -4666.822972c -7.09  -3.84
iter:  22 02:36:48 -4666.821886c -7.39  -4.05c
iter:  23 02:37:43 -4666.821875c -6.69  -4.12c
iter:  24 02:38:37 -4666.821056c -7.37  -4.39c
iter:  25 02:39:33 -4666.822855c -7.50c -4.34c

Converged after 25 iterations.

Dipole moment: (-1.446431, 16.823126, 1.335699) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +492.642884
Potential:     -525.302072
External:        +0.000000
XC:            -4633.159963
Entropy (-ST):   -0.708348
Local:           -0.649530
--------------------------
Free energy:   -4667.177029
Extrapolated:  -4666.822855

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.89632    1.27624
  0   352      0.96323    0.94911
  0   353      1.04564    0.56749
  0   354      1.10625    0.35538

  1   351      0.58924    1.94874
  1   352      0.74053    1.78665
  1   353      0.80729    1.62231
  1   354      0.82313    1.57139


Fermi level: 0.95304

No gap

Forces in eV/Ang:
  0 Cu   -0.01785    0.02752    0.00806
  1 Cu    0.01472   -0.04320    0.05662
  2 Cu    0.02502    0.03209    0.10425
  3 Cu    0.01341    0.00431    0.07013
  4 Cu    0.00678   -0.01357   -0.01908
  5 Cu    0.02257    0.01557    0.10068
  6 Cu   -0.04416   -0.01464   -0.00006
  7 Cu   -0.03451    0.01544    0.02953
  8 Cu    0.02264    0.00875   -0.03295
  9 Cu   -0.06968    0.04820   -0.04008
 10 Cu    0.01316   -0.01457   -0.01877
 11 Cu   -0.03292    0.02547    0.00376
 12 Cu    0.04243   -0.01127   -0.04150
 13 Cu   -0.01518   -0.02983   -0.01339
 14 Cu   -0.01602    0.01900   -0.00086
 15 Cu   -0.02874   -0.04897   -0.09541
 16 Cu   -0.06761    0.02545    0.01561
 17 Cu    0.03068   -0.04358   -0.01890
 18 Cu   -0.08300    0.08482    0.03383
 19 Cu   -0.08634    0.01161   -0.00012
 20 Cu    0.22686   -0.01308   -0.10314
 21 Cu   -0.00804    0.09896   -0.01794
 22 Cu    0.00700    0.02189   -0.11315
 23 Cu    0.16220    0.04087    0.00126
 24 Cu    0.00230    0.01216   -0.01346
 25 Cu   -0.00266   -0.00940    0.13083
 26 Cu   -0.01287    0.05918   -0.04324
 27 Cu    0.00706    0.04212    0.05180
 28 Cu   -0.00300   -0.02998    0.04295
 29 Cu   -0.01608   -0.02263   -0.02156
 30 Cu   -0.01084    0.00722   -0.03608
 31 Cu   -0.02652   -0.01625    0.02341
 32 Cu    0.03248    0.00562   -0.12596
 33 Cu    0.02037    0.03407    0.00996
 34 Cu   -0.03724   -0.02246    0.08834
 35 Cu    0.12229   -0.22057    0.20261
 36 Cu   -0.01832    0.04978   -0.03800
 37 Cu    0.01033    0.04122    0.02581
 38 Cu   -0.01259   -0.01336    0.06221
 39 Cu    0.03401   -0.00254   -0.00271
 40 Cu    0.01058   -0.04353   -0.06367
 41 Cu    0.05100    0.07262   -0.07107
 42 Cu   -0.01550   -0.03114   -0.07523
 43 Cu   -0.00666    0.03499   -0.10664
 44 Cu   -0.03561    0.14874   -0.10170
 45 Cu    0.07460   -0.08956    0.02244
 46 Cu    0.02116   -0.05994   -0.12994
 47 Cu   -0.05926   -0.07486   -0.12649
 48 Cu   -0.05617   -0.03205   -0.09622
 49 Cu    0.01825    0.08033   -0.01436
 50 Cu   -0.01731   -0.03940   -0.08597
 51 Cu   -0.02955    0.02806   -0.00697
 52 Cu    0.04606    0.07542    0.02329
 53 Cu    0.09456   -0.02167   -0.18052
 54 Cl   -0.02478   -0.16576   -0.08928
 55 Cl    0.01600   -0.08832    0.05066
 56 Cl    0.28349    0.14825   -0.23984
 57 Cl   -0.04373   -0.06382    0.05602
 58 Cl    0.13731    0.13061    0.24207
 59 Cl   -0.29350    0.03026    0.17444
 60 Cl   -0.03201    0.12820   -0.08292
 61 Cl   -0.09356   -0.21118   -0.13656
 62 Cl   -0.03840   -0.13733    0.03447
 63 Cl   -0.17160   -0.04826    0.18779
 64 Cl    0.05731    0.04919   -0.02954
 65 Cl    0.02324   -0.00554    0.12733
 66 Cl   -0.09077   -0.03893    0.08043
 67 Cl    0.17696   -0.06764    0.13211
 68 Cl   -0.20473   -0.07571    0.22352
 69 Cl    0.02798    0.21794    0.06207

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.011173    0.008297   10.035053    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.264642    2.267967    9.984954    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.316569    0.012649    9.950118    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.639620    2.286473    9.973751    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.924310    3.017302   12.136498    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.618738    0.754102   12.136845    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.562818    3.014521   12.142560    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.225644    0.779436   12.152346    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.536331    1.498734   14.318964    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.846899    3.765796   14.316771    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.906221    1.510669   14.321302    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.226484    3.772570   14.299449    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.880753   -0.004327   16.459768    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198181    2.262667   16.479442    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.256138   -0.008607   16.481080    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.576030    2.277059   16.511124    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.854116    3.030307   18.652112    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.508540    0.767027   18.608743    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.459658    3.019758   18.670840    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.132285    0.743025   18.615292    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.371239    1.492931   20.821461    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.730885    3.786164   20.794434    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.721977    1.513079   20.730753    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.094306    3.835625   20.825017    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.589993    4.552802    9.971645    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.896888    4.604871   10.029464    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.253892    5.286628   12.127397    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.848285    5.286414   12.138077    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.152162    6.041143   14.292310    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.535097    6.041914   14.309575    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.487898    4.517248   16.467308    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.881898    4.529618   16.445032    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.102823    5.266774   18.599120    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.743382    5.260640   18.587427    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.002399    6.051004   20.695020    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.377750    6.129975   20.639091    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.578321    0.042611   10.099452    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.860549    2.242630    9.975206    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.183518    3.000786   12.145505    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.892967    0.769591   12.136767    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.154040    1.504669   14.328945    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.458792    3.764263   14.326560    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.491041   -0.014991   16.475785    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815138    2.256938   16.496476    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.074607    3.013419   18.695555    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.739750    0.792584   18.631192    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.971367    1.505632   20.790246    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.339672    3.858703   20.854740    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.221847    4.585365   10.061453    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.486328    5.259734   12.173852    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.766040    6.045627   14.296784    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.101137    4.519134   16.453385    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.341376    5.236044   18.587694    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.635922    6.068577   20.606020    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.309574    2.741871   22.700763    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.015126    3.886177    8.137625    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.867127    3.742974   26.056897    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.412470    0.812855    4.150956    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.769013    6.482914    5.138483    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.893365    0.045093   25.502902    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.785143    5.053096   22.563760    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.704619    1.085242    6.269644    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.697958    5.477550    4.153738    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.160898   -0.710183   22.778195    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.977468    2.149088   22.601186    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.524082    3.594481    8.093109    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.814262    0.650895    8.133804    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.749927    6.539737   25.050249    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.708572    2.980208   27.511220    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.170324    2.943452    4.346536    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:40:59 -4668.891226  -2.09
iter:   2 02:41:54 -4669.922819  -2.27  -2.14
iter:   3 02:42:48 -4667.225013  -2.91  -2.04
iter:   4 02:43:42 -4667.030621  -3.94  -2.30
iter:   5 02:44:37 -4666.978034c -3.89  -2.55
iter:   6 02:45:31 -4666.988187c -3.75  -2.76
iter:   7 02:46:24 -4666.929052c -4.50  -2.86
iter:   8 02:47:19 -4666.925450c -5.37  -3.18
iter:   9 02:48:12 -4666.924485c -4.87  -3.22
iter:  10 02:49:06 -4666.935230c -4.99  -3.10
iter:  11 02:50:01 -4666.919695c -5.64  -3.25
iter:  12 02:50:55 -4666.919743c -5.98  -3.44
iter:  13 02:51:48 -4666.920866c -6.58  -3.47
iter:  14 02:52:43 -4666.920441c -5.33  -3.55
iter:  15 02:53:37 -4666.921237c -6.33  -3.85
iter:  16 02:54:30 -4666.921537c -6.79  -4.06c
iter:  17 02:55:25 -4666.921493c -7.56c -4.23c

Converged after 17 iterations.

Dipole moment: (-3.349916, 16.831471, 1.343743) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +493.032822
Potential:     -525.567571
External:        +0.000000
XC:            -4633.365721
Entropy (-ST):   -0.708901
Local:           -0.666572
--------------------------
Free energy:   -4667.275944
Extrapolated:  -4666.921493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.88695    1.29526
  0   352      0.96082    0.93506
  0   353      1.03958    0.57088
  0   354      1.09717    0.36677

  1   351      0.58630    1.94759
  1   352      0.73704    1.78332
  1   353      0.80538    1.61204
  1   354      0.81994    1.56449


Fermi level: 0.94782

No gap

Forces in eV/Ang:
  0 Cu   -0.04523    0.00124   -0.00135
  1 Cu    0.00841    0.03391    0.00298
  2 Cu    0.01988    0.01279    0.09333
  3 Cu   -0.00046    0.00248    0.04814
  4 Cu    0.00964   -0.00963    0.01253
  5 Cu    0.03907    0.00502    0.06750
  6 Cu   -0.01561    0.02324    0.00439
  7 Cu    0.02234   -0.00853    0.03534
  8 Cu   -0.00747   -0.00143   -0.04434
  9 Cu   -0.02056    0.01262   -0.07799
 10 Cu    0.03536   -0.00193   -0.01222
 11 Cu   -0.01884   -0.00387   -0.03796
 12 Cu   -0.03524   -0.01492   -0.03267
 13 Cu   -0.01728   -0.01322    0.00842
 14 Cu   -0.00521    0.01748   -0.07489
 15 Cu   -0.04041   -0.04146   -0.08401
 16 Cu   -0.07101    0.05531    0.00746
 17 Cu    0.03066   -0.03503    0.01052
 18 Cu   -0.04095   -0.01194   -0.02952
 19 Cu    0.01174    0.01569    0.01127
 20 Cu    0.17432   -0.01972   -0.12680
 21 Cu    0.05075   -0.03608   -0.01017
 22 Cu    0.08288    0.04094   -0.02048
 23 Cu    0.00440   -0.02765   -0.00183
 24 Cu   -0.04973   -0.00119   -0.04153
 25 Cu    0.05546   -0.03359    0.02306
 26 Cu    0.03607    0.02210    0.01458
 27 Cu    0.00619   -0.01052    0.02588
 28 Cu   -0.00451    0.00764    0.00405
 29 Cu   -0.03609   -0.01391   -0.01063
 30 Cu   -0.01012    0.02286   -0.04201
 31 Cu   -0.04957   -0.00761   -0.01057
 32 Cu    0.10064    0.00933   -0.06484
 33 Cu    0.03636    0.04801    0.02974
 34 Cu    0.04216    0.02519    0.05469
 35 Cu    0.06093   -0.04181   -0.09635
 36 Cu   -0.01314   -0.00627   -0.02240
 37 Cu    0.03441    0.05367    0.01689
 38 Cu   -0.01691    0.05767    0.04236
 39 Cu   -0.01494    0.00620   -0.00065
 40 Cu   -0.00808   -0.00341   -0.01505
 41 Cu   -0.01581    0.01801   -0.03089
 42 Cu    0.02274    0.00512   -0.01258
 43 Cu   -0.02213    0.01531   -0.08207
 44 Cu   -0.04244    0.12181   -0.12847
 45 Cu   -0.02311   -0.06259   -0.01658
 46 Cu    0.02268    0.01214   -0.09119
 47 Cu    0.04456   -0.09783   -0.04597
 48 Cu   -0.04554   -0.01332   -0.03687
 49 Cu   -0.04570    0.05606   -0.04457
 50 Cu    0.01364    0.00350   -0.05121
 51 Cu    0.02302    0.00835   -0.00538
 52 Cu    0.04340    0.07655    0.06814
 53 Cu   -0.05204   -0.06290    0.17824
 54 Cl    0.01406   -0.09777   -0.15013
 55 Cl   -0.01876   -0.04189    0.14675
 56 Cl    0.11024    0.02083    0.00118
 57 Cl    0.01559    0.10885    0.11426
 58 Cl   -0.12695   -0.31822   -0.10322
 59 Cl   -0.17592    0.01640    0.13718
 60 Cl    0.03436    0.00810    0.15250
 61 Cl    0.16637    0.20991    0.20973
 62 Cl   -0.02463   -0.12162    0.05144
 63 Cl   -0.09788   -0.09064   -0.19564
 64 Cl   -0.04968    0.07062   -0.07422
 65 Cl    0.02152   -0.00990    0.10373
 66 Cl   -0.05952   -0.03037    0.04968
 67 Cl    0.09712   -0.04581    0.15227
 68 Cl   -0.07439    0.03953    0.01298
 69 Cl   -0.01504    0.03443    0.06751

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.008411    0.011820   10.049235    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.266199    2.264808   10.003493    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.315434    0.020185    9.964760    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.641975    2.294192    9.996842    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.920548    3.024656   12.140386    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.618960    0.759919   12.153497    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.552928    3.017256   12.149876    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.216588    0.786097   12.159723    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.541619    1.498591   14.308143    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.834967    3.769901   14.310205    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.910447    1.509910   14.319178    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.223066    3.778050   14.302738    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889345   -0.008385   16.448916    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203407    2.256083   16.474726    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.254942   -0.008630   16.473396    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.574005    2.267914   16.491758    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.840893    3.035104   18.642074    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.506799    0.748568   18.605465    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.445591    3.034284   18.676238    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.121800    0.743650   18.610299    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.425499    1.480176   20.792487    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.740430    3.805608   20.789628    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.736270    1.525481   20.709136    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.119728    3.834816   20.824329    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.590269    4.560743    9.982683    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.902212    4.606040   10.038274    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.251235    5.299265   12.119070    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.849801    5.295322   12.144349    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.151004    6.035880   14.288983    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.534298    6.038132   14.307844    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.484135    4.518966   16.467185    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.875369    4.522251   16.440120    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.106307    5.269363   18.576656    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.742678    5.269866   18.589640    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.016153    6.057559   20.716078    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.402432    6.107281   20.654850    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.576112    0.054596   10.094580    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.860197    2.251809    9.982416    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.175036    3.006651   12.153874    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.893961    0.773308   12.133233    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.158527    1.497970   14.315920    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.464173    3.772968   14.310847    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.488403   -0.022717   16.446116    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.813175    2.261243   16.473061    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.063558    3.032352   18.664619    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.742020    0.796718   18.598845    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.986195    1.493455   20.739354    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.334399    3.855152   20.800493    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.217957    4.592981   10.052990    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.482749    5.276622   12.166497    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.766254    6.039690   14.281561    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.089625    4.516147   16.438511    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.332965    5.253095   18.562325    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.658949    6.053146   20.586982    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.274912    2.681131   22.651486    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.028799    3.836155    8.170622    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.916018    3.779040   26.035166    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.409258    0.788389    4.263064    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.776863    6.433736    5.224154    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.865005    0.026199   25.512555    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.781825    5.066251   22.602565    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.720875    1.070759    6.306438    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.671723    5.483334    4.240411    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.121005   -0.702164   22.739033    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.022847    2.133828   22.565206    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.523843    3.595922    8.106277    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.803474    0.647680    8.159703    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.743057    6.532460   25.098474    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.680445    3.005214   27.412273    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.154753    2.979708    4.443153    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:56:48 -4670.457095  -1.83
iter:   2 02:57:43 -4671.093615  -2.03  -2.00
iter:   3 02:58:36 -4668.225849  -2.56  -1.97
iter:   4 02:59:31 -4667.169501  -3.93  -2.07
iter:   5 03:00:26 -4667.060821  -3.76  -2.52
iter:   6 03:01:18 -4667.071498c -3.79  -2.72
iter:   7 03:02:13 -4667.038603c -4.19  -2.82
iter:   8 03:03:02 -4667.005922c -4.75  -3.01
iter:   9 03:03:49 -4667.033816c -5.11  -3.03
iter:  10 03:04:36 -4667.003891c -5.15  -3.09
iter:  11 03:05:24 -4667.014828c -5.82  -3.29
iter:  12 03:06:17 -4667.002918c -5.21  -3.33
iter:  13 03:07:12 -4667.008117c -6.28  -3.54
iter:  14 03:08:05 -4667.008774c -7.02  -3.82
iter:  15 03:09:15 -4667.007288c -6.37  -3.88
iter:  16 03:10:15 -4667.008726c -6.24  -3.84
iter:  17 03:11:09 -4667.008524c -6.83  -4.23c
iter:  18 03:12:04 -4667.008077c -7.20  -4.25c
iter:  19 03:12:57 -4667.008492c -7.35  -4.38c
iter:  20 03:14:19 -4667.008300c -7.61c -4.42c

Converged after 20 iterations.

Dipole moment: (-6.078324, 16.713248, 1.375105) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +495.515581
Potential:     -527.522579
External:        +0.000000
XC:            -4634.006262
Entropy (-ST):   -0.706092
Local:           -0.641993
--------------------------
Free energy:   -4667.361346
Extrapolated:  -4667.008300

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.88993    1.30929
  0   352      0.97057    0.91676
  0   353      1.04364    0.57910
  0   354      1.09809    0.38244

  1   351      0.59986    1.94362
  1   352      0.73935    1.79047
  1   353      0.81339    1.60595
  1   354      0.83031    1.54963


Fermi level: 0.95388

No gap

Forces in eV/Ang:
  0 Cu   -0.04107   -0.00391    0.00051
  1 Cu    0.00554    0.03306    0.00240
  2 Cu    0.00894    0.01512    0.07165
  3 Cu   -0.01975   -0.00699    0.02521
  4 Cu    0.00673    0.00973    0.03345
  5 Cu    0.03392    0.01022    0.01950
  6 Cu    0.01528    0.04796   -0.01391
  7 Cu    0.07134   -0.01932    0.00480
  8 Cu   -0.02724   -0.00781   -0.02332
  9 Cu    0.03034   -0.01541   -0.06821
 10 Cu    0.03159    0.01438    0.01005
 11 Cu   -0.00742   -0.03498   -0.05019
 12 Cu   -0.08640   -0.00443   -0.00074
 13 Cu   -0.03608    0.01476    0.02118
 14 Cu   -0.00974    0.01167   -0.11808
 15 Cu   -0.03117   -0.02650   -0.03308
 16 Cu   -0.04645    0.05431   -0.02257
 17 Cu    0.02912    0.06504   -0.01139
 18 Cu    0.01327   -0.08566   -0.09380
 19 Cu    0.07605    0.03465   -0.00006
 20 Cu    0.03483    0.02272   -0.11509
 21 Cu    0.05480   -0.09573    0.04492
 22 Cu    0.08501   -0.02514    0.00823
 23 Cu   -0.08111   -0.04959   -0.02363
 24 Cu   -0.04053   -0.01333   -0.03844
 25 Cu    0.00058    0.00068    0.00651
 26 Cu    0.05613   -0.02341    0.07225
 27 Cu   -0.01087   -0.05360   -0.00666
 28 Cu   -0.00454    0.03180   -0.02073
 29 Cu   -0.03509    0.00382   -0.00086
 30 Cu   -0.00250    0.01137   -0.05099
 31 Cu   -0.04183    0.00316   -0.03451
 32 Cu    0.07741    0.00325    0.04597
 33 Cu    0.05826    0.03309    0.03659
 34 Cu    0.08214    0.04305    0.01173
 35 Cu    0.02810    0.05291   -0.15173
 36 Cu    0.00015   -0.06073   -0.01033
 37 Cu    0.03948    0.04393    0.02510
 38 Cu   -0.00406    0.08736    0.00301
 39 Cu   -0.04788    0.02901   -0.00986
 40 Cu   -0.03273    0.04277    0.02853
 41 Cu   -0.07108   -0.03209    0.02015
 42 Cu    0.04482    0.04287    0.05732
 43 Cu   -0.03658   -0.01112   -0.04347
 44 Cu   -0.03364    0.02609   -0.12862
 45 Cu   -0.07315   -0.07410   -0.00487
 46 Cu    0.06841   -0.01431   -0.17245
 47 Cu    0.09182   -0.12233    0.01971
 48 Cu    0.00851    0.00966    0.04504
 49 Cu   -0.05715    0.00223   -0.07169
 50 Cu    0.02276    0.03968   -0.00943
 51 Cu    0.06614    0.00661    0.00114
 52 Cu    0.07137    0.07381    0.11438
 53 Cu   -0.04983   -0.06457    0.07926
 54 Cl    0.09466    0.04738    0.01476
 55 Cl   -0.03977   -0.00496    0.02796
 56 Cl    0.16404    0.03461   -0.10110
 57 Cl    0.02716    0.20412    0.06864
 58 Cl   -0.11641   -0.26486   -0.09994
 59 Cl   -0.00746    0.02241    0.10591
 60 Cl    0.03518   -0.01267    0.01431
 61 Cl    0.14365    0.20774    0.19261
 62 Cl    0.00438   -0.11060    0.04036
 63 Cl   -0.16543   -0.13952   -0.11065
 64 Cl   -0.12128    0.09434    0.01572
 65 Cl    0.02131   -0.01847    0.02741
 66 Cl   -0.07593   -0.03229   -0.01350
 67 Cl   -0.11733   -0.01292    0.16883
 68 Cl   -0.08959    0.02393    0.06166
 69 Cl   -0.04964   -0.10059    0.05600

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.007707    0.019230   10.051119    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.266794    2.261652   10.010295    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.318509    0.029005    9.986568    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.643755    2.299138   10.021699    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.920026    3.032119   12.147219    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.626810    0.764697   12.169835    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.545764    3.025648   12.147770    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.217645    0.791228   12.161723    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.543149    1.498873   14.294096    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828198    3.771720   14.294788    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.917649    1.510907   14.320552    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.219784    3.778109   14.301537    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889087   -0.011865   16.443042    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203199    2.252294   16.475945    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.252276   -0.005294   16.455488    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.567467    2.258505   16.473427    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.820709    3.044280   18.632445    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.508342    0.745323   18.601741    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.433847    3.036354   18.676326    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.120542    0.749375   18.613344    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.477188    1.471678   20.765073    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.750871    3.807318   20.804140    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.759514    1.536561   20.699720    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.130412    3.828211   20.821644    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.586464    4.565047    9.974982    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.906098    4.607642   10.050354    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.255844    5.305518   12.118840    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.848753    5.297260   12.142097    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.148050    6.035086   14.281511    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.530799    6.034884   14.307522    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.480955    4.520203   16.462471    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.863815    4.515396   16.431432    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.114277    5.270429   18.558677    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.751773    5.278233   18.595520    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.036196    6.070586   20.739732    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.425825    6.096177   20.646506    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.576734    0.058436   10.095553    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.863066    2.266570    9.992938    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.169106    3.019625   12.160532    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.893454    0.779485   12.130352    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.160168    1.497833   14.306270    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.460560    3.776037   14.299157    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.489150   -0.022491   16.429015    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.805058    2.265880   16.447292    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.046687    3.049548   18.628393    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.738846    0.794528   18.575692    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.001869    1.479806   20.678132    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.336294    3.841598   20.756407    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.214674    4.598120   10.047794    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.474681    5.289406   12.155170    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.767760    6.038933   14.270435    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.086246    4.514901   16.424532    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.334737    5.277852   18.556782    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.676795    6.028624   20.568485    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.286564    2.637479   22.635867    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.021128    3.802005    8.189261    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.969691    3.784693   26.051007    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.406804    0.791675    4.317844    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.786149    6.399980    5.269434    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.829551    0.011621   25.563341    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.795558    5.085486   22.615900    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.735736    1.064601    6.329017    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.671300    5.481461    4.268803    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.058382   -0.731758   22.705879    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.050894    2.137369   22.551536    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.523420    3.590125    8.112929    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.759893    0.633746    8.169252    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.718852    6.530895   25.190200    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.655216    3.041940   27.405159    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.132405    2.985283    4.474755    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:15:43 -4670.453902  -1.94
iter:   2 03:16:37 -4670.945366  -2.05  -2.02
iter:   3 03:17:32 -4668.324580  -2.56  -1.99
iter:   4 03:18:23 -4667.219411  -4.00  -2.07
iter:   5 03:19:18 -4667.111455  -4.12  -2.54
iter:   6 03:20:11 -4667.189769c -3.63  -2.74
iter:   7 03:21:07 -4667.145566c -4.52  -2.77
iter:   8 03:22:11 -4667.092510c -4.85  -2.94
iter:   9 03:23:03 -4667.102217c -5.66  -3.23
iter:  10 03:23:58 -4667.086400c -4.79  -3.23
iter:  11 03:24:53 -4667.097938c -5.54  -3.21
iter:  12 03:25:46 -4667.090681c -5.95  -3.58
iter:  13 03:26:42 -4667.091330c -5.92  -3.69
iter:  14 03:27:37 -4667.094817c -5.99  -3.74
iter:  15 03:28:30 -4667.093997c -6.95  -3.97
iter:  16 03:29:25 -4667.093720c -6.31  -4.14c
iter:  17 03:30:20 -4667.093131c -7.09  -4.20c
iter:  18 03:31:16 -4667.093078c -7.49c -4.42c

Converged after 18 iterations.

Dipole moment: (-10.447084, 15.830652, 1.384656) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +495.647572
Potential:     -527.702727
External:        +0.000000
XC:            -4634.045767
Entropy (-ST):   -0.706370
Local:           -0.638971
--------------------------
Free energy:   -4667.446263
Extrapolated:  -4667.093078

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.89172    1.30262
  0   352      0.97230    0.90978
  0   353      1.04362    0.58047
  0   354      1.09406    0.39608

  1   351      0.60535    1.94072
  1   352      0.74051    1.78887
  1   353      0.81594    1.59882
  1   354      0.83015    1.55132


Fermi level: 0.95420

No gap

Forces in eV/Ang:
  0 Cu   -0.06174   -0.01412   -0.01531
  1 Cu    0.00560    0.02315    0.01946
  2 Cu   -0.01739    0.00227    0.04777
  3 Cu   -0.02218   -0.02017   -0.01052
  4 Cu    0.00358    0.01033    0.03588
  5 Cu    0.00919    0.01877   -0.02070
  6 Cu    0.02891    0.03547   -0.02353
  7 Cu    0.06199   -0.01951   -0.02288
  8 Cu   -0.03777   -0.01058    0.00336
  9 Cu    0.04091   -0.00946   -0.02015
 10 Cu    0.00869    0.01234    0.01385
 11 Cu   -0.00029   -0.03677   -0.03767
 12 Cu   -0.08038   -0.00207    0.02238
 13 Cu   -0.05388    0.03193    0.01061
 14 Cu   -0.01211   -0.01627   -0.07777
 15 Cu   -0.01345    0.00131    0.00572
 16 Cu    0.00800    0.03540   -0.05456
 17 Cu    0.04722    0.09115   -0.09000
 18 Cu    0.06305   -0.05723   -0.11203
 19 Cu    0.06112    0.02794   -0.03056
 20 Cu   -0.12625    0.07152   -0.01601
 21 Cu    0.07723   -0.11231    0.02238
 22 Cu    0.04954   -0.07851    0.02387
 23 Cu   -0.06752   -0.04649   -0.04337
 24 Cu   -0.02563    0.00182   -0.02123
 25 Cu   -0.02283    0.01550   -0.01746
 26 Cu    0.03118   -0.02570    0.08437
 27 Cu   -0.02186   -0.03430   -0.02975
 28 Cu    0.00193    0.03906   -0.01973
 29 Cu   -0.01193    0.02012   -0.00841
 30 Cu    0.01139    0.00687   -0.03481
 31 Cu   -0.00527    0.03061   -0.03041
 32 Cu    0.06638   -0.00407    0.06852
 33 Cu    0.04738    0.00779    0.01837
 34 Cu    0.08538   -0.01095    0.02002
 35 Cu    0.00323    0.06726   -0.11432
 36 Cu    0.00378   -0.05327   -0.03478
 37 Cu    0.02456   -0.00456    0.01997
 38 Cu    0.01512    0.04949   -0.02994
 39 Cu   -0.03752    0.03756   -0.00114
 40 Cu   -0.04144    0.05115    0.03089
 41 Cu   -0.06556   -0.03334    0.04214
 42 Cu    0.02151    0.04243    0.06909
 43 Cu   -0.03054   -0.02767    0.00067
 44 Cu   -0.01260   -0.02156   -0.08647
 45 Cu   -0.05292   -0.06179   -0.04834
 46 Cu    0.13991    0.09507    0.00102
 47 Cu    0.05851   -0.12413    0.10181
 48 Cu    0.03091    0.02939    0.05821
 49 Cu   -0.01924   -0.02770   -0.03237
 50 Cu   -0.00221    0.03766   -0.00168
 51 Cu    0.06742    0.03083    0.01591
 52 Cu    0.02944   -0.00094    0.04663
 53 Cu   -0.01056    0.00129    0.11953
 54 Cl    0.06738    0.04485   -0.11566
 55 Cl   -0.03998    0.02751   -0.04166
 56 Cl   -0.08703   -0.10479    0.13017
 57 Cl    0.02329    0.19554    0.05175
 58 Cl   -0.04937   -0.14235   -0.00925
 59 Cl    0.02711    0.01775    0.06811
 60 Cl    0.05939   -0.01219   -0.02328
 61 Cl    0.06149    0.08848    0.09775
 62 Cl    0.01324   -0.10824    0.04861
 63 Cl   -0.19857   -0.14948   -0.15228
 64 Cl   -0.09231    0.05500    0.01202
 65 Cl    0.00488   -0.00237   -0.02003
 66 Cl   -0.02538   -0.03351    0.00469
 67 Cl   -0.12286    0.00037    0.12855
 68 Cl    0.13175    0.15082   -0.18602
 69 Cl   -0.04811   -0.10529    0.06443

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.997045    0.026592   10.051649    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.269616    2.259829   10.025660    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.317378    0.039892   10.015410    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.642197    2.304719   10.047381    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.919093    3.041995   12.157280    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.635295    0.774459   12.185301    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.541680    3.039374   12.140599    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.224932    0.794677   12.158020    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.540307    1.498036   14.277168    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824693    3.773957   14.273798    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.926957    1.512345   14.322601    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.215902    3.773635   14.294423    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.879735   -0.017298   16.437625    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.194811    2.251543   16.476833    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.248315   -0.004701   16.426656    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.558846    2.246898   16.452532    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.800095    3.058796   18.615708    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.516867    0.751606   18.585536    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.427744    3.034752   18.661454    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.121996    0.758631   18.610255    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.519083    1.472001   20.728236    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.770774    3.797544   20.821389    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.790058    1.537182   20.692743    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.142174    3.817857   20.817191    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.577789    4.572932    9.962934    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.905643    4.612470   10.060189    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.262769    5.312012   12.125598    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.844072    5.298130   12.134853    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.145150    6.038840   14.270639    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.526313    6.033750   14.303408    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.479497    4.521772   16.450131    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.851481    4.511774   16.416859    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.133086    5.270296   18.544382    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.767102    5.287598   18.602366    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.067675    6.080329   20.768177    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.453951    6.084848   20.636325    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.576894    0.059032   10.084352    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.868577    2.282436   10.006573    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.164596    3.038834   12.162666    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.889933    0.792147   12.123923    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.157538    1.503327   14.296757    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.450291    3.776783   14.289240    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.491758   -0.018463   16.413217    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.792508    2.268020   16.415004    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.025593    3.068184   18.575468    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.734062    0.782662   18.541608    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.041216    1.479382   20.615057    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.346724    3.810435   20.716203    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.213838    4.612561   10.048871    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.467078    5.302317   12.139040    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.768365    6.041273   14.254521    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.089955    4.518899   16.409195    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.338722    5.302547   18.548235    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.702701    6.004550   20.546750    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.298545    2.593404   22.595935    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.012538    3.754632    8.203400    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.032975    3.792047   26.067564    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.397886    0.806963    4.405260    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.801171    6.343332    5.349380    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.778858   -0.013076   25.627933    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.822607    5.111719   22.638379    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.757891    1.053418    6.367735    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.669839    5.470253    4.325911    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.949371   -0.779904   22.638964    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.086601    2.146017   22.534824    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.513961    3.592093    8.118627    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.711641    0.614448    8.184212    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.684035    6.525808   25.322679    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.635399    3.097318   27.365794    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.099455    2.990474    4.541957    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:32:40 -4671.288516  -1.73
iter:   2 03:33:35 -4671.890904  -1.96  -1.97
iter:   3 03:34:31 -4668.268090  -2.54  -1.93
iter:   4 03:35:25 -4667.362300  -3.88  -2.08
iter:   5 03:36:38 -4667.248790  -3.77  -2.51
iter:   6 03:37:35 -4667.227188c -3.59  -2.69
iter:   7 03:38:29 -4667.227838c -4.04  -2.87
iter:   8 03:39:26 -4667.182637c -4.71  -2.95
iter:   9 03:40:21 -4667.185409c -5.35  -3.03
iter:  10 03:41:12 -4667.184102c -4.91  -3.12
iter:  11 03:42:08 -4667.194824c -5.42  -3.17
iter:  12 03:43:03 -4667.194659c -5.38  -3.41
iter:  13 03:43:56 -4667.188638c -5.63  -3.51
iter:  14 03:44:52 -4667.188248c -5.80  -3.70
iter:  15 03:45:48 -4667.188035c -6.45  -3.96
iter:  16 03:46:43 -4667.189230c -6.84  -3.90
iter:  17 03:47:39 -4667.188584c -7.18  -4.18c
iter:  18 03:48:47 -4667.188725c -7.33  -4.22c
iter:  19 03:49:43 -4667.189097c -7.21  -4.29c
iter:  20 03:50:38 -4667.189121c -7.86c -4.48c

Converged after 20 iterations.

Dipole moment: (-15.378404, 15.201550, 1.444094) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +497.116992
Potential:     -528.872255
External:        +0.000000
XC:            -4634.466074
Entropy (-ST):   -0.704434
Local:           -0.615566
--------------------------
Free energy:   -4667.541338
Extrapolated:  -4667.189121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.90409    1.29546
  0   352      0.98288    0.91083
  0   353      1.05401    0.58219
  0   354      1.10193    0.40547

  1   351      0.62387    1.93611
  1   352      0.74950    1.79228
  1   353      0.82840    1.59346
  1   354      0.84389    1.54100


Fermi level: 0.96500

No gap

Forces in eV/Ang:
  0 Cu   -0.03579   -0.01024   -0.01264
  1 Cu   -0.01715    0.00764    0.01095
  2 Cu   -0.04242   -0.02381    0.01756
  3 Cu   -0.00880   -0.01592   -0.05234
  4 Cu    0.00830    0.00201    0.01994
  5 Cu   -0.01374    0.01612   -0.04690
  6 Cu    0.02868    0.00798   -0.01052
  7 Cu    0.01644   -0.01353   -0.04474
  8 Cu   -0.03231    0.00383    0.03114
  9 Cu    0.02611    0.01069    0.04939
 10 Cu   -0.03585    0.00332    0.00567
 11 Cu    0.00959   -0.00799    0.00178
 12 Cu   -0.02349    0.00404    0.02814
 13 Cu   -0.04919    0.03986   -0.01607
 14 Cu   -0.01449   -0.04309    0.00573
 15 Cu    0.00227    0.05277    0.03181
 16 Cu    0.07893   -0.00674   -0.06242
 17 Cu    0.05024    0.05297   -0.13239
 18 Cu    0.09720   -0.00706   -0.09065
 19 Cu    0.03696   -0.00576   -0.04458
 20 Cu   -0.15899    0.07608    0.03006
 21 Cu    0.03588   -0.06176   -0.02685
 22 Cu    0.01840   -0.11478   -0.01217
 23 Cu   -0.02145   -0.01198   -0.09636
 24 Cu   -0.00894   -0.00183   -0.01725
 25 Cu    0.01020   -0.00762   -0.06628
 26 Cu   -0.01726   -0.02041    0.05073
 27 Cu   -0.01994    0.01672   -0.02984
 28 Cu    0.00257    0.02528   -0.01082
 29 Cu    0.01838    0.03016   -0.01623
 30 Cu    0.02414   -0.00655   -0.00429
 31 Cu    0.05282    0.05570   -0.00782
 32 Cu    0.03398   -0.00194    0.03900
 33 Cu    0.02724   -0.00923    0.00044
 34 Cu    0.05064   -0.08171    0.00193
 35 Cu   -0.01201    0.05283   -0.04092
 36 Cu   -0.00023   -0.00815   -0.03770
 37 Cu    0.00126   -0.02748   -0.01799
 38 Cu    0.03368   -0.01064   -0.04858
 39 Cu   -0.02149    0.02213    0.01997
 40 Cu   -0.03902    0.03465    0.00538
 41 Cu   -0.02161   -0.00925    0.04875
 42 Cu   -0.03835    0.03244    0.04369
 43 Cu   -0.01414   -0.02116    0.04107
 44 Cu    0.03650   -0.08600    0.01757
 45 Cu    0.02488    0.00102   -0.02247
 46 Cu    0.04755    0.04149    0.02026
 47 Cu    0.04530   -0.02051    0.09503
 48 Cu    0.00778   -0.01094   -0.00829
 49 Cu    0.02946   -0.03758    0.04641
 50 Cu   -0.03800    0.01786    0.00861
 51 Cu    0.02152    0.04393    0.00576
 52 Cu   -0.00655   -0.08688    0.00407
 53 Cu    0.05888    0.09566    0.09667
 54 Cl    0.04090    0.04890   -0.02233
 55 Cl   -0.07540    0.08742   -0.06404
 56 Cl   -0.15363   -0.11181    0.17242
 57 Cl   -0.00151    0.09675    0.03331
 58 Cl    0.06189    0.04933    0.13126
 59 Cl    0.08765    0.00759    0.07373
 60 Cl    0.05112   -0.00017   -0.12177
 61 Cl   -0.06327   -0.11842   -0.03405
 62 Cl    0.04662   -0.02499    0.05960
 63 Cl   -0.19213   -0.14657   -0.04414
 64 Cl   -0.06129    0.02186    0.07803
 65 Cl    0.01340    0.02095   -0.01128
 66 Cl    0.02266   -0.01109   -0.01040
 67 Cl   -0.12708    0.00879    0.13559
 68 Cl    0.18239    0.17656   -0.21359
 69 Cl   -0.04480   -0.10236    0.06647

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.986049    0.035571   10.043499    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.269290    2.260928   10.033585    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.310913    0.046193   10.035876    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.640291    2.310110   10.058446    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.920320    3.049476   12.165237    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.641866    0.783788   12.188935    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.543011    3.052326   12.129892    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.232048    0.795712   12.146034    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.534283    1.498591   14.264993    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.825291    3.777302   14.260175    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.930474    1.513041   14.324270    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.215220    3.769176   14.287512    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.869759   -0.021675   16.436781    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.182115    2.255423   16.476368    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.244334   -0.009367   16.405928    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.551917    2.244364   16.441273    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.793523    3.068486   18.599830    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.530747    0.762095   18.562410    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.433459    3.031987   18.642026    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.125786    0.764268   18.605928    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.535929    1.479569   20.700878    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.786847    3.780027   20.836364    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.815017    1.526223   20.692344    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.149869    3.809469   20.806929    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.567891    4.579442    9.943475    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.907856    4.614949   10.055063    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.266698    5.315053   12.132543    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.837834    5.302638   12.120983    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.142924    6.045026   14.258704    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.525680    6.036010   14.296437    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.481544    4.521101   16.438808    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.848958    4.515368   16.403417    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.152198    5.268623   18.535351    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.781569    5.291635   18.608659    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.095201    6.076750   20.786373    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.472780    6.082192   20.624684    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.577037    0.060743   10.069009    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.873438    2.294637   10.010870    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.166046    3.052824   12.156169    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.886422    0.804592   12.119866    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.151980    1.511322   14.289149    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440910    3.775888   14.286671    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.488128   -0.011195   16.404055    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.780965    2.268053   16.393295    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.012462    3.072305   18.541136    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.735210    0.774904   18.515561    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.071680    1.482215   20.571670    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.361824    3.787806   20.696115    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.212369    4.623791   10.045706    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.465254    5.308094   12.131872    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.765192    6.044962   14.242869    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.094258    4.526727   16.395324    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.339648    5.308805   18.538949    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.731440    5.998862   20.525115    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.334680    2.574488   22.573437    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.987260    3.722201    8.202254    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.083010    3.783603   26.116680    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.391807    0.829458    4.454167    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.819931    6.294872    5.413565    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.729918   -0.046966   25.714232    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.865821    5.139477   22.648154    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.775360    1.037125    6.393195    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.682183    5.457086    4.354364    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.824316   -0.843982   22.566097    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.123004    2.155246   22.538637    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.497139    3.607072    8.121238    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.659756    0.594711    8.192823    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.649845    6.532833   25.483570    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.626918    3.156603   27.372779    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.063696    2.981296    4.579897    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:52:04 -4668.989003  -1.89
iter:   2 03:52:59 -4669.297531  -2.32  -2.13
iter:   3 03:53:53 -4667.756413  -2.94  -2.11
iter:   4 03:54:49 -4667.335326  -4.27  -2.20
iter:   5 03:55:43 -4667.359616  -3.62  -2.58
iter:   6 03:56:39 -4667.325298c -3.76  -2.68
iter:   7 03:57:34 -4667.252454c -4.29  -2.82
iter:   8 03:58:29 -4667.257351c -5.03  -3.06
iter:   9 03:59:24 -4667.245600c -5.01  -3.10
iter:  10 04:00:18 -4667.262232c -5.44  -3.20
iter:  11 04:01:14 -4667.246590c -5.41  -3.22
iter:  12 04:02:09 -4667.246405c -5.50  -3.41
iter:  13 04:03:12 -4667.248942c -5.60  -3.32
iter:  14 04:04:06 -4667.247174c -6.20  -3.76
iter:  15 04:05:00 -4667.248376c -5.82  -3.69
iter:  16 04:05:54 -4667.249919c -6.31  -3.98
iter:  17 04:06:48 -4667.248434c -6.46  -4.04c
iter:  18 04:07:40 -4667.249371c -6.80  -4.04c
iter:  19 04:08:35 -4667.249068c -7.53c -4.45c

Converged after 19 iterations.

Dipole moment: (-19.126763, 15.517450, 1.491798) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +499.674829
Potential:     -530.964201
External:        +0.000000
XC:            -4635.004813
Entropy (-ST):   -0.703699
Local:           -0.603033
--------------------------
Free energy:   -4667.600918
Extrapolated:  -4667.249068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.91910    1.29371
  0   352      0.99669    0.91490
  0   353      1.06994    0.57680
  0   354      1.11386    0.41425

  1   351      0.64381    1.93274
  1   352      0.76544    1.78981
  1   353      0.84339    1.59229
  1   354      0.86085    1.53267


Fermi level: 0.97963

No gap

Forces in eV/Ang:
  0 Cu   -0.00642   -0.01908   -0.01196
  1 Cu   -0.02009   -0.00015   -0.00539
  2 Cu   -0.05609   -0.03882    0.01412
  3 Cu    0.00542   -0.01246   -0.07024
  4 Cu    0.01138   -0.00850   -0.01452
  5 Cu   -0.03343    0.01064   -0.04631
  6 Cu    0.01936   -0.01912    0.00883
  7 Cu   -0.02387   -0.00035   -0.03601
  8 Cu   -0.02217    0.02364    0.03570
  9 Cu    0.00153    0.02384    0.06536
 10 Cu   -0.06452   -0.00132   -0.01179
 11 Cu    0.01275    0.02702    0.02745
 12 Cu    0.02384    0.01633    0.00084
 13 Cu   -0.02331    0.02775   -0.03751
 14 Cu   -0.01122   -0.02407    0.05144
 15 Cu    0.00047    0.07579    0.01861
 16 Cu    0.11483   -0.04144   -0.02856
 17 Cu    0.03498   -0.01263   -0.09798
 18 Cu    0.08674    0.03007   -0.04764
 19 Cu    0.02889   -0.03973   -0.04225
 20 Cu   -0.13487    0.05496    0.03841
 21 Cu   -0.00836    0.00368   -0.06932
 22 Cu    0.01734   -0.07862   -0.02786
 23 Cu    0.02920   -0.00758   -0.12784
 24 Cu    0.00999   -0.00676   -0.00770
 25 Cu   -0.00625   -0.00699   -0.03015
 26 Cu   -0.05640   -0.00840   -0.00757
 27 Cu    0.00243    0.03904   -0.01089
 28 Cu   -0.00514    0.00776    0.00039
 29 Cu    0.02055    0.03085   -0.01474
 30 Cu    0.02904   -0.00648    0.01411
 31 Cu    0.06530    0.06224    0.01887
 32 Cu    0.01027    0.00605    0.00115
 33 Cu    0.00909   -0.01653   -0.01802
 34 Cu   -0.07621   -0.08991   -0.10102
 35 Cu   -0.00554    0.00950    0.00900
 36 Cu   -0.01186    0.01346   -0.01660
 37 Cu   -0.03013   -0.04499   -0.03953
 38 Cu    0.03036   -0.04090   -0.03419
 39 Cu   -0.01405   -0.00200    0.02290
 40 Cu   -0.02427    0.00216   -0.01258
 41 Cu    0.02654    0.01348    0.03068
 42 Cu   -0.06334    0.01315    0.01955
 43 Cu    0.01137   -0.01008    0.05615
 44 Cu    0.09399   -0.09011    0.08579
 45 Cu    0.06792    0.02851    0.01271
 46 Cu   -0.03907    0.02026    0.06849
 47 Cu    0.04960    0.04694    0.06071
 48 Cu    0.01059   -0.01294   -0.02552
 49 Cu    0.05457   -0.03009    0.03939
 50 Cu   -0.04378    0.00512    0.02137
 51 Cu   -0.01770    0.02924    0.01347
 52 Cu    0.00791   -0.11004   -0.00712
 53 Cu    0.05405    0.12922    0.11258
 54 Cl   -0.01323    0.00306    0.01092
 55 Cl   -0.06595    0.10231   -0.09822
 56 Cl   -0.08998   -0.05952    0.07166
 57 Cl   -0.02337   -0.02228   -0.00125
 58 Cl    0.07674    0.11767    0.13885
 59 Cl    0.07294    0.00774    0.04013
 60 Cl    0.03660    0.01534   -0.17381
 61 Cl   -0.09756   -0.15555   -0.05825
 62 Cl    0.05394   -0.00495    0.06746
 63 Cl   -0.09683   -0.13811    0.11112
 64 Cl   -0.07231    0.03039    0.03555
 65 Cl   -0.00324    0.02295   -0.03703
 66 Cl    0.07325    0.00006   -0.06581
 67 Cl   -0.12084    0.01896    0.04899
 68 Cl    0.11753    0.10426   -0.13166
 69 Cl   -0.01405   -0.00941    0.07067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.977874    0.030072   10.044582    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.266505    2.260991   10.032472    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.304392    0.038865   10.054389    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.637625    2.304729   10.050768    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.922612    3.046059   12.168094    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.641847    0.786445   12.187314    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.547831    3.053724   12.127935    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.237701    0.790802   12.140214    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.525356    1.501626   14.269324    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828001    3.781752   14.262729    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.923945    1.513221   14.323747    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.214469    3.768247   14.286123    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.862927   -0.019996   16.437553    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.169025    2.262986   16.471978    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.240322   -0.012290   16.400699    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.546697    2.253504   16.436818    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.805658    3.070587   18.588449    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.545257    0.771263   18.538442    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.451009    3.028868   18.617694    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.138518    0.763171   18.598427    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.516324    1.494114   20.690996    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.792574    3.764905   20.828340    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.828338    1.503994   20.683007    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.147333    3.803358   20.779016    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.561029    4.576124    9.940385    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.907383    4.609335   10.052857    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.263740    5.311209   12.144693    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.834816    5.303116   12.118986    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.140745    6.051396   14.259907    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.524260    6.041789   14.293481    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.487381    4.522409   16.431714    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.854727    4.528876   16.403164    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.168294    5.270083   18.536214    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.795750    5.292672   18.608585    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.097208    6.061439   20.781102    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.476654    6.087546   20.607786    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.575218    0.054678   10.059166    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.873135    2.288730   10.012147    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.171957    3.053397   12.151732    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.880283    0.807237   12.124523    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.142150    1.517413   14.289488    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.435926    3.776594   14.294260    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.482596   -0.003246   16.416305    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.776917    2.266700   16.394993    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.022644    3.065535   18.536397    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.745607    0.764782   18.520951    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.081582    1.486957   20.569509    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.378148    3.770980   20.716836    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.211432    4.621393   10.048565    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.467797    5.303225   12.134347    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.757138    6.049777   14.244213    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.102113    4.538180   16.400259    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.354894    5.299125   18.561694    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.735627    6.014578   20.573492    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.309714    2.585629   22.565914    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.981171    3.746657    8.191292    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.082681    3.795204   26.064061    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.375189    0.851059    4.491797    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.819375    6.284213    5.447510    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.735546   -0.023096   25.705706    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.856156    5.134986   22.619866    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.771861    1.035221    6.412903    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.686902    5.446632    4.403442    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.805141   -0.872567   22.592907    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.075300    2.186514   22.544718    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.506093    3.597146    8.126722    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.693805    0.597274    8.190871    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.630838    6.506772   25.461552    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.646379    3.156994   27.301598    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.065915    2.969276    4.630649    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:09:59 -4667.492836  -2.30
iter:   2 04:10:53 -4667.470113  -3.29  -2.51
iter:   3 04:11:48 -4667.554435c -3.64  -2.58
iter:   4 04:12:42 -4667.368374c -4.70  -2.53
iter:   5 04:13:36 -4667.305411c -4.11  -2.75
iter:   6 04:14:43 -4667.296222c -4.45  -3.07
iter:   7 04:15:36 -4667.303376c -4.65  -3.18
iter:   8 04:16:29 -4667.296296c -5.69  -3.30
iter:   9 04:17:22 -4667.295780c -6.10  -3.43
iter:  10 04:18:14 -4667.293192c -5.46  -3.53
iter:  11 04:19:23 -4667.298434c -6.21  -3.81
iter:  12 04:20:17 -4667.296128c -6.78  -3.68
iter:  13 04:21:13 -4667.293209c -6.52  -3.88
iter:  14 04:22:07 -4667.293880c -6.53  -3.97
iter:  15 04:23:02 -4667.295518c -6.81  -4.06c
iter:  16 04:23:57 -4667.294300c -6.98  -4.21c
iter:  17 04:24:52 -4667.294752c -7.52c -4.31c

Converged after 17 iterations.

Dipole moment: (-19.279187, 13.901161, 1.473934) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +501.052473
Potential:     -531.965364
External:        +0.000000
XC:            -4635.435370
Entropy (-ST):   -0.702883
Local:           -0.595051
--------------------------
Free energy:   -4667.646194
Extrapolated:  -4667.294752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92305    1.27982
  0   352      0.99432    0.93125
  0   353      1.06863    0.58599
  0   354      1.11556    0.41168

  1   351      0.63998    1.93576
  1   352      0.76540    1.79162
  1   353      0.84706    1.58328
  1   354      0.86395    1.52484


Fermi level: 0.98055

No gap

Forces in eV/Ang:
  0 Cu    0.03933   -0.01573    0.00614
  1 Cu   -0.01979    0.01298   -0.03831
  2 Cu    0.01112   -0.00765   -0.07873
  3 Cu    0.01187   -0.00952   -0.06645
  4 Cu    0.00645   -0.00912   -0.03646
  5 Cu   -0.04181    0.00084   -0.03215
  6 Cu    0.00188   -0.02517    0.01815
  7 Cu   -0.04925    0.01173   -0.02008
  8 Cu   -0.00802    0.02980    0.02416
  9 Cu   -0.01069    0.02121    0.04952
 10 Cu   -0.06237    0.00356   -0.02540
 11 Cu    0.00534    0.04891    0.03607
 12 Cu    0.05101    0.02299   -0.03146
 13 Cu    0.01439    0.00823   -0.04679
 14 Cu    0.00180    0.01137    0.05862
 15 Cu    0.00459    0.06518   -0.00184
 16 Cu    0.09186   -0.05389    0.02362
 17 Cu   -0.00934   -0.04085    0.01348
 18 Cu    0.05532    0.04176   -0.00081
 19 Cu    0.02470   -0.05568   -0.04042
 20 Cu   -0.07794   -0.00541    0.07164
 21 Cu   -0.02928    0.04839   -0.09440
 22 Cu   -0.01298   -0.01837   -0.04624
 23 Cu    0.06272    0.02191   -0.11065
 24 Cu    0.01964   -0.00795    0.00005
 25 Cu   -0.01776   -0.00182    0.00043
 26 Cu   -0.05573   -0.00192   -0.04827
 27 Cu    0.01586    0.03758    0.00155
 28 Cu   -0.00573   -0.00905    0.00087
 29 Cu    0.00681    0.01913   -0.00668
 30 Cu    0.01876    0.00238    0.02427
 31 Cu    0.04203    0.03869    0.02689
 32 Cu   -0.07268    0.03622    0.05891
 33 Cu    0.00660   -0.03527   -0.04818
 34 Cu   -0.02913   -0.05980   -0.06941
 35 Cu   -0.02796   -0.00218   -0.00733
 36 Cu   -0.01507    0.03072    0.01618
 37 Cu   -0.04402   -0.04270   -0.04092
 38 Cu    0.01185   -0.04601   -0.01021
 39 Cu   -0.00725   -0.01599    0.01185
 40 Cu   -0.00296   -0.01985   -0.02444
 41 Cu    0.05309    0.02830   -0.00555
 42 Cu   -0.05389   -0.00958   -0.00421
 43 Cu    0.02570    0.00198    0.04998
 44 Cu    0.11038   -0.05120    0.10743
 45 Cu    0.07581    0.01783    0.05548
 46 Cu   -0.07837   -0.03992    0.01651
 47 Cu    0.04645    0.09849   -0.00532
 48 Cu    0.00536   -0.01016   -0.02116
 49 Cu    0.04464   -0.01082    0.02308
 50 Cu   -0.03115   -0.00165    0.02884
 51 Cu   -0.03831    0.00398    0.02403
 52 Cu    0.02964   -0.07695   -0.01284
 53 Cu    0.06994    0.09030   -0.05543
 54 Cl   -0.02648   -0.03857    0.09743
 55 Cl   -0.03743    0.05263   -0.05403
 56 Cl    0.16577    0.05795   -0.12921
 57 Cl   -0.03187   -0.15485    0.00178
 58 Cl    0.06637    0.10251    0.13254
 59 Cl   -0.19630    0.03195    0.09444
 60 Cl    0.02386    0.01863   -0.08781
 61 Cl   -0.09394   -0.15476   -0.04330
 62 Cl    0.05139    0.03873    0.06151
 63 Cl   -0.09599   -0.08907    0.10387
 64 Cl    0.00022   -0.02310    0.00251
 65 Cl   -0.00838    0.01370   -0.05835
 66 Cl   -0.01644   -0.00314   -0.01198
 67 Cl    0.15323   -0.02250    0.05993
 68 Cl   -0.17205   -0.01186    0.13083
 69 Cl   -0.00107    0.06804    0.06202

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.975267    0.030815   10.033370    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.261954    2.267943   10.025444    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.296120    0.035653   10.046564    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.636875    2.303940   10.031949    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.925440    3.044819   12.163418    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.635343    0.790141   12.173456    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.554314    3.054373   12.125515    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.235368    0.789490   12.128690    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518089    1.506556   14.273258    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.831787    3.785928   14.268912    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.912341    1.514079   14.319256    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.217558    3.772509   14.285324    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.861359   -0.017197   16.435270    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.162685    2.269665   16.464247    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.239322   -0.015843   16.404116    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.546001    2.267636   16.439767    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.829366    3.063901   18.587126    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.554026    0.772921   18.527965    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.472367    3.028721   18.601694    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.149339    0.755228   18.587688    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.484649    1.506024   20.695525    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.793528    3.754789   20.818278    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.833122    1.488269   20.684609    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.152108    3.800600   20.756777    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.558423    4.575363    9.930339    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.904666    4.609479   10.040941    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.256489    5.308750   12.142391    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.834914    5.309226   12.111385    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.140108    6.055400   14.255842    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.526155    6.048660   14.286640    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.493798    4.521814   16.430114    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.866739    4.542127   16.403607    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.170380    5.273591   18.549514    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.800388    5.287039   18.604280    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.093248    6.042929   20.757671    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.472350    6.093393   20.600653    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.570535    0.056260   10.051413    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.868537    2.283219   10.000303    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.178115    3.051435   12.141827    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.874010    0.809801   12.125462    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.135790    1.520528   14.288381    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438689    3.777201   14.300488    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.472316    0.001258   16.422501    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.778412    2.262558   16.405103    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.042670    3.049274   18.550029    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.754848    0.763532   18.524574    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.078304    1.492427   20.577499    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.399841    3.777085   20.731438    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.214152    4.623835   10.045366    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.475762    5.296946   12.134971    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751230    6.053672   14.246366    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.102464    4.543756   16.403498    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.360301    5.276158   18.558525    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.747932    6.039672   20.569766    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.324930    2.597331   22.569746    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.963242    3.751759    8.169678    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.102503    3.788430   26.078282    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.371433    0.850816    4.500926    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.827394    6.267615    5.476742    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.713211   -0.038804   25.740507    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.881758    5.143905   22.605187    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.773413    1.021356    6.425476    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.698217    5.438145    4.423059    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.748951   -0.914198   22.574065    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.077012    2.191263   22.554942    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.492922    3.613714    8.115069    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.685856    0.590763    8.185730    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.623104    6.512457   25.528615    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.636962    3.183292   27.313095    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.053553    2.971228    4.654317    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:26:18 -4667.902596  -2.36
iter:   2 04:27:12 -4668.045783  -2.77  -2.35
iter:   3 04:28:07 -4667.556481  -3.32  -2.40
iter:   4 04:29:02 -4667.403974  -4.90  -2.56
iter:   5 04:29:56 -4667.348446c -3.86  -2.74
iter:   6 04:30:51 -4667.344484c -4.94  -2.72
iter:   7 04:31:45 -4667.341461c -4.90  -3.13
iter:   8 04:32:39 -4667.337893c -4.64  -3.24
iter:   9 04:33:34 -4667.347251c -5.49  -3.40
iter:  10 04:34:27 -4667.340640c -5.45  -3.41
iter:  11 04:35:23 -4667.351609c -5.05  -3.45
iter:  12 04:36:18 -4667.341395c -5.68  -3.32
iter:  13 04:37:12 -4667.338941c -5.92  -3.89
iter:  14 04:38:06 -4667.339013c -6.56  -4.04c
iter:  15 04:39:01 -4667.339193c -6.98  -4.12c
iter:  16 04:39:51 -4667.339526c -6.61  -4.24c
iter:  17 04:40:46 -4667.339820c -7.34  -4.45c
iter:  18 04:41:41 -4667.339596c -8.11c -4.57c

Converged after 18 iterations.

Dipole moment: (-20.692526, 14.270685, 1.477135) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +499.444683
Potential:     -530.704250
External:        +0.000000
XC:            -4635.114413
Entropy (-ST):   -0.702787
Local:           -0.614221
--------------------------
Free energy:   -4667.690989
Extrapolated:  -4667.339596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92134    1.29056
  0   352      0.99498    0.93111
  0   353      1.07053    0.58076
  0   354      1.11502    0.41553

  1   351      0.63666    1.93817
  1   352      0.76637    1.79098
  1   353      0.84818    1.58168
  1   354      0.86572    1.52070


Fermi level: 0.98118

No gap

Forces in eV/Ang:
  0 Cu    0.04406   -0.01666    0.01938
  1 Cu   -0.00708    0.01356   -0.05137
  2 Cu    0.02046   -0.00222   -0.05424
  3 Cu    0.00095   -0.00015   -0.04064
  4 Cu    0.00255   -0.01586   -0.04008
  5 Cu   -0.03231   -0.01553   -0.00823
  6 Cu   -0.01554   -0.01142    0.01360
  7 Cu   -0.04565    0.02160    0.01881
  8 Cu   -0.00046    0.02767   -0.00014
  9 Cu   -0.01404    0.00898    0.00071
 10 Cu   -0.02529    0.01333   -0.03676
 11 Cu   -0.00923    0.04815    0.01401
 12 Cu    0.03856    0.03012   -0.05993
 13 Cu    0.04084   -0.00993   -0.04128
 14 Cu    0.02039    0.05259    0.03101
 15 Cu    0.00670    0.02025   -0.02626
 16 Cu    0.04257   -0.05766    0.03620
 17 Cu   -0.01890   -0.05037    0.08357
 18 Cu    0.00410    0.02376    0.04003
 19 Cu    0.01335   -0.04199   -0.00838
 20 Cu    0.04471   -0.06273    0.02320
 21 Cu   -0.02410    0.06650   -0.07998
 22 Cu   -0.03134    0.04804   -0.05095
 23 Cu    0.06387    0.03508   -0.05595
 24 Cu    0.02093   -0.01451    0.00250
 25 Cu   -0.00537   -0.00928    0.01174
 26 Cu   -0.01447    0.01162   -0.06304
 27 Cu    0.01023    0.00650    0.01972
 28 Cu   -0.00610   -0.01371    0.00212
 29 Cu   -0.02260   -0.00285   -0.00096
 30 Cu   -0.00764    0.02728    0.02020
 31 Cu   -0.00440   -0.00044    0.03426
 32 Cu   -0.04119    0.00588   -0.04475
 33 Cu    0.00517   -0.03363   -0.06106
 34 Cu   -0.02922   -0.00082   -0.06253
 35 Cu   -0.00240   -0.02681    0.00198
 36 Cu   -0.01013    0.02883    0.03452
 37 Cu   -0.02707   -0.00099   -0.03465
 38 Cu   -0.01539   -0.02428    0.01712
 39 Cu    0.00538   -0.02965   -0.01179
 40 Cu    0.00788   -0.02231   -0.01855
 41 Cu    0.04481    0.03758   -0.04160
 42 Cu    0.00271   -0.02210   -0.02681
 43 Cu    0.03438    0.01790    0.00051
 44 Cu    0.08738    0.02874    0.05940
 45 Cu    0.03596    0.00880    0.06271
 46 Cu   -0.06425   -0.03771    0.02876
 47 Cu    0.02214    0.06560   -0.02184
 48 Cu   -0.02643   -0.03695   -0.03753
 49 Cu    0.00208    0.01755    0.00342
 50 Cu   -0.00703    0.00558    0.02416
 51 Cu   -0.02700   -0.02650    0.01778
 52 Cu    0.06380   -0.00227    0.00776
 53 Cu   -0.05074    0.01636    0.05948
 54 Cl   -0.05025   -0.09996    0.07170
 55 Cl   -0.02302    0.04261    0.00865
 56 Cl    0.07663    0.02291   -0.06395
 57 Cl   -0.02231   -0.16481    0.01301
 58 Cl    0.00850    0.00589    0.06161
 59 Cl   -0.06995   -0.00046    0.04501
 60 Cl    0.00647    0.02019   -0.05246
 61 Cl   -0.03236   -0.04553    0.02791
 62 Cl    0.05224    0.05847    0.06181
 63 Cl    0.01144   -0.04905    0.04679
 64 Cl   -0.00680   -0.00512   -0.04784
 65 Cl   -0.01283    0.00003    0.00453
 66 Cl   -0.01756    0.01016   -0.03723
 67 Cl    0.03278    0.00892    0.03414
 68 Cl   -0.04927    0.03280    0.02809
 69 Cl   -0.00075    0.06412    0.05577

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.976943    0.027685   10.034868    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.257118    2.272783   10.019904    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.292040    0.032864   10.042383    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.635679    2.302623   10.019916    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.926096    3.043646   12.158822    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.625626    0.792153   12.166965    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.554500    3.053896   12.129141    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.227672    0.792245   12.126111    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512488    1.513172   14.275933    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.830944    3.790527   14.273935    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.901152    1.517083   14.311944    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.217333    3.782226   14.288276    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.865388   -0.011384   16.424828    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.163398    2.273305   16.451832    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.240242   -0.012043   16.406492    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.546005    2.279176   16.433467    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.850236    3.053616   18.581567    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.559168    0.767078   18.523662    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.488551    3.033522   18.590742    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.161110    0.745094   18.574775    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.476380    1.505505   20.693451    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.796975    3.757711   20.798458    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.838333    1.481587   20.668518    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.166084    3.800570   20.725920    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.559185    4.573092    9.932098    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.902258    4.607613   10.036627    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.248465    5.309761   12.137395    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.835428    5.314101   12.112173    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.138114    6.056473   14.252589    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.523883    6.053316   14.282581    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.496988    4.526272   16.431911    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.873341    4.551556   16.406831    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.168332    5.278312   18.550507    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.807270    5.281875   18.594380    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.094720    6.030573   20.740090    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.476099    6.091953   20.594828    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.565613    0.060047   10.049545    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.861520    2.278585    9.992293    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.178202    3.048840   12.138822    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.867733    0.808926   12.126088    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130921    1.520131   14.284169    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.444540    3.783521   14.298195    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.465465    0.001312   16.419983    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.782774    2.261856   16.408364    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.067209    3.043166   18.556445    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.765193    0.762755   18.525262    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.077845    1.489436   20.570632    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.417186    3.783088   20.729304    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.213154    4.621193   10.040122    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.479191    5.296725   12.134553    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745086    6.057291   14.248858    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.098928    4.544994   16.405709    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.373577    5.264770   18.557355    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.754996    6.056409   20.586730    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.292276    2.578777   22.560596    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.960892    3.754253    8.164349    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.134739    3.811074   26.029433    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.362822    0.833723    4.573906    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.831105    6.238346    5.547395    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.697263   -0.039166   25.739846    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.878871    5.148007   22.590477    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.774871    1.007427    6.461345    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.693235    5.439420    4.507429    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.718454   -0.936930   22.576420    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.067029    2.197319   22.543144    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.491835    3.614760    8.112694    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.701666    0.591140    8.189960    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.611073    6.499911   25.544340    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.626385    3.202264   27.228609    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.045706    2.988364    4.741472    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:43:04 -4667.587802  -2.37
iter:   2 04:43:58 -4667.796917  -3.26  -2.55
iter:   3 04:45:15 -4667.460342c -4.36  -2.28
iter:   4 04:46:28 -4667.536409c -3.76  -2.72
iter:   5 04:47:22 -4667.441057c -3.85  -2.61
iter:   6 04:48:16 -4667.384768c -4.65  -2.89
iter:   7 04:49:11 -4667.382461c -5.35  -3.22
iter:   8 04:50:05 -4667.373031c -5.15  -3.30
iter:   9 04:50:59 -4667.386588c -5.31  -3.43
iter:  10 04:51:52 -4667.374911c -5.92  -3.40
iter:  11 04:52:46 -4667.373897c -5.61  -3.57
iter:  12 04:53:40 -4667.374107c -5.81  -3.71
iter:  13 04:54:34 -4667.376935c -6.42  -3.67
iter:  14 04:55:28 -4667.376485c -7.25  -4.11c
iter:  15 04:56:22 -4667.376307c -6.98  -4.17c
iter:  16 04:57:17 -4667.376852c -6.62  -4.22c
iter:  17 04:58:10 -4667.376998c -7.72c -4.61c

Converged after 17 iterations.

Dipole moment: (-22.784119, 12.963149, 1.456381) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +499.322461
Potential:     -530.583833
External:        +0.000000
XC:            -4635.159332
Entropy (-ST):   -0.698881
Local:           -0.606853
--------------------------
Free energy:   -4667.726439
Extrapolated:  -4667.376998

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.91717    1.30290
  0   352      0.99502    0.92363
  0   353      1.06825    0.58415
  0   354      1.11179    0.42139

  1   351      0.63303    1.93946
  1   352      0.76020    1.79963
  1   353      0.84625    1.58322
  1   354      0.86820    1.50620


Fermi level: 0.97972

No gap

Forces in eV/Ang:
  0 Cu    0.03907   -0.01232    0.02790
  1 Cu    0.00434   -0.00019   -0.03968
  2 Cu    0.02442    0.00563   -0.05802
  3 Cu   -0.01286    0.00298   -0.02343
  4 Cu   -0.00922   -0.00818   -0.03580
  5 Cu   -0.01359   -0.02379   -0.00980
  6 Cu   -0.02014    0.00261   -0.00492
  7 Cu   -0.01824    0.01790    0.03045
  8 Cu   -0.00026    0.01223   -0.01526
  9 Cu   -0.00082   -0.00483   -0.02243
 10 Cu    0.01217    0.02050   -0.03601
 11 Cu   -0.01734    0.02732   -0.01536
 12 Cu    0.00532    0.02785   -0.04034
 13 Cu    0.04839   -0.00991   -0.01390
 14 Cu    0.02938    0.05829    0.00161
 15 Cu    0.02327   -0.01850   -0.00955
 16 Cu    0.00687   -0.04679    0.01024
 17 Cu    0.00647   -0.03503    0.05448
 18 Cu   -0.00984   -0.02674    0.03298
 19 Cu    0.00898   -0.01370    0.00777
 20 Cu    0.07703   -0.05815    0.00035
 21 Cu    0.00083    0.03063   -0.04756
 22 Cu   -0.04066    0.06441   -0.03162
 23 Cu    0.02477    0.04015    0.00691
 24 Cu    0.01022   -0.00957    0.00316
 25 Cu   -0.00976    0.00304    0.00726
 26 Cu    0.02248    0.00697   -0.04161
 27 Cu   -0.00104   -0.02301    0.01388
 28 Cu   -0.00515   -0.00049    0.00323
 29 Cu   -0.03422   -0.01136    0.00078
 30 Cu   -0.02213    0.03433   -0.00056
 31 Cu   -0.03268   -0.02891    0.01861
 32 Cu   -0.01518   -0.00207   -0.04289
 33 Cu    0.00624   -0.01311   -0.05465
 34 Cu   -0.01499    0.04337   -0.05150
 35 Cu   -0.00841   -0.00349   -0.04363
 36 Cu    0.00073    0.00340    0.03573
 37 Cu   -0.00561    0.01131   -0.01186
 38 Cu   -0.02304    0.00020    0.01231
 39 Cu    0.00237   -0.02173   -0.02850
 40 Cu    0.00671    0.00220   -0.00083
 41 Cu    0.00734    0.02580   -0.03459
 42 Cu    0.05659   -0.01787   -0.01670
 43 Cu    0.02519    0.02235   -0.00652
 44 Cu    0.04271    0.05341    0.01220
 45 Cu   -0.00844   -0.00158    0.05405
 46 Cu   -0.03237   -0.01893    0.04111
 47 Cu   -0.00798    0.01445    0.01830
 48 Cu   -0.01793   -0.02722   -0.00097
 49 Cu   -0.03679    0.01887   -0.02129
 50 Cu    0.01382    0.01889    0.01790
 51 Cu    0.00992   -0.02545    0.00770
 52 Cu    0.06704    0.03984    0.02065
 53 Cu   -0.08787   -0.05488    0.04475
 54 Cl   -0.02390   -0.06931    0.09011
 55 Cl   -0.01901    0.04667    0.01978
 56 Cl   -0.07148   -0.04063    0.06517
 57 Cl    0.00114   -0.08103    0.00709
 58 Cl   -0.03132   -0.05953    0.00469
 59 Cl   -0.00535   -0.01269    0.03146
 60 Cl    0.00097   -0.00206    0.01523
 61 Cl    0.00031    0.03807    0.07242
 62 Cl    0.06614    0.07927    0.04939
 63 Cl    0.05028   -0.04781    0.00504
 64 Cl   -0.00556   -0.00099   -0.04513
 65 Cl   -0.01834   -0.01877   -0.00456
 66 Cl   -0.04563    0.01831   -0.05131
 67 Cl   -0.03501    0.03031    0.02761
 68 Cl    0.08399    0.07651   -0.06761
 69 Cl   -0.03280   -0.04407    0.03794

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.982728    0.026654   10.036037    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.253911    2.274245   10.009974    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.293267    0.032263   10.031086    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.633664    2.302291   10.007650    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.925863    3.042015   12.150302    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.618231    0.790319   12.160561    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.551685    3.053742   12.128289    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.221047    0.796640   12.126129    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509214    1.519496   14.274076    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.830274    3.793221   14.273333    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894948    1.521442   14.302532    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.215051    3.792056   14.288285    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.869675   -0.003831   16.414435    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.169539    2.274339   16.442477    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.244807   -0.001774   16.409691    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.548902    2.285061   16.429461    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.864415    3.040355   18.579947    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.564111    0.759690   18.526548    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.497319    3.033358   18.588475    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.169566    0.735754   18.567827    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.479873    1.496917   20.693380    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.798845    3.761877   20.781336    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.836855    1.485822   20.657375    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.180034    3.807438   20.707820    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.560619    4.570858    9.929390    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.898447    4.606713   10.033894    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.244905    5.310570   12.127778    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.835077    5.315260   12.112585    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.135759    6.057071   14.249695    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518338    6.054819   14.279727    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.496651    4.532564   16.432115    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.873760    4.553498   16.410950    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.164806    5.280332   18.544680    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.812753    5.276014   18.580676    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.092618    6.027234   20.721780    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.475750    6.090069   20.585578    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.563769    0.063150   10.051538    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.856062    2.276946    9.985399    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.176358    3.046021   12.137151    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.864982    0.805196   12.122550    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129120    1.520128   14.279735    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.449732    3.790700   14.291799    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.467461    0.000164   16.416520    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.788147    2.265333   16.409302    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.088275    3.044048   18.564876    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.773530    0.763181   18.532130    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.071826    1.486434   20.577790    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.424720    3.789553   20.732220    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.210412    4.616538   10.037811    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.478151    5.299126   12.132447    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742328    6.062148   14.253172    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.097805    4.542841   16.406929    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.391186    5.262244   18.558593    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.751645    6.059932   20.598998    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.273657    2.562755   22.569292    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.954707    3.761493    8.160143    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.152319    3.820020   26.005925    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.361222    0.819883    4.614528    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.833537    6.216108    5.596023    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.680183   -0.044506   25.748928    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.879260    5.153063   22.584915    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.772865    0.998305    6.489534    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.698783    5.446219    4.564052    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.699276   -0.960867   22.579375    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.062517    2.203150   22.530737    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.484204    3.617244    8.108277    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.702538    0.591567    8.188478    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.599212    6.498363   25.566399    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.628325    3.218139   27.181882    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.033704    2.989275    4.797430    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:59:34 -4667.741293  -2.62
iter:   2 05:00:27 -4669.245297  -2.68  -2.28
iter:   3 05:01:21 -4668.108794  -2.96  -2.26
iter:   4 05:02:20 -4667.819962  -3.68  -2.41
iter:   5 05:03:14 -4667.608136  -4.39  -2.63
iter:   6 05:04:07 -4667.431097  -3.94  -2.71
iter:   7 05:04:57 -4667.399914c -5.23  -2.63
iter:   8 05:05:48 -4667.418802c -4.50  -3.06
iter:   9 05:06:41 -4667.394352c -5.21  -3.24
iter:  10 05:07:34 -4667.404266c -5.07  -3.25
iter:  11 05:08:49 -4667.406927c -5.73  -3.59
iter:  12 05:09:55 -4667.402229c -5.79  -3.53
iter:  13 05:11:19 -4667.402443c -5.82  -3.75
iter:  14 05:12:34 -4667.402392c -6.52  -4.00c
iter:  15 05:13:27 -4667.402417c -6.57  -4.14c
iter:  16 05:14:20 -4667.402792c -6.87  -4.26c
iter:  17 05:15:12 -4667.402067c -7.43c -4.31c

Converged after 17 iterations.

Dipole moment: (-24.159931, 11.863755, 1.417013) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +499.703946
Potential:     -530.888757
External:        +0.000000
XC:            -4635.264568
Entropy (-ST):   -0.699423
Local:           -0.602976
--------------------------
Free energy:   -4667.751779
Extrapolated:  -4667.402067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.91676    1.30974
  0   352      0.99640    0.92223
  0   353      1.06792    0.59007
  0   354      1.10928    0.43352

  1   351      0.63306    1.94008
  1   352      0.76272    1.79706
  1   353      0.84629    1.58670
  1   354      0.87004    1.50342


Fermi level: 0.98081

No gap

Forces in eV/Ang:
  0 Cu    0.00160   -0.01136    0.01283
  1 Cu    0.01269   -0.00139   -0.01634
  2 Cu    0.00553    0.00100   -0.03269
  3 Cu   -0.01797    0.00118    0.00502
  4 Cu   -0.02629    0.00659   -0.02439
  5 Cu    0.00448   -0.01559   -0.01469
  6 Cu   -0.01159    0.00670   -0.01761
  7 Cu    0.00841    0.00505    0.02167
  8 Cu    0.00756   -0.00373   -0.01655
  9 Cu    0.00318   -0.01114   -0.02410
 10 Cu    0.03092    0.01990   -0.01945
 11 Cu   -0.01517   -0.00488   -0.03852
 12 Cu   -0.00880    0.01009   -0.01432
 13 Cu    0.03840   -0.00523    0.00909
 14 Cu    0.01511    0.02653   -0.01867
 15 Cu    0.03098   -0.03806   -0.00002
 16 Cu   -0.01900   -0.00419   -0.01263
 17 Cu    0.00609    0.00244    0.01093
 18 Cu   -0.00841   -0.05041    0.00353
 19 Cu    0.00348    0.01804    0.00727
 20 Cu    0.03764   -0.00773    0.00442
 21 Cu    0.01928    0.00603    0.01211
 22 Cu   -0.02520    0.04669    0.00300
 23 Cu   -0.02451    0.00341    0.05956
 24 Cu    0.00141    0.00115    0.00719
 25 Cu   -0.00811    0.01766    0.00781
 26 Cu    0.03098    0.00363   -0.01111
 27 Cu   -0.00943   -0.03568    0.00472
 28 Cu   -0.00090    0.01268    0.00795
 29 Cu   -0.01791   -0.00474   -0.00442
 30 Cu   -0.02139    0.02225   -0.02249
 31 Cu   -0.02545   -0.03371   -0.01225
 32 Cu    0.01410   -0.00916   -0.01300
 33 Cu    0.00368    0.01055   -0.03241
 34 Cu   -0.01060    0.05981   -0.01166
 35 Cu    0.00270    0.00414   -0.01756
 36 Cu    0.00418   -0.01839    0.02570
 37 Cu    0.01338    0.01182    0.01192
 38 Cu   -0.02006    0.01332   -0.00176
 39 Cu    0.00239    0.00019   -0.02735
 40 Cu    0.00499    0.02674    0.01145
 41 Cu   -0.02706    0.00431   -0.01408
 42 Cu    0.07254   -0.00438    0.00263
 43 Cu    0.01285    0.01349    0.00414
 44 Cu   -0.00251    0.03116   -0.02201
 45 Cu   -0.02787    0.00409    0.01568
 46 Cu    0.02185    0.00863    0.03946
 47 Cu   -0.02688   -0.03254    0.06040
 48 Cu   -0.01008   -0.01285    0.01463
 49 Cu   -0.04666    0.00528   -0.02301
 50 Cu    0.02209    0.01859   -0.00887
 51 Cu    0.03302   -0.00333   -0.00720
 52 Cu    0.01559    0.03695    0.00590
 53 Cu   -0.06063   -0.07918    0.02790
 54 Cl   -0.00718   -0.04575    0.05171
 55 Cl   -0.01184    0.04720    0.01929
 56 Cl   -0.05060   -0.02440    0.04036
 57 Cl    0.02378    0.00584    0.02153
 58 Cl   -0.03730   -0.08427   -0.01798
 59 Cl    0.06996   -0.02675    0.03727
 60 Cl   -0.00113   -0.00807   -0.00239
 61 Cl    0.00927    0.05307    0.08886
 62 Cl    0.04262   -0.00914    0.02197
 63 Cl    0.05326   -0.03753   -0.02083
 64 Cl    0.00025   -0.00928   -0.05267
 65 Cl   -0.02197   -0.02554    0.00507
 66 Cl   -0.03266    0.01472   -0.04660
 67 Cl   -0.09320    0.04548    0.03589
 68 Cl    0.04257    0.05604   -0.02488
 69 Cl   -0.02523   -0.03668    0.01308

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.985578    0.027985   10.033966    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.253062    2.273666   10.002907    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.293834    0.033342   10.024428    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.631090    2.303071   10.003901    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.922922    3.043332   12.142830    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.615577    0.789027   12.156480    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.548023    3.055783   12.123600    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.218323    0.800833   12.126533    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508322    1.523279   14.268217    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.829177    3.794467   14.267908    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895062    1.526317   14.294915    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.211728    3.797152   14.283413    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.871845    0.001002   16.406380    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.176515    2.274205   16.437871    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.248472    0.006927   16.407653    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.553099    2.283761   16.424751    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.868659    3.033410   18.576127    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.568304    0.756113   18.526619    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500823    3.028518   18.586920    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.174083    0.732964   18.564696    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.491026    1.491617   20.691717    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.803844    3.763672   20.776958    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.837218    1.493867   20.652308    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.188238    3.810248   20.703392    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.560811    4.570897    9.923547    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.895428    4.609023   10.034082    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.245940    5.312450   12.119827    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.833196    5.313329   12.111369    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.133769    6.059006   14.246953    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513428    6.055272   14.276444    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.494129    4.538230   16.428208    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.870702    4.550421   16.409948    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.166440    5.280008   18.536399    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.818106    5.274541   18.569213    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.092428    6.032606   20.712965    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.479854    6.088328   20.578178    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.563203    0.064276   10.054215    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.854532    2.279835    9.983665    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.173061    3.047061   12.135571    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.864232    0.804692   12.116644    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128872    1.523734   14.275633    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.449423    3.795894   14.284664    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.475578   -0.000246   16.411956    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.791126    2.269691   16.406337    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.097951    3.048821   18.563087    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.777057    0.764158   18.533849    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.074102    1.485200   20.580012    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.426625    3.787969   20.735235    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.206904    4.613656   10.035972    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.473002    5.302831   12.128350    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742510    6.066820   14.252175    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.100269    4.542192   16.403812    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.402143    5.266417   18.556461    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.749217    6.051170   20.602153    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.270549    2.542420   22.578287    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.944566    3.765407    8.159375    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.170296    3.820688   26.006359    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.362580    0.814206    4.644079    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.838315    6.193015    5.633719    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.661886   -0.056917   25.778530    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.887171    5.161703   22.581696    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.772150    0.990543    6.515508    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.709819    5.446279    4.598421    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.674328   -0.990465   22.569251    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.069103    2.206435   22.517227    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.474048    3.617183    8.105406    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.686586    0.588452    8.183801    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.581818    6.504177   25.613014    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.627911    3.241857   27.166909    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.017416    2.987187    4.831081    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:16:37 -4667.710532  -2.79
iter:   2 05:17:35 -4668.851811  -2.85  -2.40
iter:   3 05:18:31 -4667.613663  -3.30  -2.26
iter:   4 05:19:38 -4667.565113  -4.78  -2.65
iter:   5 05:20:35 -4667.450387c -4.77  -2.76
iter:   6 05:21:26 -4667.612135c -4.03  -3.01
iter:   7 05:22:13 -4667.541379c -4.19  -2.37
iter:   8 05:23:00 -4667.487976c -4.79  -2.83
iter:   9 05:23:49 -4667.423984c -5.17  -2.98
iter:  10 05:25:11 -4667.408383c -5.23  -3.54
iter:  11 05:26:10 -4667.417873c -5.67  -3.12
iter:  12 05:27:04 -4667.428732c -5.75  -3.55
iter:  13 05:27:58 -4667.421481c -6.79  -3.64
iter:  14 05:28:52 -4667.420106c -6.26  -4.05c
iter:  15 05:29:44 -4667.420135c -6.84  -4.15c
iter:  16 05:30:39 -4667.421241c -6.46  -4.19c
iter:  17 05:31:32 -4667.420920c -7.71c -4.58c

Converged after 17 iterations.

Dipole moment: (-25.340928, 11.456213, 1.410078) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +499.915554
Potential:     -531.015982
External:        +0.000000
XC:            -4635.367097
Entropy (-ST):   -0.697651
Local:           -0.604569
--------------------------
Free energy:   -4667.769745
Extrapolated:  -4667.420920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92224    1.30749
  0   352      1.00133    0.92250
  0   353      1.07263    0.59120
  0   354      1.11253    0.43943

  1   351      0.64096    1.93837
  1   352      0.76752    1.79739
  1   353      0.84936    1.59295
  1   354      0.87446    1.50553


Fermi level: 0.98580

No gap

Forces in eV/Ang:
  0 Cu   -0.02706   -0.00936   -0.01034
  1 Cu    0.00728    0.00315   -0.01361
  2 Cu   -0.00915   -0.00358   -0.02756
  3 Cu   -0.01062   -0.00451   -0.00375
  4 Cu   -0.02842    0.01240   -0.01483
  5 Cu    0.00955   -0.00530   -0.01536
  6 Cu   -0.00948    0.00027   -0.01760
  7 Cu    0.00780   -0.00474    0.00273
  8 Cu    0.01369   -0.00704   -0.00324
  9 Cu   -0.00289   -0.00384   -0.00499
 10 Cu    0.02161    0.01391   -0.00756
 11 Cu   -0.00940   -0.01538   -0.03627
 12 Cu    0.00384   -0.00203   -0.00401
 13 Cu    0.02478   -0.00117    0.00490
 14 Cu    0.00144   -0.00544   -0.01655
 15 Cu    0.02919   -0.02496   -0.00010
 16 Cu   -0.01377    0.02782   -0.01237
 17 Cu    0.00119    0.02013   -0.00908
 18 Cu    0.00164   -0.02312   -0.00765
 19 Cu    0.00122    0.02417   -0.00411
 20 Cu    0.00832    0.01253   -0.00383
 21 Cu    0.02038    0.00131    0.01053
 22 Cu   -0.01902    0.00964   -0.00700
 23 Cu   -0.03504   -0.00221    0.03611
 24 Cu   -0.00413    0.00750    0.00132
 25 Cu   -0.01127    0.01525   -0.00242
 26 Cu    0.00899    0.00211    0.00629
 27 Cu   -0.00917   -0.01645   -0.00343
 28 Cu    0.00156    0.01809    0.01103
 29 Cu    0.00113    0.01147   -0.00819
 30 Cu   -0.00648    0.00591   -0.03151
 31 Cu    0.00223   -0.01671   -0.02861
 32 Cu    0.02019   -0.01217    0.01697
 33 Cu   -0.00421    0.01089   -0.01246
 34 Cu   -0.02868    0.04201   -0.03477
 35 Cu   -0.00993    0.00850   -0.01905
 36 Cu   -0.00441   -0.01724   -0.00508
 37 Cu    0.00979   -0.00575    0.00807
 38 Cu   -0.01157    0.00539   -0.00917
 39 Cu    0.00367    0.00871   -0.00764
 40 Cu    0.00590    0.02453    0.01033
 41 Cu   -0.02836   -0.00331    0.00057
 42 Cu    0.04882    0.00554    0.00929
 43 Cu    0.01258    0.00965    0.00980
 44 Cu   -0.01078    0.00031   -0.01031
 45 Cu   -0.00835    0.00169    0.00816
 46 Cu    0.02773    0.00326    0.02200
 47 Cu   -0.02946   -0.02995    0.05593
 48 Cu   -0.00272    0.00087    0.00428
 49 Cu   -0.02901   -0.00202   -0.00579
 50 Cu    0.01646    0.01048   -0.02179
 51 Cu    0.02896    0.01109   -0.01644
 52 Cu   -0.01334    0.01008    0.00131
 53 Cu   -0.01371   -0.03986    0.00663
 54 Cl   -0.00943   -0.03791    0.03460
 55 Cl   -0.00439    0.03969    0.00312
 56 Cl   -0.01751   -0.01345    0.01034
 57 Cl    0.01637    0.01590    0.01911
 58 Cl   -0.00582   -0.02881    0.01467
 59 Cl    0.02742   -0.02558    0.02315
 60 Cl   -0.00060   -0.01435    0.00620
 61 Cl   -0.02224    0.01157    0.06689
 62 Cl    0.03219   -0.06507    0.02691
 63 Cl    0.08265   -0.03198    0.01123
 64 Cl    0.00832   -0.01938   -0.00444
 65 Cl   -0.02516   -0.01745    0.00392
 66 Cl    0.00275    0.01399   -0.02129
 67 Cl   -0.04769    0.05086    0.00455
 68 Cl    0.02995    0.03677   -0.01308
 69 Cl   -0.01573   -0.00657    0.01979

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.988720    0.029453   10.031682    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.252125    2.273027    9.995115    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.294460    0.034531   10.017087    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.628252    2.303931    9.999767    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.919679    3.044784   12.134590    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.612650    0.787603   12.151979    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.543984    3.058034   12.118430    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.215320    0.805456   12.126978    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507338    1.527450   14.261757    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.827969    3.795841   14.261926    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895188    1.531692   14.286516    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.208063    3.802771   14.278040    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.874237    0.006331   16.397498    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.184207    2.274056   16.432792    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.252514    0.016522   16.405406    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.557726    2.282327   16.419557    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.873339    3.025752   18.571914    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.572927    0.752168   18.526696    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.504686    3.023182   18.585206    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.179063    0.729887   18.561243    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.503325    1.485773   20.689882    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.809355    3.765650   20.772131    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.837617    1.502737   20.646721    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.197285    3.813346   20.698510    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.561023    4.570941    9.917105    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.892098    4.611569   10.034290    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.247080    5.314522   12.111059    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.831121    5.311200   12.110027    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131574    6.061140   14.243930    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.508013    6.055772   14.272823    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.491348    4.544478   16.423901    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.867331    4.547029   16.408842    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.168242    5.279652   18.527269    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.824008    5.272916   18.556574    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.092218    6.038530   20.703245    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.484379    6.086408   20.570018    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.562578    0.065517   10.057167    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.852845    2.283020    9.981753    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.169426    3.048208   12.133829    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.863405    0.804136   12.110132    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128599    1.527709   14.271111    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.449081    3.801620   14.276797    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.484529   -0.000700   16.406924    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.794411    2.274498   16.403067    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.108620    3.054085   18.561115    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.780946    0.765236   18.535745    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.076612    1.483838   20.582461    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.428724    3.786222   20.738559    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.203035    4.610478   10.033945    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.467324    5.306915   12.123833    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742711    6.071971   14.251076    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.102986    4.541477   16.400374    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.414223    5.271018   18.554110    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.746540    6.041508   20.605633    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.267122    2.519998   22.588204    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.933385    3.769723    8.158528    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.190118    3.821425   26.006837    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.364077    0.807946    4.676664    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.843584    6.167552    5.675284    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.641711   -0.070603   25.811170    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.895894    5.171228   22.578146    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.771361    0.981985    6.544148    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.721986    5.446344    4.636316    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.646819   -1.023100   22.558088    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.076366    2.210056   22.502331    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.462849    3.617115    8.102241    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.668996    0.585018    8.178645    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.562639    6.510588   25.664414    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.627454    3.268009   27.150399    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.999456    2.984884    4.868186    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:32:56 -4667.958079  -2.69
iter:   2 05:33:50 -4670.095305  -2.55  -2.25
iter:   3 05:34:44 -4668.066249  -2.82  -2.13
iter:   4 05:35:39 -4667.753390  -3.82  -2.40
iter:   5 05:36:32 -4667.564046  -4.41  -2.66
iter:   6 05:37:34 -4667.520268c -3.95  -2.76
iter:   7 05:38:47 -4667.424248c -5.34  -2.47
iter:   8 05:39:58 -4667.451400c -4.66  -2.79
iter:   9 05:40:51 -4667.423266c -5.04  -3.16
iter:  10 05:41:44 -4667.421056c -5.63  -3.46
iter:  11 05:42:38 -4667.436557c -5.48  -3.49
iter:  12 05:43:31 -4667.428189c -5.88  -3.47
iter:  13 05:44:21 -4667.429028c -6.30  -3.87
iter:  14 05:45:16 -4667.427275c -6.31  -3.88
iter:  15 05:46:10 -4667.427382c -6.50  -4.13c
iter:  16 05:47:03 -4667.426266c -6.65  -4.14c
iter:  17 05:47:57 -4667.426186c -7.21  -4.34c
iter:  18 05:48:50 -4667.426547c -7.50c -4.38c

Converged after 18 iterations.

Dipole moment: (-26.464818, 11.011671, 1.401828) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +500.473547
Potential:     -531.437228
External:        +0.000000
XC:            -4635.509856
Entropy (-ST):   -0.696977
Local:           -0.604521
--------------------------
Free energy:   -4667.775036
Extrapolated:  -4667.426547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92747    1.30693
  0   352      1.00580    0.92562
  0   353      1.07671    0.59545
  0   354      1.11572    0.44601

  1   351      0.64892    1.93663
  1   352      0.77333    1.79609
  1   353      0.85293    1.59787
  1   354      0.87924    1.50672


Fermi level: 0.99090

No gap

Forces in eV/Ang:
  0 Cu   -0.06024   -0.00672   -0.02795
  1 Cu    0.00064    0.00880   -0.00199
  2 Cu   -0.02510   -0.00869   -0.00907
  3 Cu   -0.00119   -0.01239   -0.00335
  4 Cu   -0.03049    0.01842   -0.00378
  5 Cu    0.01714    0.00664   -0.01758
  6 Cu   -0.00672   -0.00649   -0.01893
  7 Cu    0.00873   -0.01669   -0.02055
  8 Cu    0.02096   -0.01247    0.01016
  9 Cu   -0.00965    0.00358    0.01529
 10 Cu    0.01367    0.00629    0.00594
 11 Cu   -0.00148   -0.03074   -0.03654
 12 Cu    0.01621   -0.01800    0.00836
 13 Cu    0.00896    0.00420    0.00191
 14 Cu   -0.01287   -0.04222   -0.01741
 15 Cu    0.02547   -0.01020   -0.00087
 16 Cu   -0.01182    0.06637   -0.01354
 17 Cu   -0.00474    0.04143   -0.03193
 18 Cu    0.01213    0.00789   -0.02153
 19 Cu   -0.00342    0.03390   -0.01630
 20 Cu   -0.02417    0.03953   -0.00871
 21 Cu    0.01892   -0.00576    0.01414
 22 Cu   -0.01441   -0.03341   -0.01189
 23 Cu   -0.04792   -0.00965    0.01680
 24 Cu   -0.01188    0.01523    0.00161
 25 Cu   -0.01335    0.01210   -0.00736
 26 Cu   -0.01392   -0.00013    0.02640
 27 Cu   -0.00922    0.00445   -0.01384
 28 Cu    0.00546    0.02399    0.01259
 29 Cu    0.02453    0.02811   -0.01537
 30 Cu    0.01183   -0.01525   -0.04260
 31 Cu    0.03246   -0.00158   -0.05046
 32 Cu    0.02983   -0.01710    0.05371
 33 Cu   -0.01561    0.01123    0.01240
 34 Cu   -0.05081    0.02348   -0.05381
 35 Cu   -0.02316    0.01320   -0.01502
 36 Cu   -0.01427   -0.01640   -0.03071
 37 Cu    0.00817   -0.02417    0.01212
 38 Cu   -0.00123   -0.00250   -0.01917
 39 Cu    0.00617    0.01864    0.01446
 40 Cu    0.00697    0.02264    0.00801
 41 Cu   -0.03195   -0.01369    0.01567
 42 Cu    0.02046    0.01811    0.01589
 43 Cu    0.01015    0.00601    0.01505
 44 Cu   -0.02681   -0.03288   -0.00040
 45 Cu    0.01028    0.00099   -0.00257
 46 Cu    0.03670   -0.00008    0.00304
 47 Cu   -0.03584   -0.03002    0.05335
 48 Cu    0.00574    0.01675   -0.00113
 49 Cu   -0.00936   -0.01100    0.01201
 50 Cu    0.01038    0.00020   -0.04065
 51 Cu    0.02302    0.02642   -0.02876
 52 Cu   -0.05293   -0.02014   -0.00607
 53 Cu    0.03969    0.00362   -0.01398
 54 Cl   -0.01724   -0.03619    0.02381
 55 Cl    0.00186    0.02933   -0.00462
 56 Cl    0.00162    0.00017   -0.00954
 57 Cl    0.01473    0.03480    0.00758
 58 Cl    0.03109    0.03904    0.03400
 59 Cl   -0.02624   -0.02246    0.02026
 60 Cl   -0.00547   -0.02301    0.01673
 61 Cl   -0.05590   -0.04161    0.03272
 62 Cl    0.01867   -0.11967    0.01485
 63 Cl    0.11696   -0.02001    0.05986
 64 Cl    0.01785   -0.03062    0.05529
 65 Cl   -0.02761   -0.01010    0.01174
 66 Cl    0.04363    0.01541    0.01184
 67 Cl   -0.00622    0.05633   -0.02107
 68 Cl    0.02552    0.01402    0.00104
 69 Cl   -0.00091    0.02772    0.00898

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.985031    0.027924   10.028852    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.251850    2.274363    9.992021    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.292953    0.032974   10.011819    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.626774    2.302118    9.995884    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.916245    3.045301   12.131207    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.612681    0.786939   12.148107    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.543032    3.056877   12.115984    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.215682    0.804129   12.125651    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508610    1.527185   14.262954    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.827698    3.796105   14.262858    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896223    1.533513   14.284617    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207095    3.801140   14.272966    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.875482    0.006444   16.396531    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.187098    2.274707   16.431787    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.252936    0.015391   16.404608    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.561711    2.281308   16.419777    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.875107    3.029231   18.571422    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.573069    0.755119   18.525523    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507733    3.021237   18.582277    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.180676    0.731844   18.558748    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.499508    1.488779   20.691085    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.810539    3.764677   20.771266    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.834653    1.501905   20.645770    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.193275    3.814252   20.699616    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.559677    4.571151    9.916843    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.890328    4.612332   10.032996    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.246206    5.314151   12.111826    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.830051    5.309759   12.109706    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131893    6.063945   14.245864    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.508601    6.058482   14.270721    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.491907    4.544970   16.419090    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.869986    4.546648   16.405326    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.170787    5.278417   18.532978    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.823477    5.273120   18.553751    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.086115    6.041322   20.693515    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.480289    6.086807   20.567846    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.560567    0.062948   10.055553    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.853129    2.280070    9.981601    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.168701    3.047292   12.131729    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.863212    0.804538   12.110119    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128746    1.530776   14.272547    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.446136    3.801498   14.277641    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.489559    0.000697   16.409962    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.797180    2.275665   16.406541    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.110786    3.051882   18.563689    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.782794    0.764538   18.540696    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.077244    1.484377   20.588863    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.426731    3.783437   20.750019    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.201889    4.609670   10.033586    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.465405    5.305821   12.124556    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743971    6.073463   14.248322    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.106900    4.543695   16.399522    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.413983    5.268697   18.556330    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.745150    6.041209   20.610008    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.257252    2.517974   22.594874    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.935460    3.778051    8.157542    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.189125    3.825538   25.991490    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.362581    0.807361    4.687592    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.844110    6.165431    5.685477    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.641348   -0.070899   25.805342    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.891183    5.168061   22.576951    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.766748    0.980456    6.556489    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.724924    5.439798    4.651863    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.664951   -1.025391   22.566268    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.071363    2.209390   22.504697    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.459767    3.613988    8.103201    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.678560    0.588647    8.177321    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.561587    6.511454   25.653253    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.631213    3.268155   27.135751    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.999512    2.986917    4.882058    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:50:13 -4667.453716  -3.37
iter:   2 05:51:07 -4667.812561  -3.63  -2.75
iter:   3 05:52:00 -4667.499625  -4.14  -2.60
iter:   4 05:52:54 -4667.490088c -5.59  -2.95
iter:   5 05:53:47 -4667.457887c -5.62  -3.02
iter:   6 05:54:41 -4667.441432c -4.54  -3.20
iter:   7 05:55:35 -4667.489775c -4.81  -2.76
iter:   8 05:56:29 -4667.443231c -5.27  -3.06
iter:   9 05:57:22 -4667.428998c -5.75  -3.65
iter:  10 05:58:16 -4667.442165c -5.89  -3.48
iter:  11 05:59:09 -4667.437903c -6.20  -3.77
iter:  12 06:00:04 -4667.437708c -6.92  -4.13c
iter:  13 06:00:58 -4667.436946c -6.20  -4.23c
iter:  14 06:01:53 -4667.437462c -7.11  -4.40c
iter:  15 06:02:47 -4667.437365c -7.40c -4.55c

Converged after 15 iterations.

Dipole moment: (-26.236114, 11.307912, 1.392353) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +500.060150
Potential:     -531.121680
External:        +0.000000
XC:            -4635.420463
Entropy (-ST):   -0.695858
Local:           -0.607443
--------------------------
Free energy:   -4667.785294
Extrapolated:  -4667.437365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92583    1.30127
  0   352      1.00265    0.92692
  0   353      1.07357    0.59652
  0   354      1.11364    0.44321

  1   351      0.64574    1.93681
  1   352      0.76900    1.79871
  1   353      0.84994    1.59820
  1   354      0.87702    1.50422


Fermi level: 0.98801

No gap

Forces in eV/Ang:
  0 Cu   -0.02991   -0.00676   -0.00412
  1 Cu   -0.00449   -0.00246    0.00268
  2 Cu   -0.02415   -0.00655    0.00336
  3 Cu    0.00284   -0.00170    0.00231
  4 Cu   -0.01995    0.01055   -0.00276
  5 Cu    0.01111    0.00867   -0.00885
  6 Cu   -0.00834   -0.00572   -0.01273
  7 Cu    0.00138   -0.00872   -0.02553
  8 Cu    0.02067   -0.00764    0.00785
  9 Cu   -0.01198    0.00737    0.00657
 10 Cu    0.00866    0.00228    0.00415
 11 Cu    0.00127   -0.01979   -0.02400
 12 Cu    0.01896   -0.01514    0.01107
 13 Cu    0.00382    0.00217   -0.00178
 14 Cu   -0.00709   -0.03722   -0.00498
 15 Cu    0.01531   -0.00198    0.00031
 16 Cu   -0.01460    0.05360   -0.00402
 17 Cu   -0.00494    0.03020   -0.02424
 18 Cu    0.00073    0.02319   -0.00313
 19 Cu   -0.00700    0.03381   -0.01402
 20 Cu   -0.01604    0.02600   -0.00699
 21 Cu    0.00049    0.00785    0.01419
 22 Cu   -0.00253   -0.02530   -0.01156
 23 Cu   -0.02601   -0.02295    0.02009
 24 Cu   -0.00805    0.01003    0.00337
 25 Cu   -0.01507    0.00758   -0.00124
 26 Cu   -0.01443    0.00461    0.00888
 27 Cu   -0.00634    0.01106   -0.01389
 28 Cu    0.00742    0.01483    0.00530
 29 Cu    0.02158    0.02195   -0.01138
 30 Cu    0.01239   -0.01388   -0.02388
 31 Cu    0.03074    0.00449   -0.03016
 32 Cu    0.01548   -0.01187    0.00803
 33 Cu   -0.01777    0.00379    0.00711
 34 Cu    0.00799    0.00318    0.01367
 35 Cu   -0.00212    0.00632    0.00585
 36 Cu   -0.01414   -0.00264   -0.02481
 37 Cu   -0.00171   -0.01989    0.01241
 38 Cu   -0.00227   -0.00294   -0.01239
 39 Cu    0.00837    0.01052    0.00259
 40 Cu    0.01026    0.00971   -0.00061
 41 Cu   -0.01763   -0.00689    0.00541
 42 Cu    0.00834    0.01169    0.00669
 43 Cu    0.01467    0.00487    0.00606
 44 Cu   -0.02354   -0.01932    0.00149
 45 Cu    0.01262   -0.00683   -0.00705
 46 Cu    0.02593   -0.00903   -0.01701
 47 Cu   -0.03390   -0.00606    0.04010
 48 Cu    0.00382    0.01574   -0.00259
 49 Cu   -0.00567   -0.00492    0.00631
 50 Cu    0.00492   -0.00720   -0.02837
 51 Cu    0.01347    0.01587   -0.01528
 52 Cu   -0.03937   -0.01418   -0.00796
 53 Cu    0.02505    0.01325   -0.02699
 54 Cl   -0.01570   -0.03218    0.03402
 55 Cl   -0.00328    0.01907   -0.00880
 56 Cl    0.01631    0.00861   -0.02691
 57 Cl    0.01591    0.02810    0.02204
 58 Cl    0.02632    0.01994    0.04274
 59 Cl   -0.03709   -0.02381    0.02648
 60 Cl   -0.00149   -0.01740   -0.01846
 61 Cl   -0.05829   -0.04436    0.04909
 62 Cl    0.02543   -0.08513    0.01570
 63 Cl    0.03269   -0.01119   -0.00312
 64 Cl    0.01439   -0.03336    0.03553
 65 Cl   -0.02169   -0.00665    0.00832
 66 Cl    0.02206    0.01506   -0.01346
 67 Cl   -0.00333    0.05467   -0.01628
 68 Cl   -0.02542   -0.00016    0.03096
 69 Cl   -0.01135   -0.00152    0.00500

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.981083    0.026286   10.025822    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.251554    2.275793    9.988710    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.291340    0.031308   10.006180    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.625191    2.300178    9.991729    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.912569    3.045853   12.127585    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.612714    0.786227   12.143962    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.542012    3.055639   12.113366    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.216069    0.802709   12.124230    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509972    1.526902   14.264234    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.827409    3.796388   14.263856    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897330    1.535462   14.282584    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206060    3.799393   14.267535    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.876816    0.006564   16.395496    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.190193    2.275403   16.430711    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.253388    0.014181   16.403753    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.565975    2.280218   16.420012    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.876998    3.032955   18.570896    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.573221    0.758278   18.524267    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510994    3.019155   18.579143    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.182402    0.733939   18.556077    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.495422    1.491997   20.692373    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.811807    3.763636   20.770341    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.831480    1.501014   20.644752    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.188983    3.815221   20.700799    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.558236    4.571376    9.916561    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.888434    4.613148   10.031611    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.245271    5.313754   12.112646    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.828905    5.308216   12.109363    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.132233    6.066947   14.247935    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.509230    6.061383   14.268471    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.492506    4.545497   16.413940    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.872829    4.546241   16.401563    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.173511    5.277095   18.539089    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.822909    5.273338   18.550730    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.079583    6.044311   20.683101    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.475912    6.087235   20.565521    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.558414    0.060199   10.053826    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.853432    2.276913    9.981439    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.167925    3.046311   12.129481    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.863005    0.804969   12.110104    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128903    1.534059   14.274083    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.442983    3.801367   14.278544    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.494944    0.002191   16.413213    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.800144    2.276914   16.410260    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.113105    3.049524   18.566445    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.784771    0.763791   18.545995    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.077920    1.484954   20.595714    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.424597    3.780455   20.762285    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.200662    4.608806   10.033202    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.463352    5.304650   12.125330    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745319    6.075061   14.245374    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.111089    4.546068   16.398610    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.413726    5.266214   18.558706    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.743663    6.040888   20.614690    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.246689    2.515807   22.602014    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.937680    3.786965    8.156486    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.188063    3.829939   25.975063    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.360981    0.806735    4.699289    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.844674    6.163162    5.696386    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.640959   -0.071216   25.799103    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.886140    5.164672   22.575672    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.761811    0.978821    6.569698    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.728068    5.432791    4.668503    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.684357   -1.027843   22.575022    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.066009    2.208676   22.507230    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.456468    3.610641    8.104228    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.688796    0.592532    8.175903    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.560460    6.512382   25.641308    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.635235    3.268311   27.120073    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.999572    2.989092    4.896906    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:04:11 -4667.526464  -3.28
iter:   2 06:05:04 -4668.265294  -3.18  -2.56
iter:   3 06:05:58 -4667.613779  -3.54  -2.42
iter:   4 06:06:50 -4667.561989  -4.74  -2.72
iter:   5 06:07:43 -4667.507672c -5.32  -2.86
iter:   6 06:08:37 -4667.433266c -4.60  -2.97
iter:   7 06:09:30 -4667.482295c -5.20  -2.92
iter:   8 06:10:24 -4667.447536c -4.96  -3.11
iter:   9 06:11:16 -4667.439918c -5.83  -3.66
iter:  10 06:12:10 -4667.444637c -5.51  -3.72
iter:  11 06:13:04 -4667.443946c -6.45  -3.85
iter:  12 06:13:57 -4667.442477c -7.04  -4.03c
iter:  13 06:14:51 -4667.442489c -6.01  -4.19c
iter:  14 06:15:44 -4667.442400c -7.19  -4.40c
iter:  15 06:16:37 -4667.442762c -6.98  -4.45c
iter:  16 06:17:31 -4667.442765c -7.94c -4.66c

Converged after 16 iterations.

Dipole moment: (-25.979950, 11.625715, 1.384138) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +499.547166
Potential:     -530.708700
External:        +0.000000
XC:            -4635.324487
Entropy (-ST):   -0.694478
Local:           -0.609506
--------------------------
Free energy:   -4667.790004
Extrapolated:  -4667.442765

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92376    1.29535
  0   352      0.99904    0.92816
  0   353      1.07001    0.59734
  0   354      1.11122    0.43996

  1   351      0.64223    1.93690
  1   352      0.76385    1.80192
  1   353      0.84630    1.59910
  1   354      0.87436    1.50159


Fermi level: 0.98465

No gap

Forces in eV/Ang:
  0 Cu    0.00016   -0.00696    0.02054
  1 Cu   -0.01011   -0.01322    0.00622
  2 Cu   -0.02229   -0.00481    0.01431
  3 Cu    0.00615    0.00814    0.00722
  4 Cu   -0.00868    0.00272    0.00083
  5 Cu    0.00461    0.01036    0.00257
  6 Cu   -0.00990   -0.00547   -0.00386
  7 Cu   -0.00552   -0.00101   -0.02694
  8 Cu    0.02120   -0.00272    0.00361
  9 Cu   -0.01401    0.01161   -0.00338
 10 Cu    0.00281   -0.00226    0.00225
 11 Cu    0.00432   -0.00783   -0.01174
 12 Cu    0.02165   -0.01250    0.01350
 13 Cu   -0.00135    0.00089   -0.00561
 14 Cu   -0.00008   -0.03206    0.00673
 15 Cu    0.00484    0.00777    0.00055
 16 Cu   -0.01701    0.03984    0.00436
 17 Cu   -0.00328    0.01634   -0.01610
 18 Cu   -0.01134    0.03860    0.01394
 19 Cu   -0.01111    0.03169   -0.01086
 20 Cu   -0.00929    0.01004   -0.00506
 21 Cu   -0.01494    0.02226    0.01401
 22 Cu    0.01075   -0.01765   -0.01078
 23 Cu   -0.00867   -0.03539    0.02638
 24 Cu   -0.00577    0.00425    0.00493
 25 Cu   -0.01534    0.00241    0.00526
 26 Cu   -0.01464    0.00804   -0.00767
 27 Cu   -0.00330    0.01771   -0.01195
 28 Cu    0.00939    0.00509   -0.00315
 29 Cu    0.01862    0.01552   -0.00718
 30 Cu    0.01294   -0.01228   -0.00494
 31 Cu    0.02935    0.01044   -0.00964
 32 Cu   -0.00047   -0.00650   -0.04208
 33 Cu   -0.01848   -0.00245    0.00133
 34 Cu    0.06090   -0.01736    0.06870
 35 Cu    0.01998    0.00169    0.02782
 36 Cu   -0.01250    0.01218   -0.01828
 37 Cu   -0.01208   -0.01576    0.01224
 38 Cu   -0.00396   -0.00334   -0.00382
 39 Cu    0.00916    0.00220   -0.00622
 40 Cu    0.01403   -0.00438   -0.00946
 41 Cu   -0.00242   -0.00044   -0.00567
 42 Cu   -0.00371    0.00473   -0.00161
 43 Cu    0.02062    0.00291   -0.00295
 44 Cu   -0.02105   -0.00358    0.00435
 45 Cu    0.01306   -0.01490   -0.01149
 46 Cu    0.01273   -0.01776   -0.03377
 47 Cu   -0.03261    0.02066    0.02920
 48 Cu    0.00111    0.01263   -0.00283
 49 Cu   -0.00214    0.00129    0.00348
 50 Cu   -0.00022   -0.01502   -0.01538
 51 Cu    0.00395    0.00443   -0.00126
 52 Cu   -0.02818   -0.00597   -0.00754
 53 Cu    0.00870    0.02144   -0.03982
 54 Cl   -0.00906   -0.02095    0.03129
 55 Cl   -0.00213    0.01303   -0.00707
 56 Cl    0.05308    0.01938   -0.04251
 57 Cl    0.01704    0.02096    0.00839
 58 Cl    0.02234    0.01412    0.02634
 59 Cl   -0.04307   -0.02325    0.03245
 60 Cl    0.00654   -0.01190   -0.02878
 61 Cl   -0.05050   -0.03415    0.04504
 62 Cl    0.03186   -0.05104    0.00604
 63 Cl   -0.00375   -0.01973   -0.02878
 64 Cl    0.01568   -0.04104    0.02510
 65 Cl   -0.01584   -0.00503    0.00308
 66 Cl    0.00656    0.01858   -0.02226
 67 Cl    0.00576    0.05283   -0.00865
 68 Cl   -0.04485   -0.00473    0.05193
 69 Cl   -0.02157   -0.02711   -0.00786

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.977436    0.027469   10.020714    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.249698    2.276023    9.985608    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.285906    0.030561   10.004033    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.623815    2.300873    9.990021    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.907526    3.048725   12.123873    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.613143    0.788218   12.140269    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.538680    3.056461   12.108059    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.215053    0.803591   12.118153    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512579    1.527742   14.261908    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824588    3.798963   14.260775    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898999    1.538399   14.279282    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204987    3.798301   14.259771    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.880586    0.005869   16.393203    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193674    2.276385   16.427434    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.254225    0.011194   16.400037    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.570357    2.279652   16.416544    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.877217    3.040141   18.566616    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575711    0.761940   18.517535    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.514135    3.021297   18.575680    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.184429    0.738731   18.550823    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.499516    1.494390   20.687246    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.815149    3.763567   20.773055    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.834991    1.500391   20.640950    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.188598    3.811410   20.700173    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.554880    4.573291    9.912044    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.884667    4.615450   10.030099    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.242514    5.316044   12.110916    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.826264    5.309588   12.105405    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.132323    6.071521   14.245812    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510893    6.066297   14.263757    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.494203    4.546085   16.406899    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.877524    4.546760   16.394093    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.178658    5.274820   18.534902    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.823620    5.273426   18.546310    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.082816    6.046581   20.679591    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.479047    6.086353   20.562208    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.554779    0.060506   10.048998    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.852165    2.275129    9.982038    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.165525    3.047467   12.125556    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.863273    0.807325   12.107836    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130206    1.537971   14.271696    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438978    3.802708   14.275684    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.500091    0.004586   16.411140    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.804387    2.279777   16.408334    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.113706    3.048695   18.563531    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.789267    0.762036   18.543412    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.085003    1.483648   20.590745    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.421587    3.777378   20.770242    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.198493    4.610820   10.029534    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.460178    5.306316   12.124482    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746106    6.076422   14.238718    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.114976    4.549006   16.393102    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.412320    5.265453   18.555420    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.748577    6.039781   20.611488    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.240952    2.498803   22.607513    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.932475    3.789682    8.154690    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.206402    3.833436   25.968973    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.360021    0.806171    4.730054    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.851395    6.145313    5.731536    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.621691   -0.085555   25.820300    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.892594    5.168332   22.573527    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.756719    0.970290    6.599962    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.739445    5.421372    4.700587    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.674576   -1.051347   22.565061    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.074069    2.204254   22.507788    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.445967    3.609281    8.105375    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.684302    0.592846    8.174738    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.546898    6.523837   25.672100    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.634515    3.287946   27.103870    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.985975    2.988576    4.927299    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:18:51 -4668.373122  -2.81
iter:   2 06:19:44 -4671.380507  -2.37  -2.16
iter:   3 06:20:37 -4668.353186  -2.60  -2.04
iter:   4 06:21:28 -4667.816705  -3.68  -2.33
iter:   5 06:22:22 -4667.622916  -4.32  -2.67
iter:   6 06:23:15 -4667.448081  -4.21  -2.76
iter:   7 06:24:25 -4667.456390c -5.33  -3.04
iter:   8 06:25:35 -4667.464683c -4.75  -3.30
iter:   9 06:26:35 -4667.441367c -5.37  -3.38
iter:  10 06:27:29 -4667.467140c -5.29  -3.13
iter:  11 06:28:22 -4667.458571c -5.66  -3.39
iter:  12 06:29:14 -4667.454414c -5.95  -3.60
iter:  13 06:30:19 -4667.454394c -6.51  -3.90
iter:  14 06:31:12 -4667.453419c -6.32  -3.97
iter:  15 06:32:07 -4667.453471c -6.91  -4.05c
iter:  16 06:33:01 -4667.452867c -6.57  -4.18c
iter:  17 06:33:54 -4667.453365c -7.56c -4.33c

Converged after 17 iterations.

Dipole moment: (-26.327173, 12.339431, 1.387339) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +499.395220
Potential:     -530.603497
External:        +0.000000
XC:            -4635.285799
Entropy (-ST):   -0.693784
Local:           -0.612397
--------------------------
Free energy:   -4667.800257
Extrapolated:  -4667.453365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92543    1.29430
  0   352      1.00036    0.92873
  0   353      1.07061    0.60087
  0   354      1.11142    0.44424

  1   351      0.64576    1.93561
  1   352      0.76523    1.80203
  1   353      0.84846    1.59677
  1   354      0.87739    1.49562


Fermi level: 0.98608

No gap

Forces in eV/Ang:
  0 Cu    0.00545   -0.01166    0.02678
  1 Cu   -0.01541   -0.00640   -0.00111
  2 Cu   -0.00681    0.00122    0.01107
  3 Cu    0.00096    0.00729   -0.00130
  4 Cu    0.00539   -0.00360    0.00020
  5 Cu   -0.00269    0.00835    0.00061
  6 Cu   -0.00680   -0.00168    0.00259
  7 Cu   -0.00549    0.00331   -0.01349
  8 Cu    0.01468    0.00204   -0.00221
  9 Cu   -0.00554    0.01141   -0.01083
 10 Cu    0.00151   -0.00477   -0.00023
 11 Cu    0.00818    0.00577    0.00211
 12 Cu    0.01387   -0.00355    0.00331
 13 Cu   -0.00320    0.00280   -0.00817
 14 Cu    0.01177   -0.00971    0.00151
 15 Cu   -0.00272    0.01511   -0.00191
 16 Cu   -0.01659    0.01364    0.01919
 17 Cu    0.00226   -0.00205   -0.00003
 18 Cu   -0.01346    0.03155    0.01530
 19 Cu   -0.00978    0.01738   -0.00273
 20 Cu   -0.00879    0.00069   -0.00600
 21 Cu   -0.02532    0.02142    0.00261
 22 Cu    0.01590   -0.00411   -0.01015
 23 Cu   -0.00067   -0.02664    0.01829
 24 Cu   -0.00279   -0.00176    0.00475
 25 Cu   -0.01313   -0.00592    0.00298
 26 Cu   -0.00698    0.00224   -0.01898
 27 Cu   -0.00009    0.01575   -0.01145
 28 Cu    0.01089   -0.00366   -0.00960
 29 Cu    0.00960    0.00330   -0.00183
 30 Cu    0.01832   -0.01211    0.00004
 31 Cu    0.01393    0.00974    0.00048
 32 Cu   -0.01389    0.00806   -0.03737
 33 Cu   -0.00974    0.00345    0.00474
 34 Cu    0.04918   -0.01781    0.04483
 35 Cu    0.01812   -0.00283    0.01575
 36 Cu   -0.00961    0.01397   -0.01578
 37 Cu   -0.01701   -0.00634    0.00331
 38 Cu   -0.00695    0.00289   -0.00056
 39 Cu   -0.00320   -0.00603   -0.00843
 40 Cu    0.01141   -0.01543   -0.01008
 41 Cu    0.01273    0.00295   -0.00969
 42 Cu   -0.01054   -0.00039   -0.00842
 43 Cu    0.01952   -0.00613   -0.00586
 44 Cu   -0.01406    0.00849    0.01100
 45 Cu    0.00160   -0.01109   -0.01318
 46 Cu   -0.00335   -0.00355   -0.01494
 47 Cu   -0.01339    0.02341    0.01298
 48 Cu   -0.00122    0.00758    0.00154
 49 Cu   -0.00303    0.00558   -0.01138
 50 Cu    0.00025   -0.01595    0.00234
 51 Cu   -0.00016   -0.00708    0.00820
 52 Cu   -0.01306    0.00378   -0.00553
 53 Cu   -0.00621    0.01919   -0.04035
 54 Cl   -0.00994   -0.02003    0.00731
 55 Cl   -0.00344    0.01135    0.00105
 56 Cl   -0.00988   -0.00095    0.00643
 57 Cl    0.01371   -0.00875    0.01399
 58 Cl    0.02662    0.01045    0.02570
 59 Cl    0.01315   -0.03532    0.02801
 60 Cl    0.01020   -0.01364   -0.01273
 61 Cl   -0.05134   -0.03475    0.04970
 62 Cl    0.03709   -0.02386    0.00747
 63 Cl    0.02337   -0.01393   -0.00049
 64 Cl    0.01070   -0.04902    0.01029
 65 Cl   -0.01576   -0.00433    0.00240
 66 Cl    0.00487    0.02348   -0.01168
 67 Cl   -0.01685    0.06532   -0.01171
 68 Cl    0.01308    0.01218    0.01209
 69 Cl   -0.02178   -0.02888   -0.01224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.971466    0.029405   10.012353    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.246659    2.276400    9.980529    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.277013    0.029339   10.000519    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.621562    2.302012    9.987225    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899271    3.053427   12.117796    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.613845    0.791478   12.134224    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.533224    3.057808   12.099371    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213390    0.805035   12.108206    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516848    1.529116   14.258101    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819970    3.803177   14.255732    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.901732    1.543207   14.273875    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203231    3.796513   14.247062    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.886759    0.004732   16.389448    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199373    2.277993   16.422069    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.255594    0.006303   16.393955    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.577531    2.278728   16.410868    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.877576    3.051905   18.559610    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.579787    0.767934   18.506515    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.519278    3.024802   18.570013    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.187747    0.746575   18.542222    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.506217    1.498307   20.678854    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.820619    3.763454   20.777498    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.840736    1.499370   20.634725    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.187968    3.805171   20.699148    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.549386    4.576424    9.904651    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.878503    4.619220   10.027622    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.238000    5.319793   12.108084    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.821939    5.311834   12.098928    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.132469    6.079007   14.242338    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513615    6.074340   14.256042    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.496979    4.547048   16.395374    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.885211    4.547611   16.381866    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.187084    5.271097   18.528049    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.824784    5.273571   18.539075    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.088108    6.050298   20.673844    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.484180    6.084910   20.556784    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.548827    0.061008   10.041094    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.850090    2.272208    9.983018    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.161597    3.049358   12.119133    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.863711    0.811181   12.104124    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132340    1.544374   14.267788    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.432423    3.804904   14.271002    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508516    0.008508   16.407746    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.811333    2.284463   16.405183    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.114689    3.047338   18.558762    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.796627    0.759162   18.539186    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.096598    1.481510   20.582612    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.416661    3.772342   20.783266    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.194942    4.614117   10.023528    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.454982    5.309044   12.123093    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.747394    6.078651   14.227823    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121340    4.553815   16.384086    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.410017    5.264209   18.550042    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.756621    6.037968   20.606247    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.231560    2.470968   22.616515    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.923954    3.794130    8.151750    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.236421    3.839161   25.959005    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.358450    0.805248    4.780415    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.862396    6.116097    5.789072    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.590151   -0.109026   25.854996    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.903157    5.174324   22.570015    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.748383    0.956326    6.649502    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.758069    5.402679    4.753105    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.658566   -1.089821   22.548755    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.087262    2.197015   22.508702    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.428777    3.607057    8.107252    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.676945    0.593360    8.172831    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.524697    6.542587   25.722506    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.633335    3.320086   27.077348    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.963719    2.987733    4.977051    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:35:19 -4668.894768  -2.46
iter:   2 06:36:12 -4672.901369  -2.21  -2.08
iter:   3 06:37:05 -4668.542245  -2.45  -1.95
iter:   4 06:37:58 -4667.849163  -3.65  -2.27
iter:   5 06:39:01 -4667.648911  -4.21  -2.62
iter:   6 06:40:07 -4667.538765c -3.81  -2.69
iter:   7 06:40:59 -4667.459385c -5.11  -2.50
iter:   8 06:41:52 -4667.466136c -4.45  -2.81
iter:   9 06:42:45 -4667.448321c -5.04  -3.31
iter:  10 06:43:38 -4667.475537c -5.11  -2.93
iter:  11 06:44:31 -4667.452445c -5.08  -3.23
iter:  12 06:45:24 -4667.463328c -5.88  -3.26
iter:  13 06:46:17 -4667.458732c -5.75  -3.66
iter:  14 06:47:10 -4667.459874c -6.13  -3.76
iter:  15 06:48:08 -4667.458545c -6.72  -4.10c
iter:  16 06:49:17 -4667.459768c -6.50  -4.03c
iter:  17 06:50:13 -4667.459740c -7.33  -4.33c
iter:  18 06:51:07 -4667.460038c -7.74c -4.48c

Converged after 18 iterations.

Dipole moment: (-26.672316, 13.351944, 1.382338) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +498.786950
Potential:     -530.113954
External:        +0.000000
XC:            -4635.176429
Entropy (-ST):   -0.689874
Local:           -0.611667
--------------------------
Free energy:   -4667.804975
Extrapolated:  -4667.460038

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92762    1.28719
  0   352      1.00149    0.92628
  0   353      1.07090    0.60228
  0   354      1.11125    0.44702

  1   351      0.65083    1.93279
  1   352      0.76333    1.80650
  1   353      0.84806    1.60007
  1   354      0.88034    1.48682


Fermi level: 0.98672

No gap

Forces in eV/Ang:
  0 Cu    0.01175   -0.01675    0.04143
  1 Cu   -0.02523    0.00931   -0.00868
  2 Cu    0.02006    0.01146    0.01155
  3 Cu   -0.00642    0.00493   -0.01065
  4 Cu    0.02675   -0.01447    0.00294
  5 Cu   -0.01474    0.00633    0.00410
  6 Cu   -0.00240    0.00544    0.01762
  7 Cu   -0.00667    0.01179    0.00913
  8 Cu    0.00546    0.00898   -0.01184
  9 Cu    0.00779    0.01215   -0.02427
 10 Cu   -0.00111   -0.01018   -0.00373
 11 Cu    0.01335    0.02817    0.02217
 12 Cu    0.00422    0.01032   -0.00597
 13 Cu   -0.00560    0.00556   -0.01192
 14 Cu    0.02997    0.02447   -0.00430
 15 Cu   -0.01465    0.02834   -0.00434
 16 Cu   -0.01526   -0.02839    0.04715
 17 Cu    0.01237   -0.03071    0.02729
 18 Cu   -0.01720    0.02050    0.02484
 19 Cu   -0.00439   -0.00526    0.01698
 20 Cu   -0.00004   -0.01855   -0.00808
 21 Cu   -0.04261    0.01752   -0.01754
 22 Cu    0.02117    0.01381   -0.01049
 23 Cu    0.01177   -0.00915    0.00550
 24 Cu   -0.00099   -0.01307    0.00760
 25 Cu   -0.00711   -0.02095    0.00349
 26 Cu    0.00674   -0.00443   -0.03367
 27 Cu    0.00258    0.01429   -0.00791
 28 Cu    0.01309   -0.01719   -0.02064
 29 Cu   -0.00405   -0.01431    0.00863
 30 Cu    0.02698   -0.01201    0.00893
 31 Cu   -0.01190    0.00974    0.02181
 32 Cu   -0.03412    0.03292   -0.02768
 33 Cu    0.00648    0.01408    0.01462
 34 Cu    0.03035   -0.01451    0.00765
 35 Cu    0.01524   -0.00651   -0.00282
 36 Cu   -0.00615    0.01925   -0.00300
 37 Cu   -0.02530    0.01222   -0.00647
 38 Cu   -0.01176    0.01266    0.01047
 39 Cu   -0.02135   -0.01779   -0.01062
 40 Cu    0.00610   -0.03438   -0.00906
 41 Cu    0.03675    0.01060   -0.01453
 42 Cu   -0.02267   -0.00983   -0.01538
 43 Cu    0.01753   -0.01921   -0.00818
 44 Cu   -0.00106    0.02909    0.02705
 45 Cu   -0.01677   -0.00850   -0.01460
 46 Cu   -0.02803    0.01320    0.01407
 47 Cu    0.02168    0.02427   -0.01828
 48 Cu   -0.00743   -0.00168    0.01088
 49 Cu   -0.00500    0.01328   -0.03383
 50 Cu   -0.00013   -0.01643    0.03208
 51 Cu   -0.00606   -0.02382    0.03087
 52 Cu    0.01129    0.02387    0.00195
 53 Cu   -0.02446    0.01893   -0.04173
 54 Cl   -0.01504   -0.02999   -0.03398
 55 Cl   -0.00761    0.00454    0.01574
 56 Cl   -0.13157   -0.04154    0.08894
 57 Cl   -0.00126   -0.05967    0.01724
 58 Cl    0.03819    0.00655    0.04068
 59 Cl    0.10977   -0.05616    0.01451
 60 Cl    0.00144   -0.01756   -0.00244
 61 Cl   -0.06082   -0.04301    0.06525
 62 Cl    0.04955    0.02483    0.00828
 63 Cl    0.06788    0.00638    0.02286
 64 Cl    0.00033   -0.05232   -0.02332
 65 Cl   -0.01611   -0.00372    0.00144
 66 Cl   -0.00391    0.03042   -0.00154
 67 Cl   -0.09374    0.09170   -0.01266
 68 Cl    0.12276    0.04091   -0.07576
 69 Cl   -0.02395   -0.02293   -0.01667

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.968472    0.029684   10.007983    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.240995    2.278479    9.972575    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.270547    0.029270    9.988494    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.617259    2.303811    9.979211    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.890756    3.057493   12.107130    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.609878    0.794172   12.124898    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.525296    3.058620   12.092363    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.208623    0.809715   12.100951    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.523371    1.532456   14.252324    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815619    3.808390   14.248513    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.904335    1.549614   14.264248    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201691    3.800183   14.234466    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896627    0.007145   16.381514    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.211103    2.279514   16.413041    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.262712    0.007237   16.389173    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587975    2.280117   16.405070    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.879546    3.057346   18.557522    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583563    0.767796   18.501060    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.523430    3.028958   18.568705    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.191904    0.752059   18.532278    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.514598    1.496765   20.672206    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.822276    3.770083   20.774883    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.843306    1.504786   20.624342    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.190379    3.801117   20.699711    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.545786    4.577634    9.899853    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.868699    4.623088   10.024625    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.233069    5.323877   12.097466    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.817586    5.313944   12.094114    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.133947    6.085113   14.236705    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514712    6.081541   14.248224    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.501168    4.549013   16.383989    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891826    4.546797   16.371528    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.188667    5.270918   18.519356    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.825070    5.274444   18.527020    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.092332    6.056618   20.660242    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.488663    6.082638   20.551014    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.541633    0.063874   10.034943    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.844160    2.269680    9.981238    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.153998    3.051058   12.112831    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.861766    0.811725   12.096802    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.136445    1.548223   14.262526    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.430164    3.810065   14.262062    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.519895    0.010047   16.400995    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.824249    2.288898   16.403883    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.121842    3.048574   18.561491    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802854    0.757470   18.536213    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.103702    1.478917   20.582285    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.411198    3.773155   20.798807    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.189754    4.615370   10.018153    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.447436    5.314312   12.118113    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750116    6.080827   14.220262    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127812    4.554429   16.377290    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.410578    5.265653   18.541456    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.759274    6.035531   20.595258    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.213962    2.431598   22.629146    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.914639    3.803342    8.151690    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.262166    3.849501   25.945526    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.361314    0.790226    4.842577    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.875804    6.078231    5.861940    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.560010   -0.142240   25.896815    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.911838    5.177783   22.567404    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.731337    0.937378    6.718570    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.783944    5.385228    4.821981    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.656370   -1.129806   22.536138    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.104590    2.177807   22.499411    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.405628    3.605060    8.108210    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.667917    0.598411    8.171077    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.497716    6.577655   25.771514    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.638635    3.354427   27.038325    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.934723    2.987297    5.040340    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:52:30 -4670.816477  -2.28
iter:   2 06:53:24 -4682.459315  -1.79  -1.88
iter:   3 06:54:15 -4669.329589  -2.07  -1.65
iter:   4 06:55:02 -4668.684671  -2.82  -2.17
iter:   5 06:55:57 -4667.927588  -3.64  -2.29
iter:   6 06:56:52 -4667.637947  -4.09  -2.58
iter:   7 06:57:47 -4668.684308  -3.43  -2.71
iter:   8 06:58:42 -4667.486125  -4.39  -2.07
iter:   9 06:59:36 -4667.461274  -5.10  -2.63
iter:  10 07:00:32 -4667.530312c -4.26  -2.86
iter:  11 07:01:26 -4667.462381c -5.04  -2.97
iter:  12 07:02:19 -4667.476735c -5.35  -3.22
iter:  13 07:03:31 -4667.454698c -5.19  -3.31
iter:  14 07:04:40 -4667.511194c -4.95  -3.01
iter:  15 07:05:33 -4667.481002c -5.89  -3.12
iter:  16 07:06:27 -4667.463568c -5.85  -3.47
iter:  17 07:07:19 -4667.467231c -6.37  -3.75
iter:  18 07:08:12 -4667.466681c -7.13  -4.15c
iter:  19 07:09:04 -4667.468621c -6.93  -4.06c
iter:  20 07:09:56 -4667.468171c -7.14  -4.18c
iter:  21 07:10:49 -4667.468445c -8.05c -4.49c

Converged after 21 iterations.

Dipole moment: (-26.343023, 13.774817, 1.367570) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +499.231704
Potential:     -530.435502
External:        +0.000000
XC:            -4635.315819
Entropy (-ST):   -0.684986
Local:           -0.606335
--------------------------
Free energy:   -4667.810938
Extrapolated:  -4667.468445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.93001    1.28517
  0   352      1.00467    0.92018
  0   353      1.07193    0.60620
  0   354      1.11136    0.45344

  1   351      0.65865    1.92887
  1   352      0.76227    1.81170
  1   353      0.84672    1.61053
  1   354      0.88512    1.47596


Fermi level: 0.98867

No gap

Forces in eV/Ang:
  0 Cu   -0.00214   -0.01217    0.03203
  1 Cu   -0.03139    0.01109   -0.00794
  2 Cu    0.02096    0.00861    0.03125
  3 Cu   -0.01347    0.00468   -0.00890
  4 Cu    0.03419   -0.01576    0.01774
  5 Cu   -0.01622    0.00781    0.01032
  6 Cu    0.00796    0.01260    0.02192
  7 Cu   -0.00041    0.00994    0.02084
  8 Cu   -0.00684    0.00914   -0.01263
  9 Cu    0.03179    0.00457   -0.02023
 10 Cu   -0.00062   -0.01670    0.00191
 11 Cu    0.01786    0.02926    0.03378
 12 Cu   -0.01068    0.01182   -0.00619
 13 Cu   -0.01993    0.01297   -0.00203
 14 Cu    0.03206    0.03066   -0.01253
 15 Cu   -0.02222    0.03087    0.00051
 16 Cu   -0.01011   -0.03961    0.03786
 17 Cu    0.01407   -0.02638    0.02398
 18 Cu   -0.01416    0.00825    0.00476
 19 Cu    0.00199   -0.01410    0.02018
 20 Cu    0.00613   -0.01339   -0.02327
 21 Cu   -0.04023   -0.00606   -0.02005
 22 Cu    0.02051   -0.00067   -0.00433
 23 Cu    0.00714    0.01236   -0.00805
 24 Cu   -0.00398   -0.01187    0.00251
 25 Cu    0.00026   -0.02097    0.00015
 26 Cu    0.01611   -0.00986   -0.01908
 27 Cu   -0.00121    0.01527   -0.00541
 28 Cu    0.01219   -0.02367   -0.02102
 29 Cu   -0.00452   -0.02479    0.00866
 30 Cu    0.02982   -0.01050    0.02024
 31 Cu   -0.01989    0.01478    0.03624
 32 Cu   -0.01955    0.03263   -0.02008
 33 Cu    0.01881    0.01941    0.02466
 34 Cu    0.02045   -0.02503    0.00492
 35 Cu    0.00705   -0.00474   -0.00917
 36 Cu   -0.00097    0.01644   -0.01751
 37 Cu   -0.02451    0.02183   -0.00717
 38 Cu   -0.00174    0.01581    0.01491
 39 Cu   -0.02942   -0.01776   -0.00126
 40 Cu   -0.00376   -0.03154   -0.01048
 41 Cu    0.03981    0.00370   -0.00942
 42 Cu   -0.03743   -0.00894   -0.01607
 43 Cu   -0.00317   -0.02775   -0.01103
 44 Cu   -0.00921    0.02817    0.02407
 45 Cu   -0.02418    0.01242   -0.02740
 46 Cu   -0.03786    0.02726    0.00306
 47 Cu    0.04693    0.01170   -0.03774
 48 Cu   -0.01256   -0.00691    0.00789
 49 Cu    0.00417    0.00886   -0.03667
 50 Cu   -0.00218   -0.01288    0.03603
 51 Cu   -0.00907   -0.02018    0.03167
 52 Cu    0.01668    0.02611    0.00113
 53 Cu   -0.02295    0.01254   -0.01800
 54 Cl   -0.00975   -0.00447   -0.03091
 55 Cl   -0.00643   -0.00218   -0.00377
 56 Cl   -0.08228   -0.02124    0.05527
 57 Cl   -0.00501   -0.04040   -0.02434
 58 Cl    0.04417    0.01530   -0.00079
 59 Cl    0.08701   -0.04804    0.00897
 60 Cl   -0.00617   -0.02352    0.01789
 61 Cl   -0.05611   -0.02925    0.05193
 62 Cl    0.05089    0.02416   -0.01518
 63 Cl    0.06865    0.00259    0.03518
 64 Cl   -0.01780   -0.03407    0.01569
 65 Cl   -0.01262    0.00240   -0.01117
 66 Cl    0.02047    0.03053    0.00187
 67 Cl   -0.07135    0.09428   -0.03748
 68 Cl    0.07881   -0.00241   -0.02496
 69 Cl   -0.02223   -0.02733   -0.04231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.971272    0.028523   10.012533    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.237327    2.279872    9.972005    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.273134    0.030218    9.982999    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.616350    2.305940    9.976674    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.892116    3.056133   12.107324    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.607378    0.794611   12.124606    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.523824    3.057116   12.096036    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207094    0.812086   12.103133    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.529750    1.531832   14.251815    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817509    3.808466   14.246246    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.907182    1.547623   14.265247    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205445    3.802759   14.237345    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.901504    0.007317   16.383820    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.214953    2.279226   16.413977    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269598    0.008107   16.392306    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.589747    2.283333   16.409913    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.872530    3.056820   18.569130    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578468    0.763979   18.509762    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.514330    3.035129   18.580845    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.186902    0.754338   18.536000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.513165    1.491432   20.675769    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.810209    3.778487   20.774677    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.838119    1.510200   20.626311    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.184679    3.800979   20.713479    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.547505    4.575568    9.904662    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.864729    4.622741   10.024654    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.232918    5.323558   12.091485    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.817783    5.315633   12.095269    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.138214    6.081616   14.234288    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517829    6.079362   14.250747    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505701    4.545115   16.387765    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892260    4.545461   16.374285    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.177948    5.274045   18.514888    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.818411    5.276767   18.529590    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.094587    6.058220   20.664689    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.485239    6.084399   20.556288    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.541368    0.067834   10.034588    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.839598    2.269351    9.979890    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.150838    3.050339   12.114365    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.861608    0.807021   12.095319    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.142022    1.541633   14.262706    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.435984    3.809236   14.259691    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.518811    0.007175   16.398343    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.830796    2.286130   16.406737    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.116509    3.050710   18.574557    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.797527    0.760931   18.534226    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.095365    1.480134   20.593455    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.403458    3.784410   20.802323    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.188884    4.615125   10.019099    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.447227    5.315767   12.116568    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.753328    6.075925   14.225297    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126393    4.548242   16.381297    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.402123    5.269492   18.536806    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.750851    6.036918   20.580083    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.223939    2.429121   22.637181    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.912846    3.810875    8.154127    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.241694    3.840111   25.972289    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.372759    0.777646    4.800547    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.878019    6.090796    5.829145    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.569776   -0.155256   25.909517    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.913241    5.168399   22.570584    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.713008    0.936967    6.720608    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.801587    5.381895    4.782110    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.693191   -1.119661   22.544064    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.113192    2.152247   22.501432    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.399920    3.606853    8.108841    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.662341    0.606372    8.171214    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.502049    6.617594   25.751846    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.648972    3.343373   27.083935    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.932597    2.978310    4.994175    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:12:12 -4667.667360  -2.72
iter:   2 07:13:05 -4668.239494  -2.96  -2.40
iter:   3 07:13:58 -4667.743855  -3.65  -2.46
iter:   4 07:14:50 -4667.654319  -4.31  -2.61
iter:   5 07:15:43 -4667.549666c -4.76  -2.73
iter:   6 07:16:37 -4667.669185c -3.94  -2.85
iter:   7 07:17:29 -4667.483509c -5.27  -2.37
iter:   8 07:18:23 -4667.472644c -5.05  -2.73
iter:   9 07:19:16 -4667.484172c -4.63  -3.08
iter:  10 07:20:08 -4667.478349c -5.50  -2.71
iter:  11 07:21:02 -4667.468439c -5.16  -2.77
iter:  12 07:21:54 -4667.477011c -5.29  -3.01
iter:  13 07:23:14 -4667.479470c -6.35  -3.50
iter:  14 07:24:09 -4667.485275c -5.49  -3.57
iter:  15 07:25:19 -4667.477990c -5.92  -3.63
iter:  16 07:26:14 -4667.476866c -5.82  -3.97
iter:  17 07:27:08 -4667.478402c -7.11  -4.02c
iter:  18 07:28:02 -4667.480039c -6.93  -4.23c
iter:  19 07:28:57 -4667.479003c -6.75  -4.14c
iter:  20 07:29:52 -4667.479099c -7.14  -4.43c
iter:  21 07:30:46 -4667.478963c -7.86c -4.61c

Converged after 21 iterations.

Dipole moment: (-25.818771, 13.458775, 1.362141) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +499.649168
Potential:     -530.770432
External:        +0.000000
XC:            -4635.402819
Entropy (-ST):   -0.687978
Local:           -0.610891
--------------------------
Free energy:   -4667.822952
Extrapolated:  -4667.478963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92900    1.29193
  0   352      1.00660    0.91291
  0   353      1.07199    0.60790
  0   354      1.11002    0.45978

  1   351      0.65930    1.92874
  1   352      0.76746    1.80348
  1   353      0.84868    1.60581
  1   354      0.88363    1.48348


Fermi level: 0.98913

No gap

Forces in eV/Ang:
  0 Cu   -0.03345    0.00242   -0.00004
  1 Cu   -0.02381    0.01010   -0.00165
  2 Cu    0.00032    0.00067    0.05156
  3 Cu   -0.02095   -0.00042    0.00703
  4 Cu    0.01844   -0.00587    0.01741
  5 Cu   -0.00762    0.00657    0.00580
  6 Cu    0.01635    0.01414    0.00526
  7 Cu    0.01011    0.00081    0.01670
  8 Cu   -0.01969    0.00587   -0.00258
  9 Cu    0.04553   -0.01162    0.00177
 10 Cu    0.00521   -0.00950    0.00994
 11 Cu    0.01352    0.00598    0.02580
 12 Cu   -0.02625    0.01363   -0.00750
 13 Cu   -0.02484    0.01633    0.01414
 14 Cu    0.01310    0.02472   -0.02414
 15 Cu   -0.01342    0.00770    0.00639
 16 Cu   -0.00093   -0.02216   -0.00013
 17 Cu    0.01067    0.00676   -0.00056
 18 Cu   -0.00145   -0.01604   -0.03620
 19 Cu    0.00709   -0.00814    0.00975
 20 Cu    0.00806    0.01730   -0.03493
 21 Cu    0.00144   -0.03500   -0.01407
 22 Cu    0.01285   -0.01911    0.01486
 23 Cu   -0.00106    0.02135   -0.01627
 24 Cu   -0.01027   -0.00185   -0.00383
 25 Cu    0.00665   -0.00398    0.00643
 26 Cu    0.01968   -0.00798    0.01117
 27 Cu   -0.00450    0.00581   -0.00487
 28 Cu    0.00389   -0.01303   -0.00419
 29 Cu   -0.00163   -0.02237   -0.00101
 30 Cu    0.01585   -0.00354    0.01515
 31 Cu   -0.01598    0.00690    0.03103
 32 Cu    0.02177    0.01090    0.01363
 33 Cu    0.02507    0.01927    0.02941
 34 Cu   -0.00347   -0.02735    0.01657
 35 Cu   -0.00283   -0.00783   -0.00620
 36 Cu   -0.00363   -0.00244   -0.02265
 37 Cu   -0.00610    0.02292    0.00652
 38 Cu    0.01191    0.01256    0.00440
 39 Cu   -0.02426   -0.00140    0.00500
 40 Cu   -0.01524    0.00039   -0.00478
 41 Cu    0.01660   -0.01021    0.00760
 42 Cu   -0.02430    0.00667   -0.00779
 43 Cu   -0.03202   -0.02072   -0.00974
 44 Cu   -0.01279    0.01661   -0.00218
 45 Cu   -0.01816    0.03297   -0.02147
 46 Cu   -0.02074    0.03342   -0.02177
 47 Cu    0.04346   -0.02480   -0.01904
 48 Cu   -0.01636   -0.00881    0.00435
 49 Cu    0.00600   -0.00266   -0.03014
 50 Cu   -0.00009    0.00618    0.00683
 51 Cu   -0.00190   -0.00374    0.00782
 52 Cu    0.01653    0.00953    0.00678
 53 Cu    0.01132    0.00120    0.01274
 54 Cl    0.00510    0.00915   -0.03410
 55 Cl   -0.00505   -0.00705   -0.05093
 56 Cl    0.13304    0.04834   -0.10346
 57 Cl   -0.01071   -0.02306   -0.01304
 58 Cl    0.02125   -0.02944   -0.02720
 59 Cl   -0.01659   -0.03260    0.01190
 60 Cl   -0.00529   -0.01257    0.01684
 61 Cl   -0.01823    0.00739    0.05624
 62 Cl    0.02946   -0.02787   -0.01744
 63 Cl    0.01777   -0.03108    0.02928
 64 Cl   -0.03643   -0.00215    0.03233
 65 Cl   -0.00346    0.01144   -0.02839
 66 Cl    0.04428    0.02614   -0.02911
 67 Cl   -0.01113    0.05683   -0.03466
 68 Cl   -0.10178   -0.04184    0.08882
 69 Cl   -0.00416   -0.00166   -0.04177

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.968172    0.028038   10.016106    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.233274    2.281426    9.974101    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.274404    0.030381    9.991433    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.613951    2.306228    9.977534    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.896004    3.054474   12.111868    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.605965    0.796569   12.127538    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.525847    3.058280   12.099308    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.208927    0.812465   12.105726    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.529240    1.532129   14.252019    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823537    3.807790   14.245703    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.908313    1.544892   14.268194    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.208788    3.804026   14.242948    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.899416    0.008342   16.385139    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.210654    2.281687   16.416093    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272947    0.010187   16.389878    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586730    2.286916   16.411686    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.868605    3.055448   18.572945    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578330    0.764195   18.509584    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510877    3.036958   18.579393    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.186215    0.754632   18.538258    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.511546    1.492648   20.671317    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.805366    3.776937   20.772036    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.840766    1.506789   20.627237    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.181517    3.801863   20.714131    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.546238    4.573653    9.907081    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.864059    4.621000   10.026429    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.234655    5.322107   12.093274    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.817385    5.317355   12.096095    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.140448    6.078765   14.232795    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.519114    6.076103   14.252424    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510477    4.542419   16.391177    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890630    4.547639   16.379148    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.176995    5.277516   18.514302    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.820284    5.280876   18.535685    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.098612    6.053419   20.673312    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.484723    6.085041   20.555857    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.541234    0.069023   10.030628    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.837153    2.271288    9.981472    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.151715    3.051901   12.116105    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.858155    0.805376   12.096506    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.141634    1.538576   14.262070    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439986    3.807460   14.260767    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.513065    0.007579   16.397618    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.828443    2.281940   16.405871    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.111636    3.053352   18.577294    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.794068    0.764286   18.529761    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.092021    1.484191   20.591487    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.407249    3.784434   20.800711    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.187096    4.614329   10.020774    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.448993    5.315999   12.113578    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.753208    6.074076   14.228809    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125733    4.546427   16.385073    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.401012    5.272220   18.539213    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.750328    6.039648   20.580842    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.228764    2.430048   22.632699    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.910822    3.815280    8.150579    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.239755    3.835154   25.978017    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.375273    0.772954    4.778936    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.880973    6.095883    5.809733    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.574882   -0.158316   25.917206    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.912647    5.161626   22.570820    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.701783    0.936613    6.722863    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.813006    5.376734    4.759402    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.706306   -1.120384   22.554843    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.106479    2.143445   22.506169    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.401377    3.607312    8.108041    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.665973    0.612023    8.170602    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.502161    6.638291   25.735076    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.649723    3.338386   27.103845    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.932980    2.971028    4.967049    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:32:10 -4667.632439  -3.24
iter:   2 07:33:05 -4667.964399  -3.45  -2.69
iter:   3 07:33:58 -4667.504619  -4.41  -2.25
iter:   4 07:34:53 -4667.493687  -4.46  -2.89
iter:   5 07:36:01 -4667.483706c -5.26  -3.22
iter:   6 07:37:21 -4667.486871c -4.96  -3.35
iter:   7 07:39:04 -4667.495802c -5.43  -3.60
iter:   8 07:40:09 -4667.486560c -6.04  -3.55
iter:   9 07:41:02 -4667.486625c -5.94  -3.72
iter:  10 07:41:57 -4667.487510c -7.09  -3.98
iter:  11 07:42:51 -4667.486402c -6.12  -4.10c
iter:  12 07:43:45 -4667.487227c -7.41c -4.37c

Converged after 12 iterations.

Dipole moment: (-26.158151, 12.742951, 1.357250) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +499.022059
Potential:     -530.272346
External:        +0.000000
XC:            -4635.264502
Entropy (-ST):   -0.688969
Local:           -0.627953
--------------------------
Free energy:   -4667.831712
Extrapolated:  -4667.487227

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92684    1.28968
  0   352      1.00414    0.91192
  0   353      1.06937    0.60775
  0   354      1.10722    0.46032

  1   351      0.65531    1.92965
  1   352      0.76653    1.80040
  1   353      0.84681    1.60332
  1   354      0.88049    1.48534


Fermi level: 0.98648

No gap

Forces in eV/Ang:
  0 Cu   -0.02611    0.00700   -0.01039
  1 Cu   -0.01323    0.01096   -0.00916
  2 Cu    0.00497    0.00672    0.00982
  3 Cu   -0.01793   -0.00052    0.00623
  4 Cu    0.00389    0.00248    0.01035
  5 Cu    0.00135    0.00243    0.00959
  6 Cu    0.01102    0.00707    0.00069
  7 Cu    0.00277   -0.00603    0.00056
  8 Cu   -0.01777    0.00417    0.00619
  9 Cu    0.02886   -0.01311    0.01619
 10 Cu    0.00154   -0.00391    0.00793
 11 Cu    0.00700   -0.00104    0.01936
 12 Cu   -0.01510    0.00387   -0.00943
 13 Cu   -0.01576    0.00913    0.01298
 14 Cu   -0.00968    0.00544   -0.00955
 15 Cu   -0.00822   -0.00383    0.00384
 16 Cu    0.00608   -0.00611   -0.01104
 17 Cu   -0.00334    0.01370    0.00817
 18 Cu   -0.00331   -0.00626   -0.03241
 19 Cu    0.00244   -0.01174    0.00482
 20 Cu   -0.00368    0.01715   -0.00539
 21 Cu    0.01765   -0.02463   -0.00275
 22 Cu   -0.00203   -0.01470    0.01892
 23 Cu    0.01029    0.00966   -0.00149
 24 Cu   -0.01546    0.00515   -0.01840
 25 Cu    0.01478   -0.00176   -0.00775
 26 Cu    0.00761   -0.00440    0.02249
 27 Cu    0.00418    0.00475   -0.00144
 28 Cu   -0.00177   -0.00872    0.00952
 29 Cu    0.00096   -0.01591   -0.00150
 30 Cu   -0.00297    0.01165    0.01157
 31 Cu   -0.00455    0.00988    0.02309
 32 Cu    0.02002    0.00340    0.01597
 33 Cu    0.01362    0.00960    0.01100
 34 Cu   -0.00713   -0.01544    0.02140
 35 Cu   -0.00620   -0.00784    0.01574
 36 Cu   -0.01103   -0.00336   -0.01345
 37 Cu   -0.00042    0.01326    0.00127
 38 Cu    0.01655    0.00324    0.00200
 39 Cu   -0.01228    0.00652    0.00472
 40 Cu   -0.00993    0.01007   -0.00105
 41 Cu    0.01141   -0.00569    0.01066
 42 Cu   -0.00491    0.00122   -0.00498
 43 Cu   -0.02847   -0.00370   -0.01292
 44 Cu    0.00007    0.01258   -0.01787
 45 Cu    0.00117    0.01271   -0.00443
 46 Cu   -0.00614    0.00324   -0.03518
 47 Cu    0.02224   -0.02263   -0.00428
 48 Cu   -0.01516   -0.00222   -0.00552
 49 Cu    0.00272   -0.00545   -0.01219
 50 Cu    0.00170    0.00855   -0.00509
 51 Cu   -0.00267    0.00863   -0.00319
 52 Cu    0.02350    0.00335    0.00555
 53 Cu    0.00715    0.00102    0.02192
 54 Cl   -0.00130    0.01938   -0.02725
 55 Cl   -0.00438   -0.00904   -0.00287
 56 Cl    0.04474    0.01284   -0.03416
 57 Cl   -0.00455   -0.03121   -0.04192
 58 Cl    0.02716   -0.00949   -0.03180
 59 Cl   -0.09213   -0.03370    0.02019
 60 Cl   -0.01293   -0.00165   -0.01576
 61 Cl   -0.02536    0.01207    0.06518
 62 Cl    0.02692   -0.04266   -0.01063
 63 Cl    0.01614   -0.03650   -0.03231
 64 Cl   -0.00320    0.02032   -0.02815
 65 Cl   -0.00935    0.01139   -0.00717
 66 Cl    0.01470    0.00439    0.02406
 67 Cl    0.04809    0.07294   -0.05707
 68 Cl    0.02640    0.00102    0.01966
 69 Cl    0.00103    0.03552   -0.02705

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.955768    0.026100   10.030399    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.217062    2.287641    9.982484    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279484    0.031032   10.025169    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.604357    2.307383    9.980976    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.911558    3.047838   12.130043    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.600314    0.804403   12.139265    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.533938    3.062934   12.112398    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.216260    0.813982   12.116094    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.527199    1.533317   14.252836    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.847651    3.805083   14.243533    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.912840    1.533967   14.279981    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.222161    3.809096   14.265357    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891063    0.012441   16.390418    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193458    2.291530   16.424559    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.286340    0.018503   16.380163    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.574662    2.301246   16.418779    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.852906    3.049958   18.588204    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.577776    0.765058   18.508871    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.497065    3.044273   18.573584    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.183469    0.755806   18.547288    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.505068    1.497510   20.653507    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.785995    3.770738   20.761472    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.851353    1.493145   20.630939    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.168869    3.805400   20.716739    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.541168    4.565994    9.916755    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.861378    4.614038   10.033528    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.241605    5.316307   12.100432    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.815791    5.324243   12.099398    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.149385    6.067360   14.226822    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.524253    6.063067   14.259135    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.529577    4.531635   16.404823    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.884109    4.556350   16.398599    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.173180    5.291402   18.511958    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.827778    5.297313   18.560065    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.114714    6.034212   20.707803    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.482660    6.087610   20.554134    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.540698    0.073782   10.014788    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.827370    2.279034    9.987802    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.155223    3.058147   12.123064    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.844344    0.798797   12.101255    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.140084    1.526348   14.259525    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.455994    3.800354   14.265068    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.490082    0.009193   16.394716    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819030    2.265178   16.402407    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.092145    3.063923   18.588244    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.780234    0.777702   18.511902    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.078647    1.500418   20.583611    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.422410    3.784530   20.794261    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.179944    4.611145   10.027477    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.456057    5.316929   12.101618    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.752726    6.066678   14.242857    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123094    4.539168   16.400177    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.396568    5.283134   18.548841    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.748235    6.050570   20.583878    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.248068    2.433753   22.614770    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.902726    3.832898    8.136384    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.232001    3.815323   26.000928    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.385325    0.754183    4.692490    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.892789    6.116228    5.732081    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.595305   -0.170556   25.947964    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.910269    5.134534   22.571763    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.656885    0.935199    6.731885    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.858685    5.356088    4.668573    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.758765   -1.123277   22.597960    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.079630    2.108237   22.525118    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.407208    3.609146    8.104841    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.680501    0.634628    8.168156    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.502612    6.721078   25.667996    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.652727    3.318438   27.183488    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.934508    2.941902    4.858545    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:45:10 -4669.118284  -2.03
iter:   2 07:46:04 -4670.914417  -2.36  -2.16
iter:   3 07:46:58 -4667.871555  -3.58  -1.88
iter:   4 07:47:52 -4667.635193  -3.27  -2.43
iter:   5 07:48:46 -4667.476432  -4.06  -2.54
iter:   6 07:49:39 -4667.463462c -3.95  -2.72
iter:   7 07:50:34 -4667.537225c -4.25  -2.72
iter:   8 07:51:27 -4667.471912c -4.74  -2.87
iter:   9 07:52:21 -4667.502203c -4.17  -3.09
iter:  10 07:53:15 -4667.447549c -5.03  -2.60
iter:  11 07:54:09 -4667.453480c -5.38  -3.13
iter:  12 07:55:03 -4667.466976c -5.34  -3.40
iter:  13 07:55:57 -4667.460736c -5.41  -3.42
iter:  14 07:56:51 -4667.459087c -5.47  -3.75
iter:  15 07:57:45 -4667.457552c -6.06  -3.96
iter:  16 07:58:37 -4667.458204c -6.59  -4.13c
iter:  17 07:59:32 -4667.457818c -6.99  -4.21c
iter:  18 08:00:25 -4667.457339c -7.19  -4.34c
iter:  19 08:01:19 -4667.457901c -7.85c -4.39c

Converged after 19 iterations.

Dipole moment: (-28.319931, 8.310140, 1.325224) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +496.873147
Potential:     -528.659468
External:        +0.000000
XC:            -4634.700596
Entropy (-ST):   -0.694475
Local:           -0.623746
--------------------------
Free energy:   -4667.805138
Extrapolated:  -4667.457901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.91557    1.28355
  0   352      0.99220    0.90864
  0   353      1.05641    0.60930
  0   354      1.09371    0.46355

  1   351      0.63639    1.93382
  1   352      0.76198    1.78547
  1   353      0.83851    1.58948
  1   354      0.86670    1.48987


Fermi level: 0.97388

No gap

Forces in eV/Ang:
  0 Cu    0.00260    0.02405   -0.04221
  1 Cu    0.02957    0.00856   -0.02428
  2 Cu    0.00927    0.01855   -0.11262
  3 Cu   -0.00897    0.00394    0.01949
  4 Cu   -0.04603    0.03298   -0.02516
  5 Cu    0.03702   -0.02064    0.01551
  6 Cu   -0.00428   -0.00898   -0.02372
  7 Cu   -0.03021   -0.02955   -0.06022
  8 Cu   -0.01077   -0.00142    0.03178
  9 Cu   -0.03569   -0.02406    0.06378
 10 Cu   -0.01305    0.01610   -0.00142
 11 Cu   -0.01096   -0.03655   -0.01304
 12 Cu    0.02553   -0.02634   -0.00768
 13 Cu    0.01682   -0.02518    0.01770
 14 Cu   -0.09044   -0.05742    0.04038
 15 Cu    0.00919   -0.05565   -0.00134
 16 Cu    0.03371    0.05041   -0.05317
 17 Cu   -0.04904    0.05082    0.02613
 18 Cu   -0.00503    0.01484   -0.01159
 19 Cu   -0.01086   -0.01533   -0.01380
 20 Cu   -0.04849    0.00727    0.08234
 21 Cu    0.07994    0.01997    0.04065
 22 Cu   -0.05139   -0.00444    0.04467
 23 Cu    0.05177   -0.02463    0.03786
 24 Cu   -0.03191    0.03165   -0.04301
 25 Cu    0.04409    0.01013   -0.05255
 26 Cu   -0.02525    0.00716    0.05570
 27 Cu    0.02810   -0.00757    0.00214
 28 Cu   -0.02250    0.00922    0.04868
 29 Cu    0.01787    0.00973   -0.01365
 30 Cu   -0.06880    0.06943   -0.00149
 31 Cu    0.03162    0.01408   -0.01083
 32 Cu    0.01774   -0.03075    0.03527
 33 Cu   -0.02012   -0.03096   -0.05695
 34 Cu   -0.02923    0.03824    0.04029
 35 Cu   -0.00898   -0.01235    0.11510
 36 Cu   -0.04204   -0.01311    0.01514
 37 Cu    0.02001   -0.01461   -0.00203
 38 Cu    0.02992   -0.02987   -0.02012
 39 Cu    0.03865    0.04117    0.00643
 40 Cu    0.00741    0.05179    0.01075
 41 Cu   -0.01075    0.00520    0.02313
 42 Cu    0.05875   -0.00846    0.00904
 43 Cu   -0.01839    0.06505   -0.02590
 44 Cu    0.03887    0.00256   -0.08575
 45 Cu    0.06080   -0.04644    0.06611
 46 Cu    0.04399   -0.10336   -0.08130
 47 Cu   -0.05822   -0.02294    0.05006
 48 Cu   -0.01467    0.01921   -0.03945
 49 Cu   -0.01372   -0.01849    0.05538
 50 Cu    0.00623    0.02620   -0.06000
 51 Cu   -0.00524    0.05562   -0.04013
 52 Cu    0.03967   -0.02332    0.01658
 53 Cu   -0.01379   -0.00222    0.05970
 54 Cl    0.00105    0.03638    0.04651
 55 Cl    0.00090   -0.01276    0.07094
 56 Cl   -0.24583   -0.06883    0.16264
 57 Cl   -0.00178   -0.03640    0.00843
 58 Cl    0.04037    0.00576    0.02981
 59 Cl   -0.18516   -0.05704    0.02779
 60 Cl   -0.01416    0.02499   -0.07228
 61 Cl   -0.02327   -0.05809    0.03941
 62 Cl   -0.00670   -0.11090    0.01470
 63 Cl   -0.01418   -0.02561   -0.17976
 64 Cl    0.05723    0.04802   -0.12336
 65 Cl   -0.00865    0.01658    0.01737
 66 Cl   -0.00954   -0.01977    0.06904
 67 Cl    0.15551    0.01861   -0.03736
 68 Cl    0.27889    0.12381   -0.21222
 69 Cl    0.00985    0.12026    0.00648

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.965276    0.027586   10.019443    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.229489    2.282877    9.976058    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.275590    0.030533    9.999309    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.611711    2.306498    9.978338    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899635    3.052925   12.116111    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.604646    0.798398   12.130276    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.527736    3.059366   12.102364    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.210639    0.812819   12.108146    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.528763    1.532406   14.252210    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.829167    3.807158   14.245197    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.909370    1.542341   14.270946    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.211910    3.805210   14.248179    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897466    0.009299   16.386372    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206640    2.283985   16.418070    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276073    0.012128   16.387610    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583913    2.290261   16.413342    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.864940    3.054166   18.576507    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578200    0.764397   18.509418    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507653    3.038666   18.578037    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.185574    0.754906   18.540366    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.510034    1.493783   20.667159    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.800844    3.775490   20.769570    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.843238    1.503604   20.628101    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.178565    3.802689   20.714740    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.545054    4.571865    9.909339    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.863433    4.619375   10.028086    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.236278    5.320753   12.094945    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.817013    5.318963   12.096866    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.142535    6.076102   14.231400    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520313    6.073060   14.253991    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.514936    4.539902   16.394362    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889107    4.549672   16.383689    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.176104    5.280758   18.513755    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.822034    5.284713   18.541377    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.102371    6.048935   20.681364    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.484242    6.085641   20.555455    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.541109    0.070134   10.026930    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.834869    2.273096    9.982950    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.152534    3.053359   12.117729    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.854931    0.803840   12.097615    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.141273    1.535721   14.261476    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.443723    3.805801   14.261771    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507700    0.007956   16.396940    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.826245    2.278026   16.405062    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.107086    3.055820   18.579851    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.790839    0.767418   18.525592    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.088899    1.487979   20.589648    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.410788    3.784456   20.799205    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.185426    4.613586   10.022339    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.450642    5.316216   12.110786    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.753095    6.072349   14.232088    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125117    4.544732   16.388599    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.399975    5.274768   18.541461    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.749839    6.042198   20.581551    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.233271    2.430913   22.628513    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.908932    3.819393    8.147265    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.237945    3.830524   25.983366    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.377619    0.768572    4.758755    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.883732    6.100632    5.791605    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.579650   -0.161173   25.924387    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.912092    5.155301   22.571040    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.691301    0.936283    6.724969    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.823670    5.371914    4.738198    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.718553   -1.121060   22.564909    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.100211    2.135225   22.510593    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.402739    3.607740    8.107294    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.669365    0.617300    8.170031    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.502267    6.657617   25.719416    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.650425    3.333729   27.122438    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.933336    2.964229    4.941718    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:02:44 -4669.142977  -2.24
iter:   2 08:03:37 -4674.463099  -2.05  -2.00
iter:   3 08:04:40 -4669.028034  -2.35  -1.85
iter:   4 08:05:39 -4668.644217  -2.96  -2.21
iter:   5 08:06:45 -4668.015073  -3.84  -2.32
iter:   6 08:07:40 -4667.537260  -3.66  -2.56
iter:   7 08:08:34 -4667.503019  -4.08  -2.82
iter:   8 08:09:27 -4667.515076c -5.17  -2.65
iter:   9 08:10:21 -4667.520066c -4.26  -2.94
iter:  10 08:11:16 -4667.494367c -4.69  -3.06
iter:  11 08:12:07 -4667.489781c -4.93  -3.19
iter:  12 08:13:02 -4667.480725c -4.74  -3.25
iter:  13 08:13:57 -4667.497882c -5.65  -3.33
iter:  14 08:14:50 -4667.491587c -6.65  -3.49
iter:  15 08:15:44 -4667.486715c -5.32  -3.71
iter:  16 08:16:38 -4667.487505c -6.71  -3.92
iter:  17 08:17:31 -4667.491651c -6.13  -4.00c
iter:  18 08:18:26 -4667.488111c -6.51  -3.86
iter:  19 08:19:21 -4667.488615c -6.94  -4.22c
iter:  20 08:20:13 -4667.489085c -7.10  -4.40c
iter:  21 08:21:08 -4667.488664c -7.57c -4.52c

Converged after 21 iterations.

Dipole moment: (-26.553939, 11.925938, 1.349257) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +498.422009
Potential:     -529.832387
External:        +0.000000
XC:            -4635.131056
Entropy (-ST):   -0.691070
Local:           -0.601695
--------------------------
Free energy:   -4667.834199
Extrapolated:  -4667.488664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92366    1.28951
  0   352      1.00083    0.91239
  0   353      1.06584    0.60908
  0   354      1.10343    0.46237

  1   351      0.65045    1.93076
  1   352      0.76602    1.79550
  1   353      0.84518    1.59827
  1   354      0.87695    1.48658


Fermi level: 0.98327

No gap

Forces in eV/Ang:
  0 Cu   -0.02018    0.01063   -0.01450
  1 Cu   -0.00348    0.01013   -0.01042
  2 Cu    0.00689    0.00866   -0.01464
  3 Cu   -0.01573    0.00203    0.01341
  4 Cu   -0.00603    0.00912    0.00081
  5 Cu    0.00991   -0.00461    0.00945
  6 Cu    0.00703    0.00397   -0.00580
  7 Cu   -0.00334   -0.01133   -0.01208
  8 Cu   -0.01675    0.00201    0.00908
  9 Cu    0.01427   -0.01515    0.02496
 10 Cu   -0.00093    0.00074    0.00401
 11 Cu    0.00407   -0.00949    0.01069
 12 Cu   -0.00624   -0.00379   -0.01021
 13 Cu   -0.00790    0.00114    0.01380
 14 Cu   -0.02888   -0.00919   -0.00115
 15 Cu   -0.00491   -0.01591    0.00141
 16 Cu    0.01121    0.00932   -0.01938
 17 Cu   -0.01407    0.02195    0.01028
 18 Cu   -0.00204   -0.00229   -0.02681
 19 Cu   -0.00018   -0.01383    0.00178
 20 Cu   -0.01522    0.01529    0.01188
 21 Cu    0.03280   -0.01481    0.00738
 22 Cu   -0.01242   -0.01308    0.02640
 23 Cu    0.01763    0.00256    0.00851
 24 Cu   -0.01860    0.01197   -0.01728
 25 Cu    0.02015    0.00162   -0.01480
 26 Cu    0.00133   -0.00207    0.02857
 27 Cu    0.00936    0.00067   -0.00133
 28 Cu   -0.00604   -0.00521    0.01623
 29 Cu    0.00548   -0.01150   -0.00578
 30 Cu   -0.01806    0.02609    0.00674
 31 Cu    0.00329    0.01109    0.01269
 32 Cu    0.01910   -0.00414    0.02042
 33 Cu    0.00572    0.00071   -0.00520
 34 Cu   -0.01151   -0.00163    0.02610
 35 Cu   -0.00576   -0.01017    0.04215
 36 Cu   -0.01833   -0.00639   -0.00863
 37 Cu    0.00375    0.00683    0.00178
 38 Cu    0.01845   -0.00373   -0.00411
 39 Cu   -0.00182    0.01419    0.00569
 40 Cu   -0.00539    0.01950    0.00014
 41 Cu    0.00659   -0.00246    0.01242
 42 Cu    0.01068   -0.00097   -0.00298
 43 Cu   -0.02700    0.01216   -0.01810
 44 Cu    0.00632    0.01223   -0.03492
 45 Cu    0.01289    0.00050    0.01221
 46 Cu    0.00327   -0.02013   -0.04367
 47 Cu    0.00422   -0.02241    0.00713
 48 Cu   -0.01461    0.00290   -0.01254
 49 Cu   -0.00150   -0.00758    0.00400
 50 Cu    0.00253    0.01276   -0.02018
 51 Cu   -0.00243    0.01998   -0.01357
 52 Cu    0.02574   -0.00301    0.00918
 53 Cu    0.00084   -0.00015    0.02858
 54 Cl   -0.00112    0.01895    0.00206
 55 Cl   -0.00121   -0.00605    0.01223
 56 Cl   -0.03714   -0.00287    0.01635
 57 Cl   -0.00767   -0.02749    0.00116
 58 Cl    0.01371   -0.03913   -0.01007
 59 Cl   -0.11783   -0.03297    0.01585
 60 Cl   -0.01285   -0.00218   -0.01496
 61 Cl   -0.01111    0.00310    0.06784
 62 Cl    0.01752   -0.06341    0.00488
 63 Cl    0.00787   -0.02849   -0.05617
 64 Cl    0.00524    0.02267   -0.03237
 65 Cl   -0.00696    0.01306   -0.00005
 66 Cl    0.01730    0.00556    0.02887
 67 Cl    0.09405    0.03707   -0.03191
 68 Cl    0.05798    0.02777   -0.03328
 69 Cl    0.00105    0.04668   -0.00958

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.956544    0.027289   10.019153    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.223503    2.287176    9.974271    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.273135    0.031056   10.000275    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.605326    2.307987    9.974947    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.898222    3.054053   12.115148    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.602711    0.801707   12.129130    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.527507    3.061663   12.100584    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.210518    0.813238   12.104537    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.528914    1.534461   14.250731    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.834363    3.808038   14.243144    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.911500    1.542792   14.269018    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.214390    3.806344   14.246584    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898256    0.010325   16.382367    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205785    2.287714   16.416751    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279224    0.012574   16.381817    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585300    2.292449   16.411790    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.864422    3.057878   18.576430    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.579679    0.768025   18.506321    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508043    3.041347   18.569837    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.187443    0.756498   18.536305    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.509499    1.497451   20.657580    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.801028    3.774266   20.765719    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.846075    1.498670   20.626619    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.178516    3.802432   20.715660    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.538706    4.572759    9.906445    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.860076    4.619692   10.025546    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.235537    5.321401   12.095464    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.815070    5.321860   12.094647    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.144620    6.076890   14.229498    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.522481    6.073191   14.249855    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.520084    4.540996   16.390552    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891997    4.553625   16.383674    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.181005    5.282878   18.511738    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.825521    5.288874   18.540391    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.105957    6.045850   20.682735    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.485367    6.084081   20.556476    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.535295    0.071503   10.015991    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.830880    2.273757    9.983102    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.152338    3.055673   12.115143    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.850407    0.804892   12.095524    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.141325    1.537679   14.258526    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.446024    3.806376   14.260283    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509042    0.009696   16.393760    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.827099    2.277424   16.401409    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.106880    3.059718   18.578567    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.793553    0.768156   18.521625    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.091159    1.488589   20.582611    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.414973    3.779999   20.808080    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.179804    4.615029   10.020176    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.449168    5.318036   12.105933    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.754148    6.073437   14.228153    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128500    4.547066   16.387472    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.403105    5.276205   18.541840    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.751237    6.044404   20.579795    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.229748    2.418074   22.631973    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.901833    3.826630    8.144207    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.247900    3.832016   25.981290    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.378796    0.757240    4.770255    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.895578    6.081870    5.811316    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.561892   -0.185285   25.954151    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.917261    5.151018   22.570359    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.672379    0.924850    6.767466    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.849025    5.350615    4.754042    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.722725   -1.147738   22.561965    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.102145    2.123245   22.509947    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.390144    3.611486    8.108212    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.671105    0.625218    8.170885    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.492297    6.696831   25.733302    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.658039    3.349357   27.119122    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.918857    2.961781    4.951378    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:22:30 -4667.648862  -2.97
iter:   2 08:23:28 -4668.149012  -3.21  -2.58
iter:   3 08:24:36 -4667.543994  -3.88  -2.39
iter:   4 08:25:43 -4667.542021  -5.38  -2.96
iter:   5 08:26:57 -4667.491263c -4.70  -2.96
iter:   6 08:28:12 -4667.498289c -5.06  -2.87
iter:   7 08:29:07 -4667.504220c -4.99  -3.36
iter:   8 08:30:01 -4667.504563c -5.20  -3.39
iter:   9 08:30:55 -4667.503068c -5.74  -3.58
iter:  10 08:31:50 -4667.496600c -5.86  -3.66
iter:  11 08:32:44 -4667.498653c -6.62  -3.62
iter:  12 08:33:39 -4667.497123c -6.00  -3.93
iter:  13 08:34:42 -4667.497888c -7.41c -3.98
iter:  14 08:35:36 -4667.501110c -6.28  -4.08c
iter:  15 08:36:29 -4667.499385c -6.53  -3.91
iter:  16 08:37:35 -4667.498896c -7.22  -4.47c
iter:  17 08:38:29 -4667.498714c -7.82c -4.65c

Converged after 17 iterations.

Dipole moment: (-27.196841, 10.089884, 1.351859) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +497.603528
Potential:     -529.195245
External:        +0.000000
XC:            -4634.944434
Entropy (-ST):   -0.688940
Local:           -0.618092
--------------------------
Free energy:   -4667.843184
Extrapolated:  -4667.498714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92279    1.28560
  0   352      0.99989    0.90850
  0   353      1.06420    0.60872
  0   354      1.10125    0.46397

  1   351      0.65097    1.92925
  1   352      0.76350    1.79695
  1   353      0.84279    1.60038
  1   354      0.87629    1.48250


Fermi level: 0.98154

No gap

Forces in eV/Ang:
  0 Cu    0.00721    0.01727   -0.00696
  1 Cu   -0.00041   -0.00375   -0.00720
  2 Cu   -0.00180    0.01044   -0.01793
  3 Cu   -0.00620    0.00811    0.02220
  4 Cu   -0.00260    0.00962   -0.00402
  5 Cu    0.00854   -0.00969    0.01059
  6 Cu    0.00257    0.00244   -0.00403
  7 Cu   -0.00828   -0.00684   -0.01684
  8 Cu   -0.01563    0.00019    0.00695
  9 Cu   -0.00119   -0.01251    0.02242
 10 Cu   -0.00769    0.00262    0.00282
 11 Cu    0.00041   -0.00846    0.01477
 12 Cu   -0.00103    0.00064   -0.00150
 13 Cu   -0.00360   -0.00847    0.00892
 14 Cu   -0.03275   -0.00510    0.01242
 15 Cu   -0.00784   -0.01524   -0.00104
 16 Cu    0.01728   -0.00137   -0.01003
 17 Cu   -0.00960    0.00873    0.01277
 18 Cu   -0.00037   -0.00030   -0.00611
 19 Cu   -0.00148   -0.01692    0.00589
 20 Cu   -0.00953    0.00084    0.02174
 21 Cu    0.03847   -0.01286    0.00831
 22 Cu   -0.01655   -0.00008    0.02023
 23 Cu    0.02583   -0.00245    0.00042
 24 Cu   -0.00970    0.01089   -0.01536
 25 Cu    0.00919    0.01134   -0.00009
 26 Cu   -0.00334    0.00064    0.01251
 27 Cu    0.01255   -0.00585    0.00077
 28 Cu   -0.00682   -0.00474    0.01198
 29 Cu    0.00271   -0.00606    0.00096
 30 Cu   -0.02681    0.02879    0.01079
 31 Cu    0.00161    0.00410    0.00767
 32 Cu    0.01267   -0.00319    0.02295
 33 Cu   -0.00192   -0.00233   -0.00607
 34 Cu   -0.01324    0.00743    0.01623
 35 Cu   -0.00497   -0.00558    0.03023
 36 Cu   -0.01298   -0.00086    0.00541
 37 Cu   -0.00060    0.00634    0.00227
 38 Cu    0.01501   -0.00625   -0.00256
 39 Cu    0.00706    0.01211   -0.00439
 40 Cu    0.00056    0.01276    0.00100
 41 Cu    0.01010    0.00239    0.01378
 42 Cu    0.01062   -0.00008    0.00111
 43 Cu   -0.02017    0.01954   -0.01103
 44 Cu    0.01395    0.00873   -0.03583
 45 Cu    0.00782   -0.00099    0.00684
 46 Cu    0.00403   -0.00897   -0.00496
 47 Cu   -0.00985   -0.02318   -0.00371
 48 Cu   -0.00660    0.00502   -0.00894
 49 Cu   -0.00113   -0.00615    0.00517
 50 Cu    0.00025    0.01238   -0.01258
 51 Cu   -0.00540    0.01504   -0.01059
 52 Cu    0.02156    0.00052    0.00798
 53 Cu    0.00012   -0.00170    0.02968
 54 Cl   -0.00062    0.00556   -0.03591
 55 Cl    0.00057   -0.01842   -0.00350
 56 Cl   -0.00483    0.01202   -0.01334
 57 Cl   -0.00684   -0.03695    0.00590
 58 Cl    0.05776    0.02259    0.02961
 59 Cl    0.09083   -0.04144   -0.00778
 60 Cl   -0.01271   -0.00010   -0.01399
 61 Cl   -0.04568   -0.07266    0.03467
 62 Cl    0.02158   -0.02091   -0.00164
 63 Cl    0.00935   -0.01172   -0.05022
 64 Cl    0.01004    0.02754   -0.04292
 65 Cl   -0.01019    0.00781   -0.01167
 66 Cl    0.00356    0.00531    0.00889
 67 Cl   -0.08219    0.03607   -0.01891
 68 Cl    0.00819    0.01910   -0.00569
 69 Cl   -0.00949    0.02908   -0.01961

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.921618    0.026100   10.017992    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.199557    2.304373    9.967124    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.263313    0.033150   10.004139    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.579787    2.313945    9.961385    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.892568    3.058566   12.111297    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.594970    0.814942   12.124546    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.526590    3.070848   12.093465    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.210036    0.814915   12.090102    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.529515    1.542682   14.244816    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.855149    3.811561   14.234935    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.920020    1.544597   14.261308    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.224312    3.810882   14.240205    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.901419    0.014429   16.366345    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202367    2.302630   16.411474    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.291828    0.014357   16.358648    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.590850    2.301201   16.405582    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.862347    3.072727   18.576121    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585593    0.782537   18.493933    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509604    3.052072   18.537040    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.194921    0.762867   18.520061    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.507358    1.512126   20.619266    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.801765    3.769370   20.750315    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.857427    1.478933   20.620692    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.178324    3.801405   20.719340    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.513316    4.576333    9.894870    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.846649    4.620960   10.015387    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.232577    5.323992   12.097539    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807299    5.333447   12.085770    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.152962    6.080042   14.221890    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.531150    6.073717   14.233312    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.540677    4.545375   16.375308    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.903554    4.569434   16.383613    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200611    5.291360   18.503668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.839470    5.305518   18.536449    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.120302    6.033510   20.688219    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.489868    6.077843   20.560558    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.512039    0.076980    9.972234    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.814922    2.276403    9.983712    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.151553    3.064928   12.104796    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.832310    0.809100   12.087162    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.141537    1.545509   14.246726    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.455227    3.808677   14.254331    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.514411    0.016655   16.381039    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.830516    2.275016   16.386797    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.106057    3.075310   18.573433    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.804407    0.771107   18.505759    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.100200    1.491026   20.554462    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.431712    3.762171   20.843582    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.157314    4.620801   10.011522    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443273    5.325315   12.086522    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.758361    6.077791   14.212411    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.142029    4.556401   16.382962    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.415625    5.281952   18.543358    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.756827    6.053230   20.572773    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.215658    2.366720   22.645813    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.873438    3.855577    8.131977    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.287721    3.837981   25.972990    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.383500    0.711913    4.816255    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.942965    6.006822    5.890164    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.490859   -0.281731   26.073207    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.937941    5.133886   22.567637    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.596688    0.879118    6.937450    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.950447    5.265416    4.817421    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.739415   -1.254449   22.550187    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.109878    2.075323   22.507366    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.339765    3.626468    8.111882    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.678065    0.656889    8.174303    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.452417    6.853685   25.788849    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.688495    3.411869   27.105855    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.860938    2.951988    4.990018    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:39:42 -4672.605951  -1.69
iter:   2 08:40:28 -4692.217818  -1.62  -1.78
iter:   3 08:41:22 -4671.958470  -1.72  -1.52
iter:   4 08:42:15 -4668.063190  -2.71  -1.93
iter:   5 08:43:04 -4667.632616  -3.53  -2.31
iter:   6 08:44:00 -4667.642038  -4.07  -2.53
iter:   7 08:44:55 -4667.605420c -2.96  -2.52
iter:   8 08:45:50 -4667.517002c -4.32  -2.43
iter:   9 08:46:45 -4667.474177c -3.36  -2.59
iter:  10 08:47:39 -4667.469890c -4.37  -2.92
iter:  11 08:48:30 -4667.525618c -4.44  -2.99
iter:  12 08:49:26 -4667.468903c -4.31  -2.88
iter:  13 08:50:20 -4667.451854c -5.04  -3.29
iter:  14 08:51:14 -4667.461517c -5.49  -3.16
iter:  15 08:52:09 -4667.470218c -5.18  -3.32
iter:  16 08:53:04 -4667.461628c -5.87  -3.41
iter:  17 08:53:58 -4667.457566c -5.57  -3.76
iter:  18 08:54:53 -4667.458667c -6.35  -3.76
iter:  19 08:55:48 -4667.461198c -6.14  -3.91
iter:  20 08:56:40 -4667.459852c -6.63  -4.09c
iter:  21 08:57:35 -4667.460579c -7.39  -4.33c
iter:  22 08:58:29 -4667.460642c -7.23  -4.42c
iter:  23 08:59:24 -4667.459750c -7.11  -4.40c
iter:  24 09:00:19 -4667.460460c -7.22  -4.30c
iter:  25 09:01:13 -4667.460425c -7.37  -4.64c
iter:  26 09:02:13 -4667.460341c -7.42c -4.77c

Converged after 26 iterations.

Dipole moment: (-31.780371, -2.258279, 1.365712) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +494.049720
Potential:     -526.518024
External:        +0.000000
XC:            -4634.042779
Entropy (-ST):   -0.680690
Local:           -0.608912
--------------------------
Free energy:   -4667.800686
Extrapolated:  -4667.460341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.91714    1.27325
  0   352      0.99491    0.89194
  0   353      1.05601    0.60816
  0   354      1.09068    0.47204

  1   351      0.65291    1.92190
  1   352      0.75255    1.80169
  1   353      0.82927    1.61674
  1   354      0.87232    1.46563


Fermi level: 0.97322

No gap

Forces in eV/Ang:
  0 Cu    0.10771    0.03978    0.02631
  1 Cu    0.00878   -0.05565    0.00500
  2 Cu   -0.04140    0.01776   -0.03069
  3 Cu    0.02436    0.03732    0.05842
  4 Cu    0.01467    0.01348   -0.02001
  5 Cu    0.00361   -0.02974    0.01105
  6 Cu   -0.01817   -0.00880    0.00228
  7 Cu   -0.02267    0.01010   -0.03161
  8 Cu   -0.01147   -0.00640   -0.00808
  9 Cu   -0.06098   -0.00038    0.01048
 10 Cu   -0.03257    0.01323   -0.00670
 11 Cu   -0.01376   -0.00372    0.02930
 12 Cu    0.02018    0.01878    0.02678
 13 Cu    0.01248   -0.04293   -0.01764
 14 Cu   -0.04633    0.01232    0.05792
 15 Cu   -0.01847   -0.01053   -0.01464
 16 Cu    0.04103   -0.04389    0.02253
 17 Cu    0.01010   -0.04256    0.01875
 18 Cu    0.01037    0.00812    0.07579
 19 Cu   -0.00903   -0.02910    0.01405
 20 Cu    0.01754   -0.05090    0.06350
 21 Cu    0.05593   -0.00977    0.00824
 22 Cu   -0.03245    0.04961   -0.00800
 23 Cu    0.06124   -0.02236   -0.02866
 24 Cu    0.02324    0.01054   -0.00532
 25 Cu   -0.03914    0.05129    0.05804
 26 Cu   -0.02662    0.01029   -0.05151
 27 Cu    0.03118   -0.03008    0.01008
 28 Cu   -0.00842   -0.00230   -0.00986
 29 Cu   -0.00640    0.01439    0.02644
 30 Cu   -0.06104    0.04135    0.02010
 31 Cu   -0.00447   -0.02435   -0.01633
 32 Cu   -0.01076    0.00617    0.02712
 33 Cu   -0.03250   -0.01094   -0.01405
 34 Cu   -0.01838    0.04351   -0.01787
 35 Cu   -0.00453    0.01364   -0.01074
 36 Cu    0.00805    0.02056    0.03506
 37 Cu   -0.01549    0.00398   -0.00121
 38 Cu   -0.00018   -0.01471    0.00168
 39 Cu    0.03513    0.00442   -0.03949
 40 Cu    0.02546   -0.01128    0.00010
 41 Cu    0.02702    0.02138    0.01359
 42 Cu    0.01224    0.00339    0.00994
 43 Cu    0.00717    0.05102    0.00440
 44 Cu    0.04244   -0.00509   -0.04397
 45 Cu   -0.01039   -0.00777   -0.01460
 46 Cu    0.00311    0.03244    0.15039
 47 Cu   -0.06823   -0.05474   -0.06505
 48 Cu    0.02406    0.00994   -0.00020
 49 Cu   -0.00260    0.00691    0.01119
 50 Cu   -0.00799    0.01122    0.01373
 51 Cu   -0.01254   -0.00201   -0.00482
 52 Cu    0.00346    0.01981   -0.00800
 53 Cu   -0.00216   -0.00331    0.04356
 54 Cl   -0.02345   -0.06199   -0.15745
 55 Cl    0.01112   -0.04090   -0.03517
 56 Cl    0.11916    0.06892   -0.09886
 57 Cl   -0.01088   -0.10737    0.02424
 58 Cl    0.15874    0.23704    0.17291
 59 Cl    1.00364    0.12804   -0.15051
 60 Cl   -0.02725    0.00238    0.00336
 61 Cl   -0.11432   -0.34779   -0.10545
 62 Cl    0.03566    0.16218   -0.00932
 63 Cl    0.03251    0.08591   -0.01785
 64 Cl    0.04709    0.04628   -0.07747
 65 Cl   -0.00602   -0.00393   -0.02922
 66 Cl   -0.05782    0.00253   -0.04753
 67 Cl   -1.02048   -0.17676    0.11850
 68 Cl   -0.10125   -0.01718    0.06168
 69 Cl   -0.03765   -0.04824   -0.03344

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.949684    0.027055   10.018925    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.218799    2.290554    9.972867    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.271205    0.031467   10.001034    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.600310    2.309157    9.972283    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.897111    3.054940   12.114392    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.601190    0.804307   12.128230    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.527326    3.063467   12.099186    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.210423    0.813568   12.101702    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.529032    1.536076   14.249569    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.838446    3.808730   14.241532    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.913174    1.543147   14.267503    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.216339    3.807235   14.245331    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898878    0.011131   16.379219    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205114    2.290644   16.415714    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.281700    0.012924   16.377266    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586391    2.294168   16.410570    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.864014    3.060795   18.576369    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580841    0.770875   18.503887    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508350    3.043454   18.563395    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.188912    0.757749   18.533114    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.509078    1.500334   20.650054    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.801173    3.773304   20.762693    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.848305    1.494793   20.625455    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.178479    3.802230   20.716383    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.533719    4.573461    9.904172    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.857439    4.619941   10.023551    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.234956    5.321910   12.095872    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.813544    5.324136   12.092903    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.146259    6.077510   14.228004    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.524184    6.073295   14.246606    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.524129    4.541856   16.387557    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894267    4.556730   16.383662    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.184857    5.284544   18.510152    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.828261    5.292144   18.539617    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.108775    6.043426   20.683812    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.486251    6.082856   20.557277    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.530727    0.072579   10.007395    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.827745    2.274277    9.983222    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.152183    3.057491   12.113110    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.846852    0.805719   12.093882    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.141367    1.539217   14.256208    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.447832    3.806828   14.259114    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510096    0.011063   16.391261    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.827770    2.276951   16.398539    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.106718    3.062781   18.577559    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.795685    0.768735   18.518509    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.092935    1.489067   20.577082    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.418261    3.776497   20.815054    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.175386    4.616163   10.018476    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.448010    5.319466   12.102120    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.754976    6.074293   14.225061    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.131157    4.548900   16.386586    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.405564    5.277334   18.542138    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.752335    6.046138   20.578416    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.226981    2.407987   22.634692    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.896256    3.832316    8.141805    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.255722    3.833187   25.979660    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.379720    0.748336    4.779291    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.904887    6.067128    5.826804    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.547939   -0.204230   25.977537    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.921323    5.147653   22.569824    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.657511    0.915867    6.800856    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.868948    5.333879    4.766492    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.726003   -1.168699   22.559651    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.103664    2.113832   22.509440    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.380248    3.614428    8.108933    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.672472    0.631439    8.171557    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.484463    6.727642   25.744213    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.664021    3.361636   27.116516    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.907480    2.959857    4.958968    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:03:36 -4670.675832  -1.95
iter:   2 09:04:31 -4677.432445  -1.94  -2.00
iter:   3 09:05:25 -4668.975448  -3.09  -1.70
iter:   4 09:06:19 -4667.634910  -2.89  -2.20
iter:   5 09:07:13 -4667.557651  -3.63  -2.58
iter:   6 09:08:06 -4667.517610c -4.42  -2.56
iter:   7 09:09:02 -4667.541093c -3.99  -2.77
iter:   8 09:09:56 -4667.505333c -4.57  -2.91
iter:   9 09:10:50 -4667.498196c -4.33  -3.02
iter:  10 09:11:49 -4667.506142c -5.42  -3.10
iter:  11 09:12:44 -4667.506448c -5.08  -3.36
iter:  12 09:13:49 -4667.509384c -5.60  -3.56
iter:  13 09:14:44 -4667.503507c -6.00  -3.48
iter:  14 09:15:49 -4667.502668c -6.52  -3.83
iter:  15 09:16:42 -4667.500160c -5.84  -3.91
iter:  16 09:17:35 -4667.500534c -7.01  -3.86
iter:  17 09:18:27 -4667.501016c -6.99  -3.98
iter:  18 09:19:20 -4667.501624c -7.30  -4.13c
iter:  19 09:20:13 -4667.502230c -7.11  -4.31c
iter:  20 09:21:07 -4667.501080c -7.06  -4.40c
iter:  21 09:22:00 -4667.501640c -7.76c -4.17c

Converged after 21 iterations.

Dipole moment: (-27.918241, 8.164780, 1.354333) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +497.096832
Potential:     -528.861404
External:        +0.000000
XC:            -4634.790281
Entropy (-ST):   -0.688142
Local:           -0.602716
--------------------------
Free energy:   -4667.845711
Extrapolated:  -4667.501640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92185    1.28421
  0   352      0.99904    0.90660
  0   353      1.06271    0.60979
  0   354      1.09930    0.46653

  1   351      0.65144    1.92807
  1   352      0.76247    1.79657
  1   353      0.84152    1.60050
  1   354      0.87589    1.47932


Fermi level: 0.98030

No gap

Forces in eV/Ang:
  0 Cu    0.02681    0.02142   -0.00073
  1 Cu    0.00090   -0.01454   -0.00531
  2 Cu   -0.01060    0.01200   -0.02173
  3 Cu   -0.00164    0.01462    0.02862
  4 Cu    0.00086    0.01072   -0.00721
  5 Cu    0.00751   -0.01380    0.00976
  6 Cu   -0.00220   -0.00017   -0.00356
  7 Cu   -0.01070   -0.00356   -0.02024
  8 Cu   -0.01496   -0.00036    0.00246
  9 Cu   -0.01225   -0.01005    0.01832
 10 Cu   -0.01211    0.00530   -0.00059
 11 Cu   -0.00177   -0.00721    0.01625
 12 Cu    0.00331    0.00460    0.00072
 13 Cu    0.00009   -0.01478    0.00184
 14 Cu   -0.03496   -0.00117    0.01794
 15 Cu   -0.00941   -0.01378   -0.00576
 16 Cu    0.02150   -0.00803   -0.00407
 17 Cu   -0.00493   -0.00180    0.01319
 18 Cu    0.00154    0.00272    0.00841
 19 Cu   -0.00284   -0.02062    0.00679
 20 Cu   -0.00533   -0.00899    0.02935
 21 Cu    0.04232   -0.01164    0.00860
 22 Cu   -0.01794    0.01027    0.01563
 23 Cu    0.03286   -0.00772   -0.00396
 24 Cu   -0.00361    0.01175   -0.01341
 25 Cu   -0.00159    0.02002    0.01069
 26 Cu   -0.00856    0.00253    0.00038
 27 Cu    0.01605   -0.00966    0.00266
 28 Cu   -0.00700   -0.00382    0.00620
 29 Cu    0.00123   -0.00201    0.00340
 30 Cu   -0.03279    0.03192    0.01081
 31 Cu    0.00071   -0.00082    0.00044
 32 Cu    0.00761   -0.00169    0.02271
 33 Cu   -0.00646   -0.00380   -0.00862
 34 Cu   -0.01344    0.01510    0.01057
 35 Cu   -0.00372   -0.00231    0.02247
 36 Cu   -0.00910    0.00275    0.00964
 37 Cu   -0.00389    0.00483    0.00222
 38 Cu    0.01146   -0.00747   -0.00215
 39 Cu    0.01038    0.01070   -0.01225
 40 Cu    0.00613    0.00887   -0.00127
 41 Cu    0.01378    0.00598    0.01168
 42 Cu    0.01192    0.00095    0.00012
 43 Cu   -0.01441    0.02566   -0.01199
 44 Cu    0.02048    0.00819   -0.03768
 45 Cu    0.00408   -0.00284    0.00193
 46 Cu    0.00415    0.00072    0.02467
 47 Cu   -0.02104   -0.02626   -0.01244
 48 Cu   -0.00065    0.00738   -0.00779
 49 Cu   -0.00199   -0.00270    0.00600
 50 Cu   -0.00059    0.01217   -0.00965
 51 Cu   -0.00573    0.01229   -0.01230
 52 Cu    0.01809    0.00357    0.00445
 53 Cu   -0.00040   -0.00193    0.03195
 54 Cl   -0.00763   -0.00991   -0.05419
 55 Cl    0.00219   -0.02021   -0.00919
 56 Cl    0.02108    0.02847   -0.02955
 57 Cl   -0.00479   -0.04661    0.01796
 58 Cl    0.08063    0.06541    0.06551
 59 Cl    0.27394   -0.02178   -0.01962
 60 Cl   -0.01433    0.00184   -0.00300
 61 Cl   -0.05881   -0.12731    0.00955
 62 Cl    0.02418    0.00904   -0.00033
 63 Cl    0.01080    0.01115   -0.03368
 64 Cl    0.01985    0.02884   -0.04764
 65 Cl   -0.00851    0.00358   -0.01851
 66 Cl   -0.01061    0.00508   -0.00540
 67 Cl   -0.27650    0.01039    0.01766
 68 Cl   -0.01640    0.01363    0.01093
 69 Cl   -0.01213    0.00479   -0.02185

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.937309    0.029328   10.018516    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.206689    2.296470    9.967293    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.264278    0.033957    9.999119    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.587780    2.313359    9.968759    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.892544    3.059725   12.108972    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.596993    0.809323   12.125609    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.523395    3.068145   12.094024    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207132    0.815820   12.092671    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.528306    1.541298   14.244571    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.844820    3.810986   14.237956    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.915422    1.547022   14.260239    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.218894    3.810829   14.241266    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.903269    0.015074   16.368529    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.207102    2.296101   16.409842    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.285134    0.015539   16.366803    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.590428    2.296997   16.403155    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.867582    3.065851   18.572602    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585333    0.775625   18.496510    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.511851    3.048799   18.547694    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.194497    0.758789   18.523236    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.513846    1.504679   20.633547    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.809955    3.771352   20.753121    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.853978    1.488869   20.617018    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.185732    3.801077   20.712328    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.521845    4.575927    9.896032    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.848583    4.624048   10.021030    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.231452    5.324643   12.093711    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.810572    5.328726   12.088684    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.148769    6.079994   14.223427    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.526967    6.075196   14.237373    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.529904    4.549083   16.378988    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900015    4.563124   16.381121    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.195829    5.288580   18.506600    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.836153    5.299621   18.532070    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.116580    6.041833   20.682884    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.490527    6.078984   20.556092    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.517707    0.076090    9.988493    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.818259    2.276275    9.984297    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.150723    3.061717   12.107572    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.838464    0.809101   12.086828    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.142205    1.545388   14.247937    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.452621    3.811183   14.254134    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.516699    0.014535   16.382630    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.830293    2.280496   16.389165    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.112499    3.071697   18.569130    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.803476    0.769188   18.510534    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.100572    1.488301   20.561603    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.423333    3.763970   20.829862    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.163590    4.618925   10.012155    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442570    5.324710   12.092153    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.756622    6.078943   14.214817    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.138179    4.554945   16.380881    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.416008    5.282112   18.541122    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.757282    6.047363   20.578437    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.207525    2.367943   22.636032    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.882900    3.843400    8.136012    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.290088    3.846469   25.957060    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.380962    0.721812    4.837586    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.934288    6.018504    5.901078    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.519212   -0.249532   26.040549    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.927360    5.142307   22.569034    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.620040    0.882752    6.903635    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.918096    5.294146    4.832974    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.728514   -1.227145   22.548315    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.111267    2.094589   22.499382    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.353619    3.617111    8.106882    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.673143    0.645725    8.171744    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.442638    6.794071   25.780283    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.673473    3.403088   27.078152    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.871062    2.957909    5.010714    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:23:23 -4668.783507  -2.23
iter:   2 09:24:17 -4672.187891  -2.26  -2.10
iter:   3 09:25:10 -4668.391726  -2.53  -1.97
iter:   4 09:26:04 -4667.861804  -3.72  -2.29
iter:   5 09:26:57 -4667.675460  -4.29  -2.58
iter:   6 09:27:50 -4668.511909  -3.43  -2.66
iter:   7 09:28:44 -4667.767492  -4.87  -2.10
iter:   8 09:29:36 -4667.572324  -4.99  -2.30
iter:   9 09:30:30 -4667.540319c -4.32  -2.51
iter:  10 09:31:24 -4667.533054c -4.30  -2.64
iter:  11 09:32:17 -4667.518115c -4.86  -3.01
iter:  12 09:33:10 -4667.529020c -5.50  -3.32
iter:  13 09:34:04 -4667.522100c -5.03  -3.25
iter:  14 09:34:57 -4667.516740c -5.99  -3.53
iter:  15 09:35:51 -4667.512752c -6.05  -3.76
iter:  16 09:36:44 -4667.516819c -6.19  -3.84
iter:  17 09:37:38 -4667.515946c -7.26  -3.95
iter:  18 09:38:32 -4667.515250c -6.62  -4.07c
iter:  19 09:39:29 -4667.514675c -7.29  -4.20c
iter:  20 09:40:22 -4667.515232c -7.67c -4.46c

Converged after 20 iterations.

Dipole moment: (-29.807152, 2.251556, 1.357609) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +496.804489
Potential:     -528.596697
External:        +0.000000
XC:            -4634.773498
Entropy (-ST):   -0.680576
Local:           -0.609237
--------------------------
Free energy:   -4667.855520
Extrapolated:  -4667.515232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92286    1.27586
  0   352      1.00076    0.89409
  0   353      1.06228    0.60824
  0   354      1.09821    0.46755

  1   351      0.65786    1.92290
  1   352      0.75665    1.80557
  1   353      0.83497    1.61855
  1   354      0.87824    1.46706


Fermi level: 0.97950

No gap

Forces in eV/Ang:
  0 Cu    0.03316    0.02181   -0.00270
  1 Cu    0.00254   -0.01316   -0.00325
  2 Cu   -0.01125    0.01401   -0.02527
  3 Cu    0.01281    0.01661    0.02910
  4 Cu    0.01017    0.00450    0.00009
  5 Cu    0.00189   -0.01829    0.00497
  6 Cu   -0.00398    0.00094    0.00542
  7 Cu   -0.00624    0.00594   -0.00783
  8 Cu   -0.01012   -0.00932   -0.00443
  9 Cu   -0.03169   -0.00096    0.00717
 10 Cu   -0.01555    0.00296    0.00162
 11 Cu   -0.00441   -0.00469    0.01802
 12 Cu    0.00239    0.01039    0.02257
 13 Cu    0.00037   -0.02137    0.00020
 14 Cu   -0.02666    0.00769    0.03451
 15 Cu   -0.01296   -0.00510    0.00139
 16 Cu    0.02496   -0.02082    0.00836
 17 Cu    0.00477   -0.01433    0.00718
 18 Cu    0.01424   -0.00324    0.04089
 19 Cu    0.00163   -0.01247    0.01403
 20 Cu    0.00658   -0.02492    0.02375
 21 Cu    0.02315   -0.00337    0.00526
 22 Cu   -0.02106    0.01738    0.00145
 23 Cu    0.02928   -0.01036   -0.01524
 24 Cu    0.00763    0.01366   -0.00881
 25 Cu   -0.00402    0.01823    0.00455
 26 Cu   -0.00744    0.00675   -0.01984
 27 Cu    0.01012   -0.02177    0.00089
 28 Cu   -0.00498    0.00275   -0.00516
 29 Cu   -0.00398    0.00824    0.02101
 30 Cu   -0.03283    0.02094    0.01918
 31 Cu   -0.00289   -0.01227    0.00147
 32 Cu   -0.00873    0.00165    0.02074
 33 Cu   -0.01533   -0.01091    0.00642
 34 Cu   -0.02017    0.01490   -0.01674
 35 Cu    0.00817    0.00488    0.01099
 36 Cu    0.01173    0.01138    0.01583
 37 Cu   -0.00320    0.01393   -0.01024
 38 Cu    0.00150   -0.00603    0.00497
 39 Cu    0.01943    0.00439   -0.01367
 40 Cu    0.00614   -0.00814    0.00941
 41 Cu    0.01037    0.01052    0.01360
 42 Cu   -0.00055    0.00598    0.01265
 43 Cu   -0.00434    0.02855    0.01134
 44 Cu    0.02224   -0.01356   -0.02342
 45 Cu   -0.00869    0.00577   -0.00538
 46 Cu   -0.00028    0.00505    0.04567
 47 Cu   -0.01647   -0.02049   -0.05475
 48 Cu    0.00522   -0.00038   -0.01385
 49 Cu   -0.00015    0.00275    0.01465
 50 Cu   -0.00475    0.01018    0.00989
 51 Cu   -0.00916    0.00356    0.00308
 52 Cu    0.00178    0.00173    0.00063
 53 Cu    0.00712    0.00037    0.01261
 54 Cl   -0.00558   -0.00685   -0.06289
 55 Cl   -0.00199   -0.02649   -0.00066
 56 Cl   -0.02277    0.01162    0.00710
 57 Cl   -0.01362   -0.06240   -0.01855
 58 Cl    0.08745    0.06051    0.01757
 59 Cl    0.24782   -0.01344   -0.05393
 60 Cl   -0.01812   -0.00277   -0.01875
 61 Cl   -0.05308   -0.12770   -0.00824
 62 Cl    0.03000    0.07569   -0.02170
 63 Cl    0.01725    0.02823   -0.01784
 64 Cl    0.01903    0.03737   -0.03601
 65 Cl   -0.00603    0.00486    0.00179
 66 Cl   -0.02318    0.00094    0.01351
 67 Cl   -0.26997   -0.01920   -0.00748
 68 Cl    0.05548    0.01175   -0.03924
 69 Cl   -0.03018   -0.01771   -0.04453

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.941333    0.030909   10.020954    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.207703    2.296008    9.968259    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.265235    0.035799    9.997359    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.588595    2.314918    9.975451    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.893971    3.060566   12.110978    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.597799    0.806651   12.128554    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.523472    3.068085   12.096152    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206026    0.816141   12.093459    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.525606    1.540171   14.245455    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.842890    3.808969   14.241457    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.913676    1.546819   14.262129    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.218907    3.810158   14.246676    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.902593    0.015963   16.370997    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206582    2.293717   16.411889    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.280314    0.016377   16.370740    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587876    2.295194   16.403547    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.870021    3.062673   18.570843    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584031    0.774306   18.498550    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.511939    3.048323   18.551401    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.194205    0.755762   18.526040    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.515555    1.501815   20.638192    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.815097    3.771643   20.752818    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.850802    1.490493   20.617160    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.189314    3.800502   20.709084    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.522805    4.577168    9.896875    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.850476    4.625895   10.022482    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.231140    5.324994   12.095265    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.812735    5.326344   12.090139    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.147441    6.078616   14.224086    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.526715    6.073860   14.240907    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.524633    4.552951   16.384548    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898151    4.562210   16.383414    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.193468    5.289620   18.511191    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.835308    5.298459   18.534221    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.115449    6.043333   20.687023    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.491476    6.079860   20.558464    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.519070    0.076424    9.992882    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.818317    2.278165    9.984604    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.151967    3.060635   12.109316    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.840185    0.809908   12.087432    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.142254    1.544898   14.249504    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.454432    3.811632   14.256700    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.515706    0.013879   16.382885    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.826711    2.283318   16.389227    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.114105    3.071766   18.564026    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.801769    0.770484   18.510170    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.100613    1.486658   20.559587    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.421460    3.761497   20.819513    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.164370    4.618664   10.010911    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442707    5.324022   12.094221    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.755999    6.080161   14.216150    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135293    4.555565   16.380747    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.417137    5.283274   18.541716    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.758673    6.046464   20.581919    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.202900    2.368201   22.628019    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.886578    3.838000    8.137369    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.288324    3.852983   25.948890    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.380851    0.716640    4.837276    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.936935    6.020468    5.896164    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.530349   -0.242611   26.028572    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.919195    5.140297   22.567244    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.620171    0.878953    6.902141    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.913244    5.299396    4.831800    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.733984   -1.216243   22.547979    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.110511    2.100125   22.493432    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.358833    3.615571    8.106069    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.674995    0.646016    8.174043    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.436585    6.784720   25.760341    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.675507    3.396983   27.067096    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.873230    2.961263    5.006026    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:41:46 -4667.604661  -3.39
iter:   2 09:42:38 -4667.641087  -3.57  -2.71
iter:   3 09:43:32 -4667.588667c -4.01  -2.77
iter:   4 09:44:25 -4667.532442c -5.41  -2.88
iter:   5 09:45:18 -4667.521273c -5.03  -3.27
iter:   6 09:46:12 -4667.528506c -5.21  -3.54
iter:   7 09:47:34 -4667.519802c -5.61  -3.54
iter:   8 09:48:58 -4667.521085c -6.49  -3.69
iter:   9 09:49:51 -4667.527412c -5.74  -3.80
iter:  10 09:50:44 -4667.520924c -6.12  -3.68
iter:  11 09:51:38 -4667.524254c -6.40  -3.86
iter:  12 09:52:31 -4667.523148c -6.75  -4.06c
iter:  13 09:53:25 -4667.522289c -7.30  -4.28c
iter:  14 09:54:18 -4667.522335c -7.44c -4.53c

Converged after 14 iterations.

Dipole moment: (-29.217158, 2.678952, 1.366661) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +498.187469
Potential:     -529.672928
External:        +0.000000
XC:            -4635.099212
Entropy (-ST):   -0.682013
Local:           -0.596657
--------------------------
Free energy:   -4667.863342
Extrapolated:  -4667.522335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92472    1.28297
  0   352      1.00417    0.89408
  0   353      1.06539    0.60945
  0   354      1.10203    0.46606

  1   351      0.66078    1.92325
  1   352      0.76135    1.80327
  1   353      0.83993    1.61373
  1   354      0.88191    1.46600


Fermi level: 0.98290

No gap

Forces in eV/Ang:
  0 Cu    0.01454    0.01361   -0.01042
  1 Cu    0.00321   -0.00769   -0.00147
  2 Cu   -0.01089    0.01085   -0.01569
  3 Cu    0.01517    0.00925    0.01450
  4 Cu    0.01000    0.00145    0.00423
  5 Cu    0.00186   -0.01429   -0.00157
  6 Cu   -0.00359    0.00102    0.00242
  7 Cu    0.00372    0.00436    0.00171
  8 Cu   -0.00175   -0.00954   -0.01025
  9 Cu   -0.02537    0.00624   -0.00452
 10 Cu   -0.01017    0.00057   -0.00359
 11 Cu   -0.00522   -0.00086    0.00002
 12 Cu   -0.00427    0.00506    0.01615
 13 Cu   -0.00165   -0.01218   -0.00214
 14 Cu   -0.01194    0.00820    0.01859
 15 Cu   -0.00855    0.00056   -0.00177
 16 Cu    0.01697   -0.00851    0.00606
 17 Cu    0.01112   -0.01520   -0.00494
 18 Cu    0.01622   -0.00613    0.02962
 19 Cu    0.00253   -0.00416    0.01391
 20 Cu    0.00668   -0.01670    0.00657
 21 Cu    0.00574   -0.00732    0.00265
 22 Cu   -0.00661    0.00770   -0.00499
 23 Cu    0.01560   -0.00610   -0.00959
 24 Cu    0.00734    0.01493   -0.00603
 25 Cu   -0.00260    0.01008   -0.00596
 26 Cu   -0.00071    0.00575   -0.01886
 27 Cu    0.00042   -0.01683   -0.00055
 28 Cu   -0.00475    0.00667   -0.00690
 29 Cu   -0.00619    0.01081    0.01345
 30 Cu   -0.01747    0.00753    0.00833
 31 Cu   -0.00454   -0.01152   -0.00195
 32 Cu   -0.00509   -0.00359    0.00909
 33 Cu   -0.00881   -0.00931    0.00712
 34 Cu   -0.01029    0.00844   -0.02333
 35 Cu    0.00947    0.00721   -0.00651
 36 Cu    0.01519    0.00872    0.00433
 37 Cu    0.00014    0.01081   -0.00817
 38 Cu   -0.00321    0.00062    0.01007
 39 Cu    0.01167    0.00243   -0.01242
 40 Cu    0.00056   -0.00695    0.00627
 41 Cu   -0.00339    0.00816    0.00414
 42 Cu   -0.00492    0.00657    0.01092
 43 Cu   -0.00034    0.01959    0.00823
 44 Cu    0.01490   -0.01506   -0.01235
 45 Cu   -0.01084    0.00254    0.00422
 46 Cu   -0.00717   -0.00047    0.01581
 47 Cu    0.00143    0.00715   -0.04487
 48 Cu    0.00916    0.00463   -0.00520
 49 Cu   -0.00042    0.00514    0.00898
 50 Cu   -0.00160    0.00465    0.00600
 51 Cu   -0.00418    0.00520    0.00265
 52 Cu   -0.00669   -0.00710    0.00362
 53 Cu    0.00682    0.00164   -0.01168
 54 Cl    0.00005    0.01233   -0.00945
 55 Cl   -0.00983   -0.01126    0.01023
 56 Cl   -0.01765    0.01549   -0.00294
 57 Cl   -0.00251   -0.01131   -0.00526
 58 Cl    0.07550    0.01756    0.00938
 59 Cl   -0.05985   -0.04297   -0.00532
 60 Cl   -0.00121   -0.01305    0.01219
 61 Cl   -0.03615   -0.09155    0.02800
 62 Cl    0.02686    0.05174   -0.01867
 63 Cl   -0.01158    0.00562    0.00808
 64 Cl    0.01849    0.02656    0.00234
 65 Cl   -0.00869    0.00425    0.00292
 66 Cl   -0.01816    0.00486    0.01362
 67 Cl    0.03273    0.01547   -0.04126
 68 Cl    0.02099    0.00643   -0.02055
 69 Cl   -0.02802   -0.04361   -0.04155

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.941630    0.035597   10.020844    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.202554    2.298908    9.965105    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.262237    0.039974    9.990488    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585114    2.320794    9.981409    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.895119    3.063549   12.111470    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.596468    0.804350   12.128421    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521391    3.070274   12.095906    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204109    0.819463   12.090408    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.524388    1.540006   14.241861    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.842406    3.807895   14.241201    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.913371    1.547671   14.261559    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.221519    3.811281   14.251359    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.904559    0.019593   16.372484    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208336    2.292436   16.412671    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.278687    0.020292   16.373125    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586890    2.295899   16.403689    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.873422    3.060059   18.571887    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584359    0.773150   18.499674    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512308    3.050476   18.556774    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.195289    0.753465   18.528653    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.520372    1.496300   20.637697    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.820132    3.772703   20.750121    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.847635    1.493239   20.616516    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.194603    3.799434   20.707726    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.519980    4.580895    9.892731    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.846596    4.631257   10.020892    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.229274    5.326873   12.091649    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.812728    5.324283   12.088177    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.147716    6.078475   14.219406    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.528531    6.073735   14.243071    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.521608    4.558955   16.389424    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898138    4.561710   16.384502    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.191494    5.291748   18.513220    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.834714    5.299035   18.536085    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.115739    6.045688   20.689105    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.493244    6.080435   20.560885    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.517731    0.080285    9.989928    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.813032    2.283096    9.983293    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.151182    3.061253   12.109030    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.840206    0.810773   12.083321    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.144825    1.544455   14.248699    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.459153    3.813396   14.257019    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.516214    0.015324   16.379259    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.825647    2.289118   16.387424    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.117156    3.072950   18.560406    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.799947    0.776793   18.504740    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.099623    1.487188   20.559772    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.419032    3.759535   20.810944    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.160590    4.620092   10.005966    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440762    5.326163   12.092863    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.757376    6.082939   14.216383    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.134030    4.556627   16.378084    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.417443    5.286251   18.538849    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.761715    6.046108   20.577993    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.198912    2.351544   22.625821    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.880173    3.838033    8.133760    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.296769    3.859804   25.946733    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.387712    0.696366    4.839053    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.960024    6.002794    5.907047    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.521777   -0.270622   26.051879    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.918698    5.133258   22.567573    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.596172    0.854046    6.949627    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.940584    5.289288    4.836525    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.748818   -1.230047   22.543861    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.121510    2.090655   22.487441    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.345775    3.620446    8.103750    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.670199    0.654897    8.175052    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.415392    6.826125   25.753442    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.686660    3.407332   27.065928    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.854463    2.953591    4.994362    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:55:42 -4667.585357  -2.93
iter:   2 09:56:34 -4667.798563  -3.47  -2.62
iter:   3 09:57:28 -4667.599233c -4.40  -2.67
iter:   4 09:58:21 -4667.571481c -4.82  -2.90
iter:   5 09:59:14 -4667.638518c -4.21  -2.97
iter:   6 10:00:08 -4667.644015c -4.63  -2.47
iter:   7 10:01:02 -4667.551813c -4.41  -2.46
iter:   8 10:01:54 -4667.522279c -5.28  -3.26
iter:   9 10:02:47 -4667.522608c -5.06  -3.20
iter:  10 10:03:40 -4667.531529c -5.71  -3.30
iter:  11 10:04:35 -4667.538201c -5.82  -3.81
iter:  12 10:05:29 -4667.532922c -6.12  -3.74
iter:  13 10:06:22 -4667.532850c -6.80  -4.26c
iter:  14 10:07:16 -4667.532535c -6.83  -4.35c
iter:  15 10:08:09 -4667.533299c -7.19  -4.43c
iter:  16 10:09:02 -4667.532743c -7.34  -4.59c
iter:  17 10:09:55 -4667.533001c -8.38c -4.66c

Converged after 17 iterations.

Dipole moment: (-30.315373, -1.642817, 1.361330) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +498.488201
Potential:     -529.883847
External:        +0.000000
XC:            -4635.189072
Entropy (-ST):   -0.680419
Local:           -0.608074
--------------------------
Free energy:   -4667.873211
Extrapolated:  -4667.533001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92662    1.28499
  0   352      1.00865    0.88353
  0   353      1.06843    0.60651
  0   354      1.10439    0.46600

  1   351      0.66626    1.92090
  1   352      0.76415    1.80245
  1   353      0.84030    1.61984
  1   354      0.88376    1.46793


Fermi level: 0.98525

No gap

Forces in eV/Ang:
  0 Cu   -0.00547    0.00189   -0.01522
  1 Cu    0.01110    0.00452    0.00636
  2 Cu   -0.00603    0.00934    0.00298
  3 Cu    0.01823   -0.00474    0.00727
  4 Cu    0.00236   -0.00278    0.00771
  5 Cu    0.00748   -0.00476   -0.00242
  6 Cu   -0.00232   -0.00136   -0.00283
  7 Cu    0.00934   -0.00383    0.00740
  8 Cu    0.00706   -0.00723   -0.00261
  9 Cu   -0.01877    0.01354   -0.00351
 10 Cu   -0.00389   -0.00061   -0.00238
 11 Cu   -0.01085    0.00164   -0.01726
 12 Cu   -0.01016   -0.00707    0.01022
 13 Cu   -0.00324   -0.00028    0.00173
 14 Cu   -0.00694    0.00080    0.00728
 15 Cu   -0.00065    0.00218   -0.00365
 16 Cu    0.00819    0.00737   -0.00918
 17 Cu    0.00687   -0.00960   -0.00714
 18 Cu    0.01800   -0.00922    0.00023
 19 Cu   -0.00041    0.00888    0.00279
 20 Cu   -0.00098    0.00150    0.00326
 21 Cu   -0.00817   -0.01030    0.00739
 22 Cu    0.01121   -0.00428    0.00214
 23 Cu    0.00102   -0.00424    0.00290
 24 Cu    0.00321    0.01671   -0.00210
 25 Cu    0.00865   -0.00314   -0.01088
 26 Cu    0.00741    0.00534   -0.00620
 27 Cu   -0.00704   -0.00361   -0.00152
 28 Cu   -0.00844    0.00951    0.00947
 29 Cu   -0.01096    0.01098    0.00645
 30 Cu   -0.00365   -0.00861   -0.00235
 31 Cu   -0.00591   -0.00453    0.00105
 32 Cu    0.00362   -0.00508   -0.00040
 33 Cu   -0.00216   -0.01202    0.00239
 34 Cu   -0.00124   -0.00362   -0.02174
 35 Cu    0.01052    0.00559   -0.00540
 36 Cu    0.00626    0.00596   -0.00719
 37 Cu    0.00999    0.00791   -0.00233
 38 Cu   -0.00101    0.00417    0.01685
 39 Cu    0.00639    0.00565   -0.00373
 40 Cu   -0.01275    0.00149    0.00746
 41 Cu   -0.02438    0.00690   -0.00040
 42 Cu   -0.00877    0.00401    0.01510
 43 Cu   -0.00520    0.00901    0.00599
 44 Cu    0.00842   -0.01674   -0.00695
 45 Cu   -0.00013   -0.01588    0.02322
 46 Cu    0.00058   -0.01994   -0.03830
 47 Cu    0.02175    0.02394   -0.04184
 48 Cu    0.01540    0.01369    0.00813
 49 Cu    0.00024    0.00370    0.00060
 50 Cu    0.00056   -0.00492   -0.00130
 51 Cu   -0.00290    0.01582    0.00657
 52 Cu   -0.00819   -0.01745    0.00484
 53 Cu    0.00162    0.00036   -0.01643
 54 Cl    0.00501    0.03648    0.03778
 55 Cl   -0.01566   -0.00910    0.02241
 56 Cl    0.02287    0.03156   -0.02615
 57 Cl   -0.01245   -0.00438   -0.00708
 58 Cl    0.06175   -0.02523   -0.01242
 59 Cl   -0.02770   -0.04347   -0.00693
 60 Cl    0.00086   -0.00747    0.01066
 61 Cl   -0.02337   -0.05980    0.04496
 62 Cl    0.01959    0.00837   -0.01521
 63 Cl   -0.03093    0.00938    0.02338
 64 Cl    0.00398    0.02898    0.02069
 65 Cl   -0.00562    0.00957    0.01039
 66 Cl   -0.01624   -0.00314    0.01137
 67 Cl    0.02047    0.00194   -0.02672
 68 Cl   -0.00690    0.00536   -0.00303
 69 Cl   -0.01944    0.00077   -0.03061

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.941977    0.041074   10.020714    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.196539    2.302297    9.961419    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.258733    0.044853    9.982460    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.581047    2.327660    9.988369    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.896460    3.067034   12.112044    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.594914    0.801662   12.128266    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.518958    3.072832   12.095618    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.201868    0.823345   12.086842    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.522966    1.539812   14.237661    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.841840    3.806640   14.240902    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.913015    1.548666   14.260892    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.224570    3.812594   14.256830    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.906856    0.023834   16.374221    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.210386    2.290940   16.413585    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276787    0.024867   16.375911    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585739    2.296723   16.403854    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.877395    3.057004   18.573106    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584742    0.771800   18.500987    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512738    3.052993   18.563052    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.196555    0.750780   18.531705    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.526001    1.489857   20.637120    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.826016    3.773940   20.746970    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.843934    1.496447   20.615764    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.200783    3.798187   20.706140    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.516680    4.585250    9.887891    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.842063    4.637523   10.019035    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.227093    5.329068   12.087424    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.812719    5.321875   12.085884    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.148039    6.078310   14.213939    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.530653    6.073589   14.245600    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.518074    4.565969   16.395120    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898122    4.561126   16.385773    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.189187    5.294234   18.515591    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.834020    5.299708   18.538263    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.116078    6.048440   20.691538    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.495308    6.081106   20.563714    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.516167    0.084795    9.986477    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.806858    2.288858    9.981760    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.150266    3.061974   12.108696    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.840232    0.811784   12.078518    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.147829    1.543937   14.247759    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.464669    3.815457   14.257391    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.516808    0.017012   16.375022    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.824405    2.295895   16.385317    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120720    3.074334   18.556176    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.797818    0.784164   18.498396    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.098468    1.487807   20.559988    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.416196    3.757242   20.800931    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.156172    4.621759   10.000187    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438490    5.328664   12.091275    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.758985    6.086184   14.216656    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.132556    4.557869   16.374972    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.417800    5.289729   18.535499    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.765270    6.045692   20.573405    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.194251    2.332082   22.623254    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.872689    3.838073    8.129543    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.306635    3.867774   25.944211    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.395728    0.672677    4.841129    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.987000    5.982143    5.919763    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.511762   -0.303351   26.079112    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.918116    5.125033   22.567957    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.568132    0.824945    7.005110    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.972529    5.277478    4.842046    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.766150   -1.246176   22.539050    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.134361    2.079590   22.480441    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.330517    3.626142    8.101040    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.664597    0.665275    8.176231    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.390629    6.874502   25.745381    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.699690    3.419424   27.064563    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.832535    2.944627    4.980734    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:11:19 -4667.633583  -2.80
iter:   2 10:12:12 -4667.993713  -3.21  -2.50
iter:   3 10:13:05 -4667.678535  -3.97  -2.57
iter:   4 10:13:56 -4667.628706  -4.62  -2.74
iter:   5 10:14:50 -4667.552088c -4.81  -2.83
iter:   6 10:15:43 -4667.786110c -4.05  -3.10
iter:   7 10:16:38 -4667.679198c -3.97  -2.33
iter:   8 10:17:32 -4667.638778c -4.65  -2.80
iter:   9 10:18:25 -4667.549050c -4.93  -2.91
iter:  10 10:19:19 -4667.525296c -5.02  -3.34
iter:  11 10:20:13 -4667.572150c -5.05  -3.11
iter:  12 10:21:06 -4667.544475c -5.81  -3.23
iter:  13 10:22:00 -4667.538847c -6.26  -3.69
iter:  14 10:22:52 -4667.534367c -6.18  -4.01c
iter:  15 10:24:00 -4667.537905c -7.13  -3.86
iter:  16 10:24:55 -4667.537024c -7.52c -4.22c

Converged after 16 iterations.

Dipole moment: (-31.554072, -6.780864, 1.351490) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +498.982761
Potential:     -530.292091
External:        +0.000000
XC:            -4635.282722
Entropy (-ST):   -0.681357
Local:           -0.604294
--------------------------
Free energy:   -4667.877703
Extrapolated:  -4667.537024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92768    1.29198
  0   352      1.01301    0.87476
  0   353      1.07098    0.60666
  0   354      1.10598    0.46954

  1   351      0.67186    1.91858
  1   352      0.76919    1.79803
  1   353      0.84314    1.61903
  1   354      0.88578    1.47012


Fermi level: 0.98783

No gap

Forces in eV/Ang:
  0 Cu   -0.02998   -0.01058   -0.02140
  1 Cu    0.01955    0.01898    0.01208
  2 Cu   -0.00036    0.00975    0.02456
  3 Cu    0.02019   -0.02118   -0.01083
  4 Cu   -0.00613   -0.00489    0.01084
  5 Cu    0.01242    0.00414   -0.00763
  6 Cu   -0.00060   -0.00380   -0.01193
  7 Cu    0.01845   -0.01484    0.00919
  8 Cu    0.01831   -0.00478    0.00530
  9 Cu   -0.00990    0.02192   -0.00273
 10 Cu    0.00248   -0.00187   -0.00107
 11 Cu   -0.01705    0.00563   -0.03694
 12 Cu   -0.01642   -0.02162    0.00393
 13 Cu   -0.00532    0.01380    0.00878
 14 Cu    0.00057   -0.00749   -0.00561
 15 Cu    0.00976    0.00490   -0.00392
 16 Cu    0.00069    0.02562   -0.02598
 17 Cu    0.00220   -0.00501   -0.00969
 18 Cu    0.01876   -0.01478   -0.03251
 19 Cu   -0.00449    0.02431   -0.00799
 20 Cu   -0.00958    0.01936   -0.00499
 21 Cu   -0.02143   -0.01169    0.01735
 22 Cu    0.03241   -0.01510    0.01243
 23 Cu   -0.01850   -0.00407    0.01751
 24 Cu   -0.00274    0.01868   -0.00093
 25 Cu    0.02252   -0.02039   -0.02071
 26 Cu    0.01685    0.00497    0.00409
 27 Cu   -0.01647    0.01302   -0.00619
 28 Cu   -0.01236    0.01226    0.02820
 29 Cu   -0.01557    0.01128   -0.00181
 30 Cu    0.01400   -0.02723   -0.01304
 31 Cu   -0.00821    0.00158    0.00589
 32 Cu    0.01209   -0.00601   -0.01125
 33 Cu    0.00592   -0.01301   -0.00610
 34 Cu    0.01277   -0.01899   -0.01565
 35 Cu    0.01159    0.00468   -0.00343
 36 Cu   -0.00484    0.00476   -0.01684
 37 Cu    0.02147    0.00171    0.00044
 38 Cu    0.00063    0.00767    0.02472
 39 Cu   -0.00124    0.00910    0.00077
 40 Cu   -0.02708    0.01183    0.00693
 41 Cu   -0.04759    0.00544   -0.00634
 42 Cu   -0.01477    0.00037    0.01959
 43 Cu   -0.01068   -0.00098    0.00385
 44 Cu   -0.00041   -0.01862   -0.00192
 45 Cu    0.01234   -0.03649    0.04858
 46 Cu    0.00970   -0.04284   -0.10410
 47 Cu    0.04496    0.04622   -0.02997
 48 Cu    0.02184    0.02274    0.02080
 49 Cu    0.00170    0.00396   -0.01139
 50 Cu    0.00342   -0.01474   -0.01115
 51 Cu   -0.00175    0.02826    0.01216
 52 Cu   -0.00853   -0.02841    0.00723
 53 Cu   -0.00858   -0.00137   -0.02197
 54 Cl    0.02456    0.09579    0.11128
 55 Cl   -0.03330    0.00642   -0.00158
 56 Cl    0.04806    0.06223   -0.03639
 57 Cl    0.01735    0.08799   -0.01093
 58 Cl    0.11974   -0.07651    0.00362
 59 Cl    0.12577   -0.05360    0.01141
 60 Cl    0.02200   -0.00505    0.02031
 61 Cl   -0.04723   -0.08067    0.10146
 62 Cl    0.01115   -0.06790   -0.02816
 63 Cl   -0.07010   -0.00024    0.02462
 64 Cl   -0.02103    0.03543    0.04482
 65 Cl   -0.00138    0.00274   -0.03382
 66 Cl   -0.00177    0.01956   -0.02775
 67 Cl   -0.07458    0.05465   -0.01754
 68 Cl   -0.07740    0.00722    0.05578
 69 Cl    0.00169    0.03242   -0.04046

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.942988    0.057032   10.020338    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.179013    2.312172    9.950681    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.248525    0.059068    9.959070    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.569197    2.347667   10.008650    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.900367    3.077188   12.113718    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.590383    0.793828   12.127813    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.511871    3.080285   12.094780    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.195340    0.834656   12.076454    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518820    1.539247   14.225426    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.840191    3.802985   14.240031    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.911978    1.551568   14.258951    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.233460    3.816419   14.272773    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.913549    0.036192   16.379284    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.216358    2.286580   16.416247    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271250    0.038196   16.384028    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582384    2.299123   16.404335    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888973    3.048103   18.576660    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585859    0.767865   18.504814    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.513993    3.060325   18.581345    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.200246    0.742958   18.540597    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.542401    1.471083   20.635438    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.843159    3.777546   20.737790    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.833152    1.505793   20.613572    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.218790    3.794552   20.701517    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.507063    4.597938    9.873785    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.828855    4.655778   10.013625    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.220739    5.335464   12.075114    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.812693    5.314859   12.079203    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.148978    6.077831   14.198008    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.536837    6.073162   14.252967    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507776    4.586408   16.411717    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898076    4.559425   16.389478    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.182466    5.301478   18.522500    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.832000    5.301670   18.544608    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.117064    6.056458   20.698626    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.501324    6.083063   20.571957    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.511609    0.097938    9.976420    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.788869    2.305647    9.977296    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.147594    3.064076   12.107722    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.840305    0.814730   12.064523    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.156580    1.542430   14.245019    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.480741    3.821462   14.258476    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.518539    0.021930   16.362678    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820783    2.315640   16.379179    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.131105    3.078365   18.543851    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.791615    0.805644   18.479910    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.095100    1.489612   20.560618    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.407931    3.750562   20.771757    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.143302    4.626619    9.983350    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.431867    5.335951   12.086651    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.763673    6.095640   14.217450    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128258    4.561487   16.365907    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.418841    5.299864   18.525737    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.775626    6.044480   20.560037    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.180672    2.275375   22.615773    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.850884    3.838187    8.117257    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.335384    3.890995   25.936866    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.419086    0.603655    4.847179    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.065603    5.921973    5.956815    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.482579   -0.398713   26.158460    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.916423    5.101068   22.569076    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.486428    0.740152    7.166772    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.065609    5.243067    4.858132    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.816651   -1.293170   22.525031    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.171807    2.047350   22.460044    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.286061    3.642739    8.093145    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.648272    0.695513    8.179665    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.318477    7.015460   25.721893    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.737658    3.454657   27.060585    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.768642    2.918509    4.941026    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:26:21 -4668.003627  -1.90
iter:   2 10:27:17 -4668.125246  -2.71  -2.23
iter:   3 10:28:41 -4667.782860c -3.83  -2.40
iter:   4 10:29:35 -4667.597065  -3.96  -2.50
iter:   5 10:30:28 -4668.002544  -3.17  -2.57
iter:   6 10:31:22 -4667.990913  -3.53  -2.24
iter:   7 10:32:16 -4668.106210c -3.12  -2.20
iter:   8 10:33:11 -4667.823992c -4.31  -2.59
iter:   9 10:34:06 -4667.585458  -4.17  -2.68
iter:  10 10:34:58 -4667.498437c -4.26  -2.83
iter:  11 10:35:52 -4667.558493c -4.26  -2.79
iter:  12 10:36:45 -4667.749444c -3.91  -2.60
iter:  13 10:37:38 -4667.596345c -4.66  -2.73
iter:  14 10:38:30 -4667.502490c -4.92  -2.95
iter:  15 10:39:24 -4667.502583c -5.90  -3.61
iter:  16 10:40:19 -4667.502093c -5.26  -3.66
iter:  17 10:41:18 -4667.491496c -6.05  -3.80
iter:  18 10:42:15 -4667.507488c -6.05  -3.56
iter:  19 10:43:10 -4667.498763c -6.57  -3.67
iter:  20 10:44:06 -4667.497801c -6.51  -4.19c
iter:  21 10:45:02 -4667.499157c -7.53c -4.24c

Converged after 21 iterations.

Dipole moment: (-33.160811, -19.191238, 1.339013) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +499.224066
Potential:     -530.515961
External:        +0.000000
XC:            -4635.268975
Entropy (-ST):   -0.675481
Local:           -0.600546
--------------------------
Free energy:   -4667.836898
Extrapolated:  -4667.499157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.93090    1.30142
  0   352      1.02646    0.83482
  0   353      1.07960    0.59266
  0   354      1.11097    0.47062

  1   351      0.68696    1.91056
  1   352      0.77329    1.80018
  1   353      0.84092    1.64165
  1   354      0.88871    1.47924


Fermi level: 0.99311

No gap

Forces in eV/Ang:
  0 Cu   -0.10967   -0.04962   -0.04338
  1 Cu    0.04038    0.06934    0.02911
  2 Cu    0.01746    0.00128    0.08577
  3 Cu    0.03328   -0.07223   -0.04575
  4 Cu   -0.03277   -0.01937    0.02215
  5 Cu    0.03126    0.03673   -0.00881
  6 Cu    0.00360   -0.01267   -0.02431
  7 Cu    0.03971   -0.04122    0.03518
  8 Cu    0.04743    0.00373    0.02564
  9 Cu    0.01444    0.04825   -0.01161
 10 Cu    0.02585   -0.00557   -0.00112
 11 Cu   -0.03575    0.01085   -0.09901
 12 Cu   -0.03778   -0.06302   -0.01760
 13 Cu   -0.01067    0.05736    0.01810
 14 Cu    0.02131   -0.03228   -0.05075
 15 Cu    0.03820    0.01049   -0.01541
 16 Cu   -0.02730    0.07894   -0.07798
 17 Cu   -0.01101    0.01534   -0.01651
 18 Cu    0.02749   -0.02585   -0.13246
 19 Cu   -0.01511    0.07104   -0.04177
 20 Cu   -0.02741    0.08269   -0.03810
 21 Cu   -0.07526   -0.01848    0.03310
 22 Cu    0.09522   -0.05970    0.03889
 23 Cu   -0.07157    0.00500    0.06396
 24 Cu   -0.01741    0.02700    0.00840
 25 Cu    0.06260   -0.07093   -0.04030
 26 Cu    0.04139    0.00437    0.04439
 27 Cu   -0.04143    0.05899   -0.00789
 28 Cu   -0.02304    0.02313    0.07988
 29 Cu   -0.03012    0.01403   -0.02927
 30 Cu    0.06200   -0.08123   -0.05363
 31 Cu   -0.01223    0.02484    0.01281
 32 Cu    0.04839   -0.01585   -0.05209
 33 Cu    0.02980   -0.02089   -0.02058
 34 Cu    0.04123   -0.06235   -0.01951
 35 Cu    0.01641   -0.00005    0.00071
 36 Cu   -0.03716   -0.01547   -0.07936
 37 Cu    0.05624   -0.00391    0.01134
 38 Cu    0.00326    0.02119    0.05415
 39 Cu   -0.02258    0.01750    0.03185
 40 Cu   -0.07123    0.04073    0.00702
 41 Cu   -0.11783    0.00251   -0.02406
 42 Cu   -0.02589   -0.00929    0.03105
 43 Cu   -0.02312   -0.03957   -0.00525
 44 Cu   -0.02546   -0.02278    0.02021
 45 Cu    0.04645   -0.09863    0.11763
 46 Cu    0.03988   -0.11032   -0.31175
 47 Cu    0.12054    0.11551   -0.01291
 48 Cu    0.03640    0.04420    0.05933
 49 Cu    0.00531    0.00055   -0.03792
 50 Cu    0.01103   -0.04712   -0.04083
 51 Cu    0.00713    0.06528    0.02182
 52 Cu   -0.01481   -0.06040    0.01234
 53 Cu   -0.03431   -0.00664   -0.02788
 54 Cl    0.03512    0.14333    0.28563
 55 Cl   -0.05494    0.01449    0.07852
 56 Cl    0.18248    0.11476   -0.15491
 57 Cl   -0.03329    0.13955   -0.01050
 58 Cl    0.05988   -0.11051   -0.02575
 59 Cl    0.51346    0.14166   -0.15838
 60 Cl    0.02934    0.00163   -0.00052
 61 Cl    0.00197   -0.06058    0.06726
 62 Cl   -0.01048   -0.24686   -0.00516
 63 Cl   -0.12650   -0.02495    0.06072
 64 Cl   -0.07747    0.03860    0.11479
 65 Cl    0.02563    0.04463    0.03247
 66 Cl    0.00351   -0.00914    0.00157
 67 Cl   -0.54126   -0.26466    0.10183
 68 Cl   -0.16209   -0.03994    0.07728
 69 Cl    0.01277    0.17879    0.01044

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.942161    0.043972   10.020646    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.193356    2.304091    9.959469    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.256879    0.047434    9.978212    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.578895    2.331294    9.992052    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.897169    3.068878   12.112348    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.594091    0.800239   12.128183    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517671    3.074186   12.095466    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.200683    0.825399   12.084956    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.522213    1.539709   14.235439    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.841540    3.805977   14.240744    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.912827    1.549193   14.260540    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.226184    3.813289   14.259725    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.908071    0.026078   16.375141    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.211471    2.290148   16.414068    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275781    0.027288   16.377385    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585129    2.297159   16.403941    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.879498    3.055387   18.573752    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584945    0.771085   18.501682    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512966    3.054324   18.566374    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.197225    0.749359   18.533320    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.528979    1.486448   20.636814    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.829129    3.774595   20.745303    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.841976    1.498144   20.615366    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.204053    3.797527   20.705300    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.514933    4.587554    9.885329    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.839664    4.640838   10.018053    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.225939    5.330229   12.085189    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.812714    5.320601   12.084670    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.148209    6.078223   14.211046    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.531776    6.073511   14.246938    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.516204    4.569681   16.398134    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898114    4.560817   16.386446    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.187966    5.295549   18.516846    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.833654    5.300064   18.539415    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.116257    6.049896   20.692825    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.496401    6.081462   20.565211    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.515339    0.087182    9.984650    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.803591    2.291907    9.980950    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.149781    3.062356   12.108519    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.840245    0.812319   12.075976    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.149418    1.543664   14.247261    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.467588    3.816547   14.257588    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.517123    0.017905   16.372781    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.823747    2.299481   16.384202    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.122606    3.075066   18.553938    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.796691    0.788065   18.495039    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.097856    1.488135   20.560102    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.414695    3.756029   20.795633    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.153835    4.622642    9.997129    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437287    5.329987   12.090436    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.759836    6.087902   14.216800    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.131775    4.558526   16.373326    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.417989    5.291570   18.533726    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.767150    6.045472   20.570977    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.191785    2.321784   22.621895    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.868729    3.838094    8.127312    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.311856    3.871991   25.942877    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.399970    0.660143    4.842228    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.001274    5.971216    5.926492    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.506462   -0.320669   26.093522    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.917809    5.120681   22.568160    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.553294    0.809547    7.034468    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.989433    5.271229    4.844967    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.775321   -1.254710   22.536504    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.141161    2.073735   22.476737    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.322444    3.629156    8.099607    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.661632    0.670766    8.176855    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.377526    6.900100   25.741116    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.706585    3.425822   27.063841    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.820932    2.939884    4.973523    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:46:29 -4668.200728  -2.06
iter:   2 10:47:25 -4667.705010  -2.87  -2.31
iter:   3 10:48:20 -4667.684644  -4.04  -2.40
iter:   4 10:49:16 -4667.671731c -3.86  -2.61
iter:   5 10:50:11 -4667.639314c -3.64  -2.50
iter:   6 10:51:07 -4667.551886c -3.80  -2.69
iter:   7 10:52:01 -4667.606932c -4.09  -2.79
iter:   8 10:52:54 -4667.584941c -4.74  -2.92
iter:   9 10:53:48 -4667.537852c -4.40  -2.90
iter:  10 10:54:42 -4667.537774c -5.31  -3.46
iter:  11 10:55:37 -4667.541767c -5.06  -3.56
iter:  12 10:56:32 -4667.535698c -5.64  -3.65
iter:  13 10:57:26 -4667.537525c -6.62  -3.87
iter:  14 10:58:20 -4667.536826c -6.00  -3.95
iter:  15 10:59:14 -4667.539047c -6.65  -4.15c
iter:  16 11:00:07 -4667.536952c -7.08  -4.04c
iter:  17 11:01:02 -4667.537773c -6.69  -4.24c
iter:  18 11:01:53 -4667.537392c -7.39  -4.40c
iter:  19 11:02:40 -4667.537474c -7.48c -4.57c

Converged after 19 iterations.

Dipole moment: (-32.117436, -9.406495, 1.350877) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +499.058932
Potential:     -530.354263
External:        +0.000000
XC:            -4635.295119
Entropy (-ST):   -0.678523
Local:           -0.607762
--------------------------
Free energy:   -4667.876735
Extrapolated:  -4667.537474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92927    1.29087
  0   352      1.01632    0.86510
  0   353      1.07346    0.60186
  0   354      1.10789    0.46756

  1   351      0.67545    1.91681
  1   352      0.76918    1.80048
  1   353      0.84139    1.62849
  1   354      0.88667    1.47190


Fermi level: 0.98918

No gap

Forces in eV/Ang:
  0 Cu   -0.04787   -0.01749   -0.02482
  1 Cu    0.02111    0.03054    0.01933
  2 Cu    0.00451    0.00692    0.03771
  3 Cu    0.02344   -0.03179   -0.01255
  4 Cu   -0.01211   -0.00902    0.01324
  5 Cu    0.01617    0.01147   -0.00463
  6 Cu    0.00002   -0.00519   -0.01210
  7 Cu    0.02069   -0.01925    0.01654
  8 Cu    0.02358   -0.00315    0.00891
  9 Cu   -0.00609    0.02788   -0.00502
 10 Cu    0.00702   -0.00244   -0.00078
 11 Cu   -0.02100    0.00599   -0.05007
 12 Cu   -0.02051   -0.02925   -0.00069
 13 Cu   -0.00641    0.02225    0.00814
 14 Cu    0.00461   -0.01265   -0.01532
 15 Cu    0.01457    0.00605   -0.00867
 16 Cu   -0.00586    0.03629   -0.03429
 17 Cu    0.00081    0.00021   -0.01083
 18 Cu    0.02038   -0.01534   -0.05062
 19 Cu   -0.00549    0.03353   -0.01503
 20 Cu   -0.01261    0.03299   -0.00901
 21 Cu   -0.03207   -0.01394    0.01860
 22 Cu    0.04373   -0.02615    0.01762
 23 Cu   -0.02938   -0.00027    0.02654
 24 Cu   -0.00545    0.02016    0.00411
 25 Cu    0.03009   -0.03008   -0.02161
 26 Cu    0.02154    0.00586    0.01467
 27 Cu   -0.02162    0.02175   -0.00344
 28 Cu   -0.01411    0.01494    0.03720
 29 Cu   -0.01902    0.01265   -0.00832
 30 Cu    0.02277   -0.03738   -0.02367
 31 Cu   -0.00820    0.00743    0.00480
 32 Cu    0.02083   -0.00926   -0.01823
 33 Cu    0.00999   -0.01501   -0.00646
 34 Cu    0.01676   -0.02710   -0.01733
 35 Cu    0.01233    0.00400   -0.00230
 36 Cu   -0.01022   -0.00130   -0.03453
 37 Cu    0.03134    0.00583    0.00791
 38 Cu    0.00175    0.01079    0.03016
 39 Cu   -0.00407    0.01038    0.01000
 40 Cu   -0.03557    0.01639    0.00696
 41 Cu   -0.06155    0.00510   -0.00926
 42 Cu   -0.01619   -0.00096    0.02124
 43 Cu   -0.01194   -0.00945    0.00102
 44 Cu   -0.00434   -0.01885    0.00475
 45 Cu    0.01771   -0.04978    0.06134
 46 Cu    0.01560   -0.05609   -0.14024
 47 Cu    0.05940    0.05831   -0.02915
 48 Cu    0.02420    0.02574    0.03033
 49 Cu    0.00203    0.00256   -0.01447
 50 Cu    0.00453   -0.02173   -0.01747
 51 Cu    0.00071    0.03505    0.01231
 52 Cu   -0.01021   -0.03405    0.00942
 53 Cu   -0.01099   -0.00209   -0.02317
 54 Cl    0.02165    0.08817    0.13791
 55 Cl   -0.03290    0.00304    0.03922
 56 Cl    0.08248    0.07107   -0.07662
 57 Cl   -0.01199    0.06500   -0.01586
 58 Cl    0.05800   -0.08877   -0.02377
 59 Cl    0.11552    0.00048   -0.03609
 60 Cl    0.01904   -0.00114    0.01805
 61 Cl   -0.00345   -0.04055    0.06564
 62 Cl    0.00403   -0.09965   -0.01831
 63 Cl   -0.07812   -0.00436    0.04565
 64 Cl   -0.02910    0.03302    0.05939
 65 Cl    0.00499    0.01410    0.00906
 66 Cl   -0.00855    0.00193    0.00590
 67 Cl   -0.13509   -0.06267    0.01281
 68 Cl   -0.07041   -0.00537    0.02822
 69 Cl   -0.00451    0.04420   -0.02181

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.933958    0.045626   10.020021    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.190567    2.308215    9.961214    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.253604    0.051387    9.982156    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.577209    2.332195    9.993792    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.898271    3.069653   12.113339    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.594529    0.801451   12.129261    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517178    3.076371   12.093827    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202296    0.823867   12.082529    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.520770    1.540123   14.233377    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.841231    3.809337   14.239735    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.911581    1.549289   14.258457    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.225283    3.814246   14.257325    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.905354    0.026171   16.374014    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.207063    2.292252   16.412922    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273111    0.028182   16.374858    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583199    2.298889   16.399784    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.883695    3.058148   18.571641    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.588871    0.771831   18.497265    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.518215    3.054614   18.557579    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199116    0.750119   18.530791    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.528029    1.490111   20.629242    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.833510    3.769954   20.740659    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.847766    1.491492   20.613806    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.210333    3.797045   20.702474    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.509581    4.591824    9.880103    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.839491    4.640698   10.015251    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.226289    5.331939   12.085065    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.811335    5.322084   12.083085    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.147607    6.080009   14.212130    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.530287    6.075391   14.245118    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.517097    4.571534   16.394858    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898797    4.564043   16.388248    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196137    5.296790   18.517825    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.837490    5.301523   18.539582    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.119660    6.045028   20.691075    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.500277    6.078980   20.567424    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.511039    0.089566    9.972811    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.802480    2.296413    9.981432    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.151439    3.065229   12.110655    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.837457    0.815558   12.072665    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.145761    1.545926   14.245230    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.466583    3.819644   14.257758    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.515332    0.020893   16.374010    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820335    2.302626   16.380222    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126258    3.076251   18.545329    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.800468    0.783396   18.496439    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.101065    1.484524   20.544085    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.423565    3.750524   20.791730    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.151208    4.626360    9.996532    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437032    5.332896   12.086415    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.759395    6.089116   14.212325    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.133826    4.565579   16.374285    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.423712    5.290310   18.537908    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.770164    6.048443   20.572184    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.186141    2.319685   22.622087    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.861644    3.837709    8.129137    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.324930    3.883775   25.925635    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.396961    0.653978    4.862016    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.025567    5.943618    5.950904    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.501126   -0.338161   26.109882    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.919301    5.116513   22.570279    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.536535    0.784683    7.083481    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.010153    5.253187    4.866635    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.766118   -1.274919   22.532209    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.139370    2.077665   22.476491    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.312632    3.634788    8.100246    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.662915    0.676563    8.179711    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.353469    6.915608   25.744300    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.713554    3.441740   27.040416    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.804127    2.938879    4.986170    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:03:53 -4667.646375  -2.91
iter:   2 11:04:44 -4668.050216  -3.38  -2.64
iter:   3 11:05:38 -4667.598387  -3.88  -2.45
iter:   4 11:06:31 -4667.595596  -5.36  -2.94
iter:   5 11:07:25 -4667.549014c -4.58  -2.95
iter:   6 11:08:20 -4667.563886c -4.76  -2.83
iter:   7 11:09:30 -4667.559854c -5.23  -3.31
iter:   8 11:10:25 -4667.557863c -4.91  -3.40
iter:   9 11:11:18 -4667.557758c -6.04  -3.63
iter:  10 11:12:13 -4667.552083c -5.53  -3.65
iter:  11 11:13:07 -4667.553405c -6.16  -3.52
iter:  12 11:14:01 -4667.553491c -6.29  -3.79
iter:  13 11:14:55 -4667.553452c -6.79  -4.09c
iter:  14 11:15:49 -4667.554473c -6.71  -4.03c
iter:  15 11:16:42 -4667.554388c -7.27  -4.39c
iter:  16 11:17:37 -4667.554473c -7.30  -4.46c
iter:  17 11:18:30 -4667.554496c -7.48c -4.64c

Converged after 17 iterations.

Dipole moment: (-32.107280, -11.555638, 1.346670) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +499.102478
Potential:     -530.362488
External:        +0.000000
XC:            -4635.348027
Entropy (-ST):   -0.675406
Local:           -0.608756
--------------------------
Free energy:   -4667.892199
Extrapolated:  -4667.554496

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.92428    1.28978
  0   352      1.01176    0.86180
  0   353      1.06891    0.59902
  0   354      1.10250    0.46811

  1   351      0.67346    1.91419
  1   352      0.76148    1.80488
  1   353      0.83335    1.63691
  1   354      0.88245    1.46795


Fermi level: 0.98394

No gap

Forces in eV/Ang:
  0 Cu   -0.01487   -0.02088   -0.00435
  1 Cu    0.02477    0.01467    0.02362
  2 Cu    0.00588    0.00243    0.02496
  3 Cu    0.01778   -0.01811   -0.00694
  4 Cu   -0.01914   -0.00465    0.01096
  5 Cu    0.00869    0.01632   -0.00525
  6 Cu    0.00233   -0.00519   -0.00821
  7 Cu    0.01262   -0.01243    0.00865
  8 Cu    0.02143    0.00294    0.01322
  9 Cu   -0.00757    0.02368   -0.00439
 10 Cu    0.00713    0.00299    0.00356
 11 Cu   -0.02069    0.00725   -0.03715
 12 Cu   -0.01493   -0.01843   -0.00370
 13 Cu    0.00355    0.01826   -0.00107
 14 Cu    0.00902   -0.00579   -0.01064
 15 Cu    0.01606    0.00711   -0.00457
 16 Cu   -0.00712    0.01675   -0.02696
 17 Cu    0.00753   -0.00306   -0.00904
 18 Cu    0.01331   -0.01688   -0.02957
 19 Cu   -0.00043    0.02686   -0.01519
 20 Cu   -0.00527    0.01551    0.01476
 21 Cu   -0.02282   -0.01112    0.03217
 22 Cu    0.03040   -0.00717    0.01592
 23 Cu   -0.03448    0.00145    0.02693
 24 Cu    0.01007    0.01540    0.01182
 25 Cu    0.00566   -0.00939    0.01246
 26 Cu    0.01322    0.00373    0.00364
 27 Cu   -0.01653    0.02120   -0.00186
 28 Cu   -0.01318    0.01406    0.02447
 29 Cu   -0.01841    0.01164   -0.00335
 30 Cu    0.01694   -0.03504   -0.01742
 31 Cu   -0.00865    0.00584   -0.00464
 32 Cu    0.00346   -0.01185   -0.02288
 33 Cu    0.00873   -0.01876   -0.00890
 34 Cu    0.02077   -0.01504   -0.01260
 35 Cu    0.01378    0.00640   -0.00024
 36 Cu   -0.00361    0.00383   -0.02501
 37 Cu    0.02764    0.00564    0.00467
 38 Cu   -0.00464    0.00827    0.01758
 39 Cu   -0.00316    0.00386    0.00915
 40 Cu   -0.02694    0.01264    0.00862
 41 Cu   -0.05491    0.00262   -0.00917
 42 Cu   -0.00655   -0.00083    0.01350
 43 Cu    0.00135   -0.01972    0.01052
 44 Cu   -0.00511   -0.02102    0.01706
 45 Cu    0.00066   -0.03067    0.01420
 46 Cu    0.02865    0.00005   -0.00464
 47 Cu    0.03535    0.04777   -0.02332
 48 Cu    0.02472    0.01375    0.02761
 49 Cu    0.00434    0.00262   -0.01558
 50 Cu   -0.00195   -0.01939    0.00015
 51 Cu   -0.00592    0.01177    0.00684
 52 Cu   -0.01856   -0.02472   -0.00850
 53 Cu   -0.01748   -0.01911    0.00544
 54 Cl    0.01545    0.03983    0.01801
 55 Cl   -0.02198   -0.00767   -0.00179
 56 Cl    0.06879    0.06259   -0.06228
 57 Cl   -0.02057    0.00920   -0.01950
 58 Cl    0.07832   -0.07523   -0.01274
 59 Cl   -0.01669   -0.04218   -0.01008
 60 Cl    0.01461    0.00206   -0.00385
 61 Cl   -0.02084   -0.06649    0.06953
 62 Cl    0.01670   -0.02079   -0.02255
 63 Cl   -0.05022    0.02476    0.02525
 64 Cl   -0.01809    0.01853    0.04126
 65 Cl    0.00429    0.01924    0.01896
 66 Cl   -0.03088    0.00194   -0.00950
 67 Cl    0.02073   -0.01380   -0.02576
 68 Cl   -0.07431   -0.00994    0.02547
 69 Cl   -0.00651    0.05213   -0.02729

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.922036    0.048031   10.019112    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.186514    2.314210    9.963751    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.248843    0.057131    9.987888    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.574758    2.333506    9.996321    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899872    3.070779   12.114780    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.595167    0.803212   12.130827    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.516460    3.079547   12.091446    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204639    0.821641   12.079002    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518673    1.540725   14.230379    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.840781    3.814221   14.238269    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.909770    1.549429   14.255431    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.223974    3.815638   14.253836    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.901404    0.026306   16.372377    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200657    2.295311   16.411255    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269231    0.029483   16.371186    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580393    2.301403   16.393741    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889795    3.062160   18.568573    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594577    0.772916   18.490844    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.525843    3.055034   18.544795    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.201864    0.751222   18.527115    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.526648    1.495436   20.618237    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.839877    3.763209   20.733909    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.856181    1.481824   20.611539    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.219459    3.796345   20.698368    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.501802    4.598029    9.872507    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.839238    4.640494   10.011180    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.226797    5.334423   12.084884    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.809331    5.324238   12.080780    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.146731    6.082605   14.213705    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.528123    6.078122   14.242472    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.518395    4.574228   16.390096    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.899790    4.568730   16.390867    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.208012    5.298593   18.519248    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.843066    5.303642   18.539826    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.124607    6.037953   20.688531    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.505910    6.075373   20.570640    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.504790    0.093030    9.955604    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.800866    2.302961    9.982134    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.153851    3.069405   12.113760    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.833405    0.820265   12.067852    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.140446    1.549214   14.242278    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.465122    3.824144   14.258005    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.512730    0.025236   16.375796    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815377    2.307198   16.374438    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.131567    3.077975   18.532818    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.805957    0.776611   18.498474    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.105729    1.479277   20.520806    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436456    3.742524   20.786058    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.147391    4.631764    9.995665    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436662    5.337123   12.080572    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.758754    6.090882   14.205822    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.136807    4.575830   16.375678    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432029    5.288479   18.543985    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.774544    6.052760   20.573937    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.177938    2.316635   22.622364    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.851346    3.837151    8.131789    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.343931    3.900901   25.900576    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.392588    0.645019    4.890775    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.060872    5.903508    5.986383    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.493372   -0.363582   26.133660    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.921469    5.110456   22.573359    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.512180    0.748548    7.154715    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.040267    5.226966    4.898127    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.752743   -1.304289   22.525968    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.136766    2.083377   22.476134    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.298373    3.642974    8.101175    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.664778    0.684988    8.183861    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.318505    6.938146   25.748929    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.723683    3.464875   27.006371    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.779703    2.937419    5.004551    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:19:54 -4667.844439  -2.58
iter:   2 11:20:47 -4668.711437  -2.93  -2.43
iter:   3 11:21:42 -4667.708073  -3.31  -2.28
iter:   4 11:22:37 -4667.659744  -4.78  -2.67
iter:   5 11:23:30 -4667.569877c -4.43  -2.78
iter:   6 11:24:24 -4667.569800c -4.40  -2.78
iter:   7 11:25:19 -4667.568760c -4.74  -3.19
iter:   8 11:26:11 -4667.583792c -4.58  -3.28
iter:   9 11:27:05 -4667.562397c -5.42  -3.29
iter:  10 11:27:58 -4667.562469c -5.16  -3.42
iter:  11 11:28:49 -4667.570962c -5.58  -3.32
iter:  12 11:29:43 -4667.562888c -5.51  -3.58
iter:  13 11:30:37 -4667.564356c -6.57  -3.80
iter:  14 11:31:34 -4667.565957c -6.23  -3.96
iter:  15 11:32:50 -4667.565864c -6.98  -4.16c
iter:  16 11:33:44 -4667.566715c -6.84  -4.26c
iter:  17 11:34:38 -4667.565435c -7.00  -4.10c
iter:  18 11:35:31 -4667.565266c -7.64c -4.59c

Converged after 18 iterations.

Dipole moment: (-31.921670, -14.618421, 1.344100) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +499.250551
Potential:     -530.461577
External:        +0.000000
XC:            -4635.412793
Entropy (-ST):   -0.671236
Local:           -0.605830
--------------------------
Free energy:   -4667.900884
Extrapolated:  -4667.565266

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.91638    1.29003
  0   352      1.00478    0.85756
  0   353      1.06202    0.59499
  0   354      1.09414    0.46995

  1   351      0.67029    1.91026
  1   352      0.75025    1.81076
  1   353      0.82136    1.64907
  1   354      0.87627    1.46142


Fermi level: 0.97610

No gap

Forces in eV/Ang:
  0 Cu    0.03241   -0.02827    0.02450
  1 Cu    0.02983   -0.00822    0.02730
  2 Cu    0.00762   -0.00576    0.00569
  3 Cu    0.01000    0.00232    0.00064
  4 Cu   -0.02873    0.00220    0.00607
  5 Cu   -0.00235    0.02292   -0.00916
  6 Cu    0.00509   -0.00501   -0.00368
  7 Cu    0.00056   -0.00303   -0.00223
  8 Cu    0.01834    0.01262    0.01661
  9 Cu   -0.01001    0.01869   -0.00646
 10 Cu    0.00722    0.01138    0.00741
 11 Cu   -0.01984    0.00939   -0.02165
 12 Cu   -0.00688   -0.00312   -0.01371
 13 Cu    0.01762    0.01269   -0.01810
 14 Cu    0.01691    0.00427   -0.00896
 15 Cu    0.01863    0.00902   -0.00367
 16 Cu   -0.00921   -0.01067   -0.01856
 17 Cu    0.01905   -0.00839   -0.00910
 18 Cu    0.00337   -0.01912   -0.00131
 19 Cu    0.00689    0.01633   -0.01913
 20 Cu    0.00506   -0.00945    0.04507
 21 Cu   -0.00961   -0.00586    0.04946
 22 Cu    0.01485    0.01884    0.01204
 23 Cu   -0.04252    0.00379    0.02810
 24 Cu    0.03243    0.00985    0.02258
 25 Cu   -0.03021    0.02065    0.06045
 26 Cu    0.00127    0.00023   -0.01277
 27 Cu   -0.00943    0.02167    0.00075
 28 Cu   -0.01194    0.01349    0.00435
 29 Cu   -0.01782    0.01056   -0.00050
 30 Cu    0.00955   -0.03156   -0.01282
 31 Cu   -0.00973    0.00382   -0.02311
 32 Cu   -0.02139   -0.01553   -0.03114
 33 Cu    0.00851   -0.02412   -0.01510
 34 Cu    0.02850    0.00047   -0.00480
 35 Cu    0.01584    0.00845    0.00205
 36 Cu    0.00475    0.00847   -0.02938
 37 Cu    0.02349    0.00636   -0.00042
 38 Cu   -0.01499    0.00534   -0.00266
 39 Cu   -0.00264   -0.00524    0.01060
 40 Cu   -0.01421    0.00752    0.00633
 41 Cu   -0.04580   -0.00115   -0.01269
 42 Cu    0.00711   -0.00021   -0.00210
 43 Cu    0.02191   -0.03521    0.01794
 44 Cu   -0.00669   -0.02297    0.03349
 45 Cu   -0.02697   -0.00591   -0.05635
 46 Cu    0.04781    0.07602    0.17876
 47 Cu    0.00146    0.03493   -0.01661
 48 Cu    0.02473   -0.00324    0.02211
 49 Cu    0.00789    0.00307   -0.01553
 50 Cu   -0.01123   -0.01621    0.02184
 51 Cu   -0.01520   -0.02154   -0.00591
 52 Cu   -0.03147   -0.01161   -0.03679
 53 Cu   -0.02817   -0.04568    0.04583
 54 Cl    0.00362   -0.01254   -0.10164
 55 Cl   -0.00616   -0.01860   -0.04415
 56 Cl    0.06505    0.05844   -0.04523
 57 Cl   -0.02970   -0.05844   -0.03094
 58 Cl    0.07480   -0.06243   -0.01609
 59 Cl   -0.19665   -0.08579    0.02160
 60 Cl    0.00495    0.01602   -0.02012
 61 Cl   -0.02001   -0.08443    0.07022
 62 Cl    0.02648    0.07023   -0.02727
 63 Cl   -0.02136    0.06697    0.01182
 64 Cl   -0.01078    0.00089    0.02806
 65 Cl    0.00356    0.02403    0.03789
 66 Cl   -0.05687    0.00301   -0.02346
 67 Cl    0.20050    0.02556   -0.06149
 68 Cl   -0.05900   -0.01815    0.02156
 69 Cl   -0.00686    0.05472   -0.03083

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.908789    0.054039   10.019380    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.176041    2.328174    9.965245    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.238868    0.068552    9.984430    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.566129    2.343856   10.005830    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.898856    3.076757   12.117788    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.593007    0.806194   12.130219    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513038    3.085710   12.087498    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204400    0.823806   12.069015    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518428    1.542617   14.224254    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.840982    3.820299   14.235008    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.910232    1.551654   14.252350    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.225958    3.819801   14.253056    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.900116    0.030111   16.371105    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198898    2.300098   16.409469    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266869    0.035170   16.367651    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579865    2.307058   16.388070    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898500    3.065075   18.564627    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.601684    0.772916   18.484948    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.534047    3.058625   18.535836    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.206399    0.753216   18.522768    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.531499    1.494314   20.606826    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.849933    3.758428   20.727452    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.863342    1.475623   20.610428    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.228883    3.793811   20.698670    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.489327    4.611111    9.860893    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.829906    4.649295   10.007861    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.224369    5.340539   12.079343    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.804934    5.327922   12.074827    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.146154    6.086936   14.208795    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.528616    6.082138   14.241051    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.519960    4.580917   16.389741    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901658    4.575140   16.392279    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.215911    5.303281   18.519961    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.848479    5.305451   18.542160    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.135239    6.032220   20.689188    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.515454    6.073417   20.579178    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.493554    0.103843    9.925571    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.792545    2.316831    9.981078    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.153090    3.076134   12.115435    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.827230    0.826348   12.057768    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.137393    1.553357   14.238621    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.465144    3.830668   14.257088    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511383    0.031732   16.370792    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.811963    2.315494   16.367190    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.138681    3.079753   18.519556    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807097    0.777308   18.486679    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.114817    1.480140   20.506729    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.448707    3.736861   20.768889    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.139409    4.641614    9.989762    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.433779    5.345271   12.068894    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.760478    6.093792   14.199633    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.137477    4.586897   16.372416    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.435574    5.289050   18.540110    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.780574    6.053981   20.568721    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.163281    2.284913   22.616678    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.828624    3.836449    8.124925    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.384083    3.932501   25.871089    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.397936    0.597103    4.920799    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.142958    5.822042    6.042420    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.467728   -0.447960   26.202057    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.926093    5.092492   22.576944    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.441574    0.662045    7.320642    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.122288    5.177143    4.938415    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.765053   -1.354070   22.513208    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.152186    2.065588   22.472046    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.259098    3.664194    8.102999    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.655669    0.710657    8.188397    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.248872    7.040748   25.742744    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.749964    3.510613   26.969519    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.721638    2.932652    5.004452    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:36:54 -4668.235418  -2.01
iter:   2 11:37:48 -4669.578450  -2.59  -2.25
iter:   3 11:38:41 -4667.866280  -3.06  -2.12
iter:   4 11:39:34 -4667.811284  -4.13  -2.50
iter:   5 11:40:27 -4667.673327c -3.90  -2.53
iter:   6 11:41:19 -4667.625164c -3.49  -2.52
iter:   7 11:42:12 -4667.643230c -4.39  -2.78
iter:   8 11:43:05 -4667.594736c -4.02  -2.88
iter:   9 11:43:58 -4667.610551c -4.57  -3.16
iter:  10 11:44:52 -4667.606000c -4.38  -3.23
iter:  11 11:45:45 -4667.592260c -5.42  -3.40
iter:  12 11:46:37 -4667.593930c -5.99  -3.47
iter:  13 11:47:24 -4667.594951c -5.29  -3.73
iter:  14 11:48:37 -4667.596143c -6.16  -3.98
iter:  15 11:50:23 -4667.595875c -6.95  -3.99
iter:  16 11:51:48 -4667.594392c -6.07  -4.02c
iter:  17 11:52:50 -4667.595706c -6.99  -4.18c
iter:  18 11:53:46 -4667.595203c -6.93  -4.26c
iter:  19 11:54:42 -4667.594711c -7.02  -4.32c
iter:  20 11:55:39 -4667.594738c -8.13c -4.62c

Converged after 20 iterations.

Dipole moment: (-31.426140, -23.177333, 1.360236) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +497.395537
Potential:     -529.078177
External:        +0.000000
XC:            -4634.980178
Entropy (-ST):   -0.662706
Local:           -0.600566
--------------------------
Free energy:   -4667.926091
Extrapolated:  -4667.594738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.90356    1.29625
  0   352      0.99879    0.83092
  0   353      1.05401    0.58073
  0   354      1.08183    0.47303

  1   351      0.66726    1.90275
  1   352      0.73319    1.82015
  1   353      0.79928    1.67876
  1   354      0.86792    1.44914


Fermi level: 0.96464

No gap

Forces in eV/Ang:
  0 Cu    0.02898   -0.01778    0.01965
  1 Cu    0.02858   -0.00697    0.01303
  2 Cu    0.02387   -0.01318    0.00560
  3 Cu    0.01225    0.00159   -0.01598
  4 Cu   -0.03078    0.00325    0.00354
  5 Cu   -0.00926    0.03211   -0.00242
  6 Cu    0.00326   -0.00410    0.00630
  7 Cu    0.00207    0.00240    0.00445
  8 Cu    0.01288    0.02374    0.01955
  9 Cu   -0.01489    0.01635   -0.00855
 10 Cu    0.00593    0.01963    0.00590
 11 Cu   -0.02693    0.01075   -0.02002
 12 Cu   -0.00106    0.00500   -0.02376
 13 Cu    0.02272    0.01150   -0.03433
 14 Cu    0.02978    0.00427   -0.01648
 15 Cu    0.02190    0.00465   -0.00623
 16 Cu   -0.01303   -0.02488   -0.01154
 17 Cu    0.01261   -0.00578    0.00823
 18 Cu   -0.01299   -0.02048    0.02283
 19 Cu    0.00391    0.00875   -0.01570
 20 Cu    0.02260   -0.01291    0.05007
 21 Cu   -0.00991   -0.00322    0.05692
 22 Cu    0.01973    0.03040    0.00069
 23 Cu   -0.03669    0.00527    0.02222
 24 Cu    0.03952   -0.00179    0.01589
 25 Cu   -0.00398    0.00546    0.05206
 26 Cu   -0.00273   -0.00298   -0.01577
 27 Cu   -0.00148    0.02546    0.01320
 28 Cu   -0.00870    0.01450   -0.00215
 29 Cu   -0.02375    0.01130   -0.00579
 30 Cu    0.00286   -0.03126   -0.02145
 31 Cu   -0.01036    0.00158   -0.03837
 32 Cu   -0.02354   -0.01990   -0.03162
 33 Cu    0.00567   -0.01966   -0.01797
 34 Cu    0.02164    0.01307   -0.01380
 35 Cu    0.00626    0.00597   -0.01362
 36 Cu    0.00901    0.00009   -0.05582
 37 Cu    0.02747    0.00393   -0.00919
 38 Cu   -0.02715    0.00703   -0.01071
 39 Cu   -0.01092   -0.01546    0.01241
 40 Cu   -0.00572    0.00606    0.00042
 41 Cu   -0.03998   -0.00159   -0.01610
 42 Cu    0.01184   -0.00589   -0.01635
 43 Cu    0.03983   -0.04542    0.01417
 44 Cu   -0.01322   -0.02918    0.05342
 45 Cu   -0.01240   -0.00185   -0.03043
 46 Cu    0.03976    0.05966    0.18105
 47 Cu   -0.01783    0.02155   -0.02191
 48 Cu    0.01290   -0.03228    0.02400
 49 Cu    0.00125    0.01652    0.00150
 50 Cu   -0.02299   -0.01315    0.02646
 51 Cu   -0.01627   -0.04644   -0.01029
 52 Cu   -0.02307    0.00382   -0.04183
 53 Cu   -0.01778   -0.03717    0.04872
 54 Cl    0.00040   -0.01853   -0.11452
 55 Cl   -0.01560   -0.01453   -0.01772
 56 Cl    0.01712    0.06822   -0.00913
 57 Cl   -0.05560   -0.14770   -0.02319
 58 Cl    0.06953   -0.09551    0.00939
 59 Cl    0.22506    0.05660   -0.08683
 60 Cl   -0.00030    0.02587   -0.05461
 61 Cl    0.00505   -0.12806    0.07111
 62 Cl    0.03750    0.19467   -0.03396
 63 Cl   -0.01963    0.10441    0.01551
 64 Cl   -0.01918   -0.00417    0.01535
 65 Cl    0.02502    0.04623    0.05305
 66 Cl   -0.08761   -0.00010   -0.02620
 67 Cl   -0.23993   -0.15777    0.03834
 68 Cl    0.01184   -0.00831   -0.03396
 69 Cl    0.00799    0.10603   -0.02224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.899107    0.059594   10.019280    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.170018    2.341585    9.967341    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.230102    0.079915    9.979385    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.561112    2.353740   10.016379    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.896333    3.083087   12.120887    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.591475    0.808725   12.128718    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509258    3.091174   12.082940    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204353    0.825985   12.059894    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517762    1.544982   14.218672    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.836850    3.827740   14.231736    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.909189    1.555472   14.248925    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.224488    3.824482   14.250054    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897644    0.033785   16.369590    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198839    2.304064   16.405883    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.263356    0.041388   16.365432    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580096    2.311739   16.381164    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.909992    3.065119   18.556469    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.610722    0.770874   18.479221    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.545072    3.058578   18.528957    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.212276    0.754197   18.518064    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.539163    1.490989   20.600713    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.862163    3.753281   20.724346    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.871968    1.472518   20.608883    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.239299    3.791793   20.696226    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.480208    4.625476    9.849009    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.822715    4.658287   10.005907    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.221874    5.347052   12.072765    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800482    5.331399   12.069399    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.142668    6.093036   14.204288    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.525917    6.087802   14.240249    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.518274    4.587066   16.389148    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901703    4.580194   16.391008    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.222300    5.305571   18.520467    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.854311    5.302602   18.543073    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.145478    6.027920   20.685147    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.526662    6.071422   20.585802    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.485025    0.113982    9.896586    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.787651    2.331272    9.979028    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.151068    3.082733   12.117715    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.822241    0.832515   12.048499    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132445    1.558648   14.235996    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.460137    3.838070   14.255513    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510435    0.037773   16.366275    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.809129    2.323681   16.361368    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.148269    3.077356   18.506425    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808189    0.776411   18.476246    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.126516    1.481271   20.498176    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.461793    3.734220   20.743112    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.134972    4.650629    9.985720    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.430760    5.353775   12.058716    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.760372    6.096862   14.194842    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135958    4.596966   16.367603    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.438943    5.287556   18.533518    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.787593    6.052068   20.566964    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.142276    2.257012   22.607349    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.808288    3.828437    8.119518    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.427640    3.974146   25.828556    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.399989    0.551610    4.965797    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.228527    5.731113    6.110054    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.443846   -0.523634   26.251129    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.927056    5.078759   22.579676    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.380806    0.568603    7.486702    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.191381    5.140897    4.993497    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.765433   -1.391532   22.498493    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.166880    2.058229   22.467719    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.223628    3.687882    8.106672    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.644423    0.732710    8.193161    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.176932    7.114187   25.734257    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.774252    3.554434   26.907130    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.666120    2.936954    5.020476    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:57:06 -4668.632282  -2.02
iter:   2 11:58:14 -4671.799841  -2.35  -2.13
iter:   3 11:59:08 -4668.042604  -2.94  -1.95
iter:   4 12:00:02 -4668.038014  -3.90  -2.49
iter:   5 12:00:55 -4667.773246c -3.64  -2.44
iter:   6 12:01:56 -4667.981987c -3.44  -2.59
iter:   7 12:02:48 -4667.694853c -4.89  -2.24
iter:   8 12:03:41 -4667.783314c -5.17  -2.48
iter:   9 12:04:35 -4667.694895c -3.57  -2.36
iter:  10 12:05:34 -4667.736398c -4.25  -2.49
iter:  11 12:06:25 -4667.655457c -4.31  -2.44
iter:  12 12:07:19 -4667.638616c -4.20  -2.81
iter:  13 12:08:05 -4667.682951c -4.26  -2.98
iter:  14 12:08:52 -4667.637969c -4.14  -2.83
iter:  15 12:09:44 -4667.623616c -4.67  -3.12
iter:  16 12:10:36 -4667.615795c -5.04  -3.29
iter:  17 12:11:30 -4667.619631c -5.75  -3.52
iter:  18 12:12:25 -4667.616995c -6.26  -3.62
iter:  19 12:13:15 -4667.621331c -5.67  -3.63
iter:  20 12:14:09 -4667.618942c -6.59  -3.90
iter:  21 12:15:03 -4667.616326c -6.15  -3.97
iter:  22 12:15:54 -4667.618454c -6.34  -3.74
iter:  23 12:16:48 -4667.618727c -7.20  -4.26c
iter:  24 12:17:42 -4667.618644c -6.76  -4.35c
iter:  25 12:18:36 -4667.618411c -7.87c -4.58c

Converged after 25 iterations.

Dipole moment: (-29.156092, -29.108123, 1.377491) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +496.733933
Potential:     -528.602857
External:        +0.000000
XC:            -4634.834202
Entropy (-ST):   -0.653511
Local:           -0.588529
--------------------------
Free energy:   -4667.945166
Extrapolated:  -4667.618411

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.89011    1.30100
  0   352      0.99105    0.80833
  0   353      1.04509    0.56642
  0   354      1.06856    0.47617

  1   351      0.65915    1.89870
  1   352      0.71364    1.83150
  1   353      0.77506    1.70935
  1   354      0.85997    1.43116


Fermi level: 0.95224

No gap

Forces in eV/Ang:
  0 Cu    0.01298   -0.00009    0.01066
  1 Cu    0.02441   -0.00927   -0.01179
  2 Cu    0.04955   -0.02037    0.01361
  3 Cu    0.01156   -0.00355   -0.04215
  4 Cu   -0.02728    0.00325   -0.00236
  5 Cu   -0.01852    0.04224    0.00532
  6 Cu    0.00223   -0.00031    0.01760
  7 Cu    0.00541    0.00830    0.00912
  8 Cu    0.00457    0.03629    0.02257
  9 Cu   -0.01540    0.01085   -0.00863
 10 Cu    0.00394    0.02439    0.00338
 11 Cu   -0.02867    0.01170   -0.01492
 12 Cu    0.00960    0.00966   -0.03236
 13 Cu    0.02332    0.01068   -0.04620
 14 Cu    0.04528    0.00007   -0.02444
 15 Cu    0.02301    0.00111   -0.00478
 16 Cu   -0.01959   -0.03258   -0.00197
 17 Cu   -0.00427   -0.00164    0.03179
 18 Cu   -0.03541   -0.01518    0.04289
 19 Cu   -0.00138   -0.00007   -0.01066
 20 Cu    0.03363   -0.01203    0.04608
 21 Cu   -0.01503    0.00224    0.06180
 22 Cu    0.02720    0.03399   -0.00967
 23 Cu   -0.02899    0.00505    0.01767
 24 Cu    0.03995   -0.02115    0.00443
 25 Cu    0.03914   -0.02606    0.03053
 26 Cu   -0.00789   -0.00559   -0.01579
 27 Cu    0.00665    0.03064    0.02460
 28 Cu   -0.00222    0.01193   -0.00694
 29 Cu   -0.02519    0.00899   -0.01472
 30 Cu    0.00322   -0.03255   -0.02813
 31 Cu   -0.00865    0.00079   -0.04929
 32 Cu   -0.02125   -0.01993   -0.03050
 33 Cu    0.00007   -0.00761   -0.02087
 34 Cu    0.01259    0.02424   -0.01941
 35 Cu   -0.00640    0.00586   -0.03405
 36 Cu    0.01570   -0.02967   -0.00176
 37 Cu    0.02529   -0.00447   -0.01717
 38 Cu   -0.03925    0.00736   -0.02155
 39 Cu   -0.02267   -0.02779    0.01268
 40 Cu    0.00598    0.00220   -0.01080
 41 Cu   -0.02506   -0.00380   -0.01848
 42 Cu    0.00965   -0.01393   -0.03228
 43 Cu    0.05564   -0.05370    0.00700
 44 Cu   -0.02608   -0.02981    0.07022
 45 Cu    0.01276   -0.00003    0.01293
 46 Cu    0.02634    0.01756    0.12451
 47 Cu   -0.03074    0.01125   -0.02165
 48 Cu   -0.00803   -0.06730    0.03122
 49 Cu   -0.00369    0.03120    0.02349
 50 Cu   -0.03365   -0.00962    0.02576
 51 Cu   -0.01548   -0.06982   -0.00828
 52 Cu   -0.00753    0.02218   -0.04284
 53 Cu   -0.00303   -0.01645    0.03126
 54 Cl    0.00395   -0.00176   -0.05657
 55 Cl   -0.01713   -0.01206    0.03665
 56 Cl   -0.07713    0.06158    0.06079
 57 Cl   -0.07697   -0.23507   -0.01412
 58 Cl    0.04858   -0.26251   -0.02382
 59 Cl    0.59094    0.24379   -0.19264
 60 Cl    0.00475    0.03618   -0.05844
 61 Cl    0.03705   -0.01304    0.08804
 62 Cl    0.04605    0.31386   -0.06854
 63 Cl   -0.02007    0.13300    0.04367
 64 Cl   -0.03343   -0.02058    0.02596
 65 Cl    0.03362    0.05031    0.05511
 66 Cl   -0.11370    0.00712   -0.01445
 67 Cl   -0.57455   -0.33019    0.14493
 68 Cl    0.05755    0.00797   -0.07621
 69 Cl    0.03504    0.18803   -0.04317

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.901539    0.059882   10.018460    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.182216    2.353159    9.976501    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.228427    0.088877    9.973656    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.570087    2.359856   10.025931    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.888861    3.087290   12.126807    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.592883    0.813321   12.124071    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508005    3.091679   12.078312    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207080    0.825814   12.055647    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.522122    1.547456   14.220338    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822909    3.839302   14.228875    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.907683    1.560785   14.249912    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.214226    3.829108   14.239082    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890674    0.031989   16.371037    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203851    2.307191   16.401070    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.261707    0.044525   16.368284    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584699    2.314507   16.378171    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.919709    3.060211   18.542616    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.619793    0.762587   18.480746    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.556312    3.048634   18.533041    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215013    0.757843   18.514659    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.546528    1.483748   20.618168    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.866655    3.749278   20.741421    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.882688    1.479973   20.618564    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.236833    3.791855   20.704649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.485209    4.641187    9.842729    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.823300    4.664890   10.011810    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.221962    5.353321   12.063953    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.795763    5.338475   12.066633    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.132742    6.102267   14.204843    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515671    6.096310   14.242297    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.513195    4.580078   16.389153    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895888    4.580557   16.382676    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.217714    5.299232   18.517220    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.854686    5.285140   18.544784    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.153847    6.025937   20.671443    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.537721    6.072612   20.592627    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.486355    0.120587    9.879128    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.797036    2.344630    9.974001    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.144905    3.088013   12.122858    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.822211    0.835901   12.045571    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.122821    1.563742   14.240094    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436888    3.842972   14.253078    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507108    0.039767   16.365759    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.810975    2.322007   16.365525    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.153278    3.060565   18.507580    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802079    0.769813   18.469493    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.142734    1.489637   20.523109    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.475200    3.754574   20.697015    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.146274    4.657652    9.993129    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.431556    5.360709   12.053021    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.756738    6.092738   14.197957    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125260    4.598373   16.362925    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.427849    5.276698   18.513453    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.787481    6.040614   20.564293    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.132798    2.262291   22.594643    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.796047    3.798745    8.117075    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.457872    4.023978   25.794841    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.397698    0.518112    4.985271    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.319558    5.633491    6.145084    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.436773   -0.573536   26.240064    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.927718    5.077314   22.585905    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.348568    0.475791    7.606269    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.218692    5.147599    5.015181    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.744598   -1.367057   22.486034    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.181478    2.067330   22.480269    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.203345    3.722666    8.117775    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.615824    0.743629    8.193519    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.132593    7.115879   25.711108    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.781440    3.578413   26.848054    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.634517    2.973133    5.012440    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:21:03 -4668.664057  -2.09
iter:   2 12:21:59 -4672.344664  -2.33  -2.12
iter:   3 12:22:52 -4668.138354  -2.82  -1.96
iter:   4 12:23:45 -4668.237381  -3.51  -2.45
iter:   5 12:24:47 -4667.834284  -3.63  -2.40
iter:   6 12:25:50 -4667.708283  -3.83  -2.61
iter:   7 12:26:42 -4667.704785c -5.17  -2.62
iter:   8 12:27:38 -4667.684520c -4.01  -2.83
iter:   9 12:28:31 -4667.727415c -4.24  -2.98
iter:  10 12:29:27 -4667.714657c -5.07  -3.02
iter:  11 12:30:23 -4667.694111c -4.62  -3.10
iter:  12 12:31:16 -4667.690068c -5.47  -3.34
iter:  13 12:32:12 -4667.679459c -5.50  -3.46
iter:  14 12:33:05 -4667.683038c -6.03  -3.64
iter:  15 12:34:00 -4667.681212c -6.18  -3.81
iter:  16 12:34:55 -4667.682459c -5.93  -3.92
iter:  17 12:35:48 -4667.681885c -6.77  -4.12c
iter:  18 12:36:43 -4667.681680c -6.81  -4.24c
iter:  19 12:37:38 -4667.683625c -6.76  -4.34c
iter:  20 12:38:31 -4667.681903c -7.12  -4.08c
iter:  21 12:39:26 -4667.681822c -7.30  -4.54c
iter:  22 12:40:20 -4667.682064c -7.68c -4.59c

Converged after 22 iterations.

Dipole moment: (-28.224582, -33.747922, 1.394126) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +497.943971
Potential:     -529.614706
External:        +0.000000
XC:            -4635.110786
Entropy (-ST):   -0.639087
Local:           -0.581000
--------------------------
Free energy:   -4668.001608
Extrapolated:  -4667.682064

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.88709    1.29506
  0   352      0.98987    0.79322
  0   353      1.04359    0.55507
  0   354      1.06690    0.46655

  1   351      0.64639    1.90651
  1   352      0.70470    1.83849
  1   353      0.75420    1.74807
  1   354      0.86010    1.41288


Fermi level: 0.94791

No gap

Forces in eV/Ang:
  0 Cu   -0.02886    0.06598   -0.04352
  1 Cu   -0.01920   -0.02290   -0.03811
  2 Cu    0.06157   -0.03452    0.04146
  3 Cu    0.00752   -0.00948   -0.07222
  4 Cu   -0.00027    0.00370   -0.01572
  5 Cu   -0.03318    0.04417    0.04109
  6 Cu   -0.00050    0.01575    0.04065
  7 Cu    0.00443    0.03055    0.02442
  8 Cu   -0.03326    0.04396    0.00741
  9 Cu   -0.01412   -0.01901    0.00127
 10 Cu   -0.00820    0.02302   -0.00883
 11 Cu   -0.01638    0.00373    0.01392
 12 Cu    0.02922    0.01748   -0.03045
 13 Cu    0.00751   -0.00386   -0.04944
 14 Cu    0.04860   -0.01875   -0.02568
 15 Cu    0.00381   -0.01422    0.00595
 16 Cu   -0.02009   -0.03827    0.03016
 17 Cu   -0.05843    0.01187    0.09486
 18 Cu   -0.07763    0.00424    0.07851
 19 Cu   -0.01340   -0.03182    0.02439
 20 Cu    0.04543    0.00287   -0.01521
 21 Cu   -0.00644    0.01391    0.03242
 22 Cu    0.02623    0.02251   -0.03944
 23 Cu    0.02431   -0.00025   -0.01704
 24 Cu    0.01191   -0.05778   -0.01527
 25 Cu    0.12672   -0.08018   -0.05399
 26 Cu   -0.01154   -0.00946    0.01088
 27 Cu    0.02156    0.01715    0.05234
 28 Cu    0.01950    0.00263   -0.02045
 29 Cu   -0.01585    0.00020   -0.02901
 30 Cu   -0.01151   -0.00065   -0.03000
 31 Cu    0.00542    0.00163   -0.05351
 32 Cu    0.01146   -0.00715    0.00477
 33 Cu   -0.02066    0.03875   -0.01356
 34 Cu   -0.04134    0.05105   -0.03630
 35 Cu   -0.04181    0.00457   -0.07651
 36 Cu    0.04390   -0.08232    0.23394
 37 Cu    0.01635   -0.02490    0.00988
 38 Cu   -0.03971   -0.00047   -0.04299
 39 Cu   -0.03281   -0.03177    0.00543
 40 Cu    0.03699   -0.01111   -0.03786
 41 Cu    0.04124   -0.00419   -0.01049
 42 Cu    0.00073   -0.02823   -0.05484
 43 Cu    0.05733   -0.03491   -0.01807
 44 Cu   -0.04111   -0.02418    0.05808
 45 Cu    0.08802    0.00498    0.14542
 46 Cu   -0.01767   -0.14196   -0.19369
 47 Cu   -0.05444   -0.03771    0.02855
 48 Cu   -0.05101   -0.09948    0.02070
 49 Cu   -0.01454    0.04638    0.09001
 50 Cu   -0.04933    0.01958   -0.00344
 51 Cu   -0.00160   -0.08769   -0.00295
 52 Cu    0.05378    0.07079   -0.01663
 53 Cu    0.07053    0.06780   -0.04379
 54 Cl    0.00938    0.06807    0.19756
 55 Cl   -0.03276    0.01685    0.14201
 56 Cl   -0.22302    0.00416    0.15325
 57 Cl   -0.08706   -0.30990    0.01442
 58 Cl   -0.00946   -0.55446   -0.10899
 59 Cl    0.47975    0.22433   -0.16122
 60 Cl   -0.01098    0.04841   -0.05187
 61 Cl    0.04141    0.23091   -0.10240
 62 Cl    0.06705    0.32923   -0.09848
 63 Cl   -0.01660    0.08254    0.09435
 64 Cl   -0.06769   -0.02279    0.01626
 65 Cl    0.03352    0.04817    0.02656
 66 Cl   -0.07005    0.01403    0.02799
 67 Cl   -0.48025   -0.29415    0.12798
 68 Cl    0.22519    0.04731   -0.18332
 69 Cl    0.05890    0.40933   -0.03539

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.928363    0.050086   10.019258    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.225201    2.355871    9.997591    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.243245    0.086143    9.969892    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.603313    2.356407   10.027884    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.872193    3.086781   12.135588    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.596133    0.822022   12.118514    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.511327    3.083177   12.079635    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.211718    0.825885   12.067021    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.531327    1.551915   14.236311    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.792796    3.852267   14.229336    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.905151    1.569977   14.258098    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.188906    3.833704   14.219325    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.879795    0.022575   16.374513    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.220834    2.306639   16.392436    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267026    0.040791   16.379015    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.597650    2.310434   16.383646    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.922601    3.042087   18.518495    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.622091    0.743446   18.501536    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.560376    3.022203   18.562173    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.211886    0.760985   18.514556    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.558569    1.468754   20.673429    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.858403    3.753488   20.789978    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.892699    1.510136   20.638696    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.212003    3.795960   20.724778    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.518038    4.650901    9.856045    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.846108    4.662337   10.029096    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.226239    5.357565   12.057312    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.793092    5.349880   12.075826    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.113922    6.114933   14.213182    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.492499    6.107131   14.248472    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500124    4.553369   16.391427    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.879589    4.571180   16.359879    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.191241    5.279687   18.508256    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.843822    5.247280   18.545577    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.152203    6.034772   20.642105    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.543815    6.080221   20.588537    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.511857    0.113902    9.914733    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.832843    2.347313    9.968253    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.129380    3.087866   12.128774    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.830752    0.831245   12.057688    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.109703    1.566177   14.254337    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.388844    3.842194   14.248238    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502380    0.029495   16.367756    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.824830    2.300167   16.387644    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.147999    3.020954   18.537255    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.788132    0.756206   18.477414    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.165122    1.500278   20.588398    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.479072    3.809322   20.628954    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.184208    4.653783   10.021522    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436622    5.363999   12.064268    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743942    6.079160   14.215042    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.098810    4.576169   16.358225    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.397156    5.257825   18.470952    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.779959    6.016014   20.566094    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.143156    2.324272   22.588358    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.800895    3.739627    8.130001    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.455224    4.081880   25.783957    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.387499    0.504605    4.958268    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.387270    5.532270    6.104808    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.455607   -0.567219   26.118097    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.920742    5.104143   22.588343    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.381098    0.420229    7.566578    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.152610    5.246854    4.971474    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.683058   -1.228172   22.491453    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.184626    2.104437   22.510254    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.227395    3.766625    8.142258    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.563198    0.730184    8.186332    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.162125    6.983000   25.659779    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.760630    3.553256   26.792857    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.663999    3.092012    4.975004    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:41:45 -4668.697963  -1.66
iter:   2 12:42:38 -4670.178188  -2.53  -2.12
iter:   3 12:43:33 -4668.487114  -2.73  -2.06
iter:   4 12:44:28 -4668.529845  -2.98  -2.27
iter:   5 12:45:21 -4667.939157  -3.53  -2.30
iter:   6 12:46:16 -4667.835746  -3.53  -2.50
iter:   7 12:47:10 -4667.836718c -4.89  -2.58
iter:   8 12:48:05 -4667.832896c -3.66  -2.68
iter:   9 12:49:00 -4667.857288c -4.28  -2.91
iter:  10 12:49:52 -4667.859958c -4.31  -2.93
iter:  11 12:50:46 -4667.839444c -4.74  -3.01
iter:  12 12:51:40 -4667.800633c -4.24  -3.04
iter:  13 12:52:33 -4667.811354c -5.07  -3.11
iter:  14 12:53:27 -4667.800717c -5.72  -3.39
iter:  15 12:54:21 -4667.807082c -5.40  -3.52
iter:  16 12:55:17 -4667.802602c -6.11  -3.60
iter:  17 12:56:11 -4667.802975c -5.93  -3.72
iter:  18 12:57:05 -4667.799575c -5.80  -3.74
iter:  19 12:58:07 -4667.804246c -5.88  -3.62
iter:  20 12:59:44 -4667.802111c -6.12  -3.78
iter:  21 13:01:01 -4667.801599c -7.11  -4.26c
iter:  22 13:01:55 -4667.801938c -6.79  -4.29c
iter:  23 13:02:46 -4667.802031c -7.71c -4.50c

Converged after 23 iterations.

Dipole moment: (-28.206093, -32.823508, 1.353215) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +503.019328
Potential:     -533.585229
External:        +0.000000
XC:            -4636.348705
Entropy (-ST):   -0.608937
Local:           -0.582956
--------------------------
Free energy:   -4668.106500
Extrapolated:  -4667.802031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.91226    1.28233
  0   352      1.01165    0.79616
  0   353      1.06767    0.54830
  0   354      1.10255    0.42084

  1   351      0.64639    1.92456
  1   352      0.71389    1.85703
  1   353      0.74643    1.80736
  1   354      0.88592    1.39856


Fermi level: 0.97031

No gap

Forces in eV/Ang:
  0 Cu   -0.07988    0.17565   -0.14496
  1 Cu   -0.09662   -0.07605   -0.06184
  2 Cu    0.02740   -0.04769    0.10478
  3 Cu    0.00109   -0.03124   -0.09813
  4 Cu    0.05667    0.01251   -0.04337
  5 Cu   -0.03717    0.01856    0.08552
  6 Cu   -0.00249    0.05111    0.05960
  7 Cu   -0.01090    0.05985    0.03885
  8 Cu   -0.09432    0.03091   -0.03450
  9 Cu    0.00134   -0.07102    0.01912
 10 Cu   -0.03692    0.00048   -0.02828
 11 Cu    0.02847   -0.01920    0.06743
 12 Cu    0.05799    0.01148    0.00314
 13 Cu   -0.04175   -0.04316   -0.01484
 14 Cu    0.01090   -0.05968   -0.00898
 15 Cu   -0.05507   -0.03781    0.02323
 16 Cu   -0.02234   -0.00315    0.09175
 17 Cu   -0.10802    0.03973    0.10057
 18 Cu   -0.12356    0.04761    0.08480
 19 Cu   -0.03238   -0.07645    0.06501
 20 Cu    0.03199    0.05359   -0.11581
 21 Cu    0.02656    0.00423   -0.04426
 22 Cu    0.01644   -0.02725   -0.08349
 23 Cu    0.13802   -0.01574   -0.07208
 24 Cu   -0.03751   -0.11355   -0.03819
 25 Cu    0.18466   -0.11520   -0.15611
 26 Cu   -0.00786   -0.01942    0.07358
 27 Cu    0.04085   -0.01913    0.06946
 28 Cu    0.04979   -0.02525   -0.02207
 29 Cu    0.02309   -0.01852   -0.04800
 30 Cu   -0.02454    0.06799   -0.02235
 31 Cu    0.03951   -0.00350   -0.02240
 32 Cu    0.07807    0.00191    0.06788
 33 Cu   -0.04586    0.10641   -0.00762
 34 Cu   -0.12121    0.06871   -0.05985
 35 Cu   -0.08984   -0.01587   -0.10033
 36 Cu    0.01435   -0.01610   -0.07201
 37 Cu   -0.02730   -0.05972    0.04456
 38 Cu   -0.00440   -0.01339   -0.05788
 39 Cu   -0.03015   -0.00905   -0.00685
 40 Cu    0.07660   -0.02569   -0.07444
 41 Cu    0.15989   -0.00294    0.01211
 42 Cu   -0.01940   -0.02753   -0.05608
 43 Cu    0.00590    0.03040   -0.05840
 44 Cu   -0.05402    0.02509   -0.02900
 45 Cu    0.16979   -0.01533    0.29009
 46 Cu   -0.09780   -0.36104   -0.67764
 47 Cu   -0.09513   -0.18253    0.14462
 48 Cu   -0.10035   -0.06663   -0.00971
 49 Cu   -0.01562    0.03297    0.16075
 50 Cu   -0.05251    0.08825   -0.07398
 51 Cu    0.03671   -0.06009    0.00145
 52 Cu    0.15487    0.11849    0.05859
 53 Cu    0.15308    0.21165   -0.12896
 54 Cl    0.01536    0.21616    0.61271
 55 Cl   -0.03230    0.06384    0.17997
 56 Cl   -0.38240   -0.09953    0.23040
 57 Cl   -0.08604   -0.02197    0.00922
 58 Cl   -0.02236   -1.06690   -0.22017
 59 Cl   -0.49266   -0.19779    0.13920
 60 Cl   -0.04962    0.04534   -0.01216
 61 Cl    0.02641    0.42200    0.25682
 62 Cl    0.06989   -0.21087   -0.09974
 63 Cl    0.03393   -0.02963    0.10122
 64 Cl   -0.09912    0.00131   -0.00539
 65 Cl   -0.02414    0.02037   -0.05605
 66 Cl    0.09650    0.02665    0.07509
 67 Cl    0.47608    0.18928   -0.12800
 68 Cl    0.38392    0.09179   -0.26368
 69 Cl    0.06808    0.95972    0.05775

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.935088    0.049764   10.021062    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.246210    2.365646   10.011467    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.247923    0.091640    9.967254    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.620158    2.360463   10.032808    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.860085    3.091235   12.141357    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.594636    0.831195   12.116376    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510354    3.082877   12.079720    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213497    0.829160   12.069761    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.534141    1.558653   14.242923    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.770518    3.865003   14.228433    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.901672    1.579812   14.258862    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.170939    3.840996   14.205598    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.872622    0.020660   16.372747    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.231467    2.308688   16.381848    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269573    0.042498   16.383339    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.606180    2.309849   16.381806    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.932878    3.028709   18.498342    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.628022    0.729694   18.514499    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.568058    3.005955   18.576992    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.213574    0.761430   18.510300    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.573605    1.458889   20.702079    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.864709    3.753350   20.815700    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.905483    1.527542   20.647635    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.208086    3.797430   20.735358    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.532000    4.664770    9.856495    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.861882    4.663723   10.036873    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.227298    5.365323   12.048706    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.789838    5.360988   12.081005    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.100891    6.126659   14.215978    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.474881    6.117629   14.249076    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.489893    4.542490   16.390895    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.869823    4.568723   16.344451    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.181537    5.269879   18.504451    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.840223    5.224198   18.545800    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.155978    6.038804   20.617830    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.554751    6.081721   20.588918    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.521640    0.115551    9.918868    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.851626    2.357649    9.964058    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.116700    3.092610   12.133008    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.830067    0.831988   12.057636    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.099153    1.571258   14.258590    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.358912    3.848338   14.243218    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.499226    0.025825   16.363325    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.833545    2.291071   16.396521    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.151033    2.996299   18.545924    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.783948    0.745295   18.481956    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.186642    1.500179   20.609349    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.489447    3.836391   20.570507    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.202348    4.653857   10.038162    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436007    5.374596   12.066002    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.733542    6.074807   14.219172    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.081613    4.566348   16.353017    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.385825    5.248727   18.438922    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.783089    6.003166   20.564081    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.131598    2.345724   22.587629    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.788504    3.696616    8.141625    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.480957    4.156651   25.742959    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.380638    0.455143    4.982262    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.503794    5.372172    6.132933    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.451666   -0.619744   26.075024    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.913438    5.112334   22.590564    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.349373    0.315577    7.671802    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.163332    5.284346    4.987293    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.643611   -1.166312   22.488145    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.191980    2.121014   22.522763    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.217391    3.812478    8.159763    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.522100    0.742420    8.184293    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.127464    6.951806   25.618627    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.767704    3.571222   26.699337    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.642449    3.201456    4.969396    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:04:20 -4672.982186  -1.87
iter:   2 13:05:12 -4692.703351  -1.53  -1.77
iter:   3 13:06:07 -4674.417858  -1.67  -1.58
iter:   4 13:07:05 -4670.351063  -2.19  -1.87
iter:   5 13:07:57 -4668.403453  -3.53  -2.07
iter:   6 13:08:50 -4668.215574  -3.68  -2.44
iter:   7 13:09:43 -4668.055879c -3.50  -2.55
iter:   8 13:10:31 -4667.998741c -3.89  -2.67
iter:   9 13:11:14 -4667.957546c -3.99  -2.83
iter:  10 13:11:57 -4667.987646c -4.53  -2.93
iter:  11 13:12:41 -4667.952741c -4.34  -2.98
iter:  12 13:13:25 -4667.965851c -4.35  -3.18
iter:  13 13:14:10 -4667.969566c -5.35  -3.34
iter:  14 13:14:56 -4667.963343c -4.90  -3.27
iter:  15 13:15:44 -4667.961729c -4.82  -3.24
iter:  16 13:16:36 -4667.961030c -5.98  -3.76
iter:  17 13:17:29 -4667.959551c -5.29  -3.83
iter:  18 13:18:22 -4667.959324c -6.30  -4.03c
iter:  19 13:19:14 -4667.959248c -6.47  -4.18c
iter:  20 13:20:08 -4667.959502c -7.24  -4.19c
iter:  21 13:20:59 -4667.959378c -7.80c -4.30c

Converged after 21 iterations.

Dipole moment: (-26.486406, -35.433433, 1.186595) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +510.421544
Potential:     -539.385192
External:        +0.000000
XC:            -4638.154750
Entropy (-ST):   -0.558886
Local:           -0.561538
--------------------------
Free energy:   -4668.238821
Extrapolated:  -4667.959378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.95830    1.25205
  0   352      1.05361    0.78451
  0   353      1.10946    0.53931
  0   354      1.15638    0.37523

  1   351      0.60715    1.96496
  1   352      0.64421    1.94964
  1   353      0.79268    1.79532
  1   354      0.93026    1.37810


Fermi level: 1.00983

No gap

Forces in eV/Ang:
  0 Cu   -0.09668    0.22942   -0.18538
  1 Cu   -0.13640   -0.12896   -0.06210
  2 Cu    0.01372   -0.06581    0.16121
  3 Cu   -0.00744   -0.04111   -0.11200
  4 Cu    0.08415    0.02355   -0.06731
  5 Cu   -0.03565    0.00272    0.10258
  6 Cu   -0.00170    0.07431    0.07951
  7 Cu   -0.02191    0.08049    0.05441
  8 Cu   -0.12516    0.02309   -0.06729
  9 Cu    0.02031   -0.10107    0.02102
 10 Cu   -0.05472   -0.01897   -0.04218
 11 Cu    0.06508   -0.03022    0.09678
 12 Cu    0.07375    0.00287    0.03036
 13 Cu   -0.07174   -0.07033    0.01457
 14 Cu   -0.01084   -0.08578    0.00352
 15 Cu   -0.09423   -0.05298    0.03723
 16 Cu   -0.03091    0.02501    0.13274
 17 Cu   -0.11962    0.06086    0.06676
 18 Cu   -0.15187    0.07190    0.08167
 19 Cu   -0.04055   -0.09745    0.07544
 20 Cu    0.02487    0.07591   -0.15645
 21 Cu    0.04959   -0.00792   -0.07951
 22 Cu    0.00452   -0.06503   -0.11773
 23 Cu    0.19437   -0.01716   -0.10106
 24 Cu   -0.05873   -0.15014   -0.02765
 25 Cu    0.17932   -0.12203   -0.17977
 26 Cu   -0.00821   -0.02658    0.11977
 27 Cu    0.04710   -0.03628    0.07571
 28 Cu    0.05991   -0.04323   -0.02760
 29 Cu    0.05403   -0.02950   -0.05839
 30 Cu   -0.02086    0.10888   -0.00810
 31 Cu    0.06665   -0.00803   -0.00273
 32 Cu    0.11070   -0.00520    0.08968
 33 Cu   -0.05255    0.14242   -0.01115
 34 Cu   -0.14730    0.07493   -0.06827
 35 Cu   -0.11509   -0.02786   -0.10760
 36 Cu    0.03604   -0.02987    0.13482
 37 Cu   -0.05379   -0.08549    0.06169
 38 Cu    0.01745   -0.02228   -0.07091
 39 Cu   -0.03361    0.00669    0.00473
 40 Cu    0.10131   -0.03195   -0.09571
 41 Cu    0.22564   -0.01070    0.01929
 42 Cu   -0.02257   -0.01649   -0.04878
 43 Cu   -0.03245    0.05944   -0.06909
 44 Cu   -0.07038    0.05955   -0.08254
 45 Cu    0.19738   -0.01873    0.31743
 46 Cu   -0.12821   -0.40946   -0.78724
 47 Cu   -0.12567   -0.29176    0.23237
 48 Cu   -0.12158   -0.04765   -0.01563
 49 Cu   -0.00075    0.01611    0.20252
 50 Cu   -0.04543    0.13752   -0.10598
 51 Cu    0.05884   -0.04206    0.00183
 52 Cu    0.19594    0.14409    0.09957
 53 Cu    0.17243    0.28679   -0.11529
 54 Cl   -0.00355    0.24441    0.70479
 55 Cl   -0.01086    0.06361    0.18177
 56 Cl   -0.44895   -0.17568    0.25809
 57 Cl    0.01188    0.78581   -0.00893
 58 Cl   -0.19642   -1.66142   -0.68242
 59 Cl   -0.82444   -0.33682    0.27224
 60 Cl   -0.07511    0.04003   -0.01127
 61 Cl    0.01330    0.75650    0.26310
 62 Cl    0.02613   -1.13599   -0.11463
 63 Cl    0.09602   -0.04366    0.07669
 64 Cl   -0.12119    0.01264   -0.01323
 65 Cl   -0.07498   -0.01566   -0.11559
 66 Cl    0.16691    0.04374    0.08401
 67 Cl    0.82862    0.39878   -0.21145
 68 Cl    0.44901    0.11415   -0.26699
 69 Cl    0.13938    1.48316    0.26121

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.941814    0.049442   10.022867    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.267219    2.375420   10.025343    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.252600    0.097137    9.964615    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.637002    2.364520   10.037731    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.847976    3.095689   12.147127    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.593139    0.840368   12.114238    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509380    3.082576   12.079805    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.215276    0.832436   12.072500    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.536955    1.565390   14.249535    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.748240    3.877739   14.227530    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898194    1.589647   14.259627    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.152972    3.848289   14.191871    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.865450    0.018746   16.370981    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.242101    2.310737   16.371259    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272119    0.044204   16.387662    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.614710    2.309264   16.379966    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.943154    3.015332   18.478189    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.633952    0.715943   18.527462    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.575739    2.989708   18.591811    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215261    0.761875   18.506045    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.588642    1.449023   20.730729    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.871016    3.753213   20.841422    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.918267    1.544948   20.656574    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.204169    3.798899   20.745937    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.545962    4.678639    9.856946    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.877655    4.665109   10.044650    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.228357    5.373080   12.040101    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.786584    5.372096   12.086184    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.087859    6.138384   14.218774    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.457263    6.128128   14.249679    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.479662    4.531610   16.390363    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.860057    4.566266   16.329023    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.171834    5.260072   18.500646    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.836624    5.201116   18.546023    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.159753    6.042837   20.593555    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.565688    6.083220   20.589299    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.531422    0.117200    9.923003    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.870409    2.367985    9.959862    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.104020    3.097355   12.137242    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.829383    0.832730   12.057584    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.088603    1.576338   14.262843    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.328980    3.854483   14.238198    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.496072    0.022155   16.358894    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.842260    2.281975   16.405397    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.154068    2.971645   18.554593    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.779763    0.734383   18.486497    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.208162    1.500079   20.630300    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.499821    3.863461   20.512060    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.220488    4.653932   10.054802    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.435393    5.385193   12.067737    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.723141    6.070454   14.223303    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.064416    4.556527   16.347809    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.374493    5.239629   18.406891    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.786220    5.990318   20.562068    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.120040    2.367177   22.586899    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.776114    3.653605    8.153248    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.506690    4.231422   25.701961    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.373778    0.405682    5.006255    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.620318    5.212075    6.161059    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.447724   -0.672270   26.031951    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.906134    5.120524   22.592786    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.317648    0.210924    7.777026    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.174053    5.321838    5.003112    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.604165   -1.104453   22.484836    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.199335    2.137591   22.535273    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.207388    3.858331    8.177268    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.481002    0.754655    8.182254    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.092802    6.920612   25.577476    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.774778    3.589187   26.605817    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.620898    3.310901    4.963788    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:22:21 -4678.384168  -1.83
iter:   2 13:23:13 -4711.507075  -1.16  -1.64
iter:   3 13:24:19 -4688.188572  -1.20  -1.44
iter:   4 13:25:29 -4671.252870  -1.82  -1.60
iter:   5 13:26:23 -4669.431316  -3.17  -1.98
iter:   6 13:27:20 -4668.305301  -3.39  -2.18
iter:   7 13:28:15 -4668.078523  -3.55  -2.45
iter:   8 13:29:11 -4667.981321c -3.88  -2.56
iter:   9 13:30:07 -4667.931481c -3.61  -2.69
iter:  10 13:31:02 -4667.918363c -3.79  -2.78
iter:  11 13:31:58 -4667.906962c -4.31  -2.91
iter:  12 13:32:53 -4667.885146c -4.05  -2.99
iter:  13 13:33:41 -4667.890244c -4.96  -3.25
iter:  14 13:34:36 -4667.889458c -4.83  -3.17
iter:  15 13:35:32 -4667.882290c -4.86  -3.30
iter:  16 13:36:23 -4667.881227c -5.45  -3.57
iter:  17 13:37:18 -4667.880806c -6.06  -3.71
iter:  18 13:38:14 -4667.880280c -5.91  -3.82
iter:  19 13:39:08 -4667.880416c -6.49  -4.05c
iter:  20 13:40:02 -4667.880709c -6.64  -4.14c
iter:  21 13:40:57 -4667.880922c -6.70  -4.17c
iter:  22 13:41:56 -4667.880869c -7.04  -4.18c
iter:  23 13:42:50 -4667.880783c -7.76c -4.47c

Converged after 23 iterations.

Dipole moment: (-24.684997, -35.057012, 0.830987) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +523.022373
Potential:     -549.130355
External:        +0.000000
XC:            -4640.919525
Entropy (-ST):   -0.524787
Local:           -0.590884
--------------------------
Free energy:   -4668.143177
Extrapolated:  -4667.880783

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.06264    1.23603
  0   352      1.15319    0.79094
  0   353      1.20855    0.54658
  0   354      1.26880    0.34145

  1   351      0.57293    1.99081
  1   352      0.65587    1.97906
  1   353      0.90668    1.77002
  1   354      1.03342    1.36847


Fermi level: 1.11075

No gap

Forces in eV/Ang:
  0 Cu   -0.10272    0.28047   -0.19862
  1 Cu   -0.16844   -0.18303   -0.04188
  2 Cu   -0.00717   -0.08943    0.24409
  3 Cu   -0.01471   -0.04635   -0.11440
  4 Cu    0.11002    0.03555   -0.09827
  5 Cu   -0.03395   -0.01336    0.11325
  6 Cu    0.00285    0.10185    0.10269
  7 Cu   -0.03621    0.10297    0.07491
  8 Cu   -0.15506    0.01337   -0.09693
  9 Cu    0.03724   -0.12780    0.02747
 10 Cu   -0.07315   -0.03546   -0.04674
 11 Cu    0.10242   -0.03930    0.13529
 12 Cu    0.09043   -0.00555    0.05265
 13 Cu   -0.10390   -0.09904    0.03818
 14 Cu   -0.03323   -0.11310    0.01328
 15 Cu   -0.13563   -0.06558    0.04387
 16 Cu   -0.03526    0.04789    0.16535
 17 Cu   -0.13030    0.08240    0.03049
 18 Cu   -0.18048    0.09125    0.08025
 19 Cu   -0.04534   -0.11659    0.07586
 20 Cu    0.02095    0.09220   -0.18815
 21 Cu    0.07575   -0.01273   -0.11612
 22 Cu   -0.00961   -0.10221   -0.14942
 23 Cu    0.24512   -0.01323   -0.12158
 24 Cu   -0.08724   -0.18060    0.01156
 25 Cu    0.16998   -0.12700   -0.19643
 26 Cu   -0.00391   -0.03367    0.16371
 27 Cu    0.05339   -0.05482    0.07699
 28 Cu    0.07152   -0.06166   -0.02716
 29 Cu    0.08254   -0.04202   -0.06196
 30 Cu   -0.01805    0.15062    0.00376
 31 Cu    0.09361   -0.01558    0.01120
 32 Cu    0.14098   -0.01351    0.10646
 33 Cu   -0.06032    0.17348   -0.01435
 34 Cu   -0.17265    0.07691   -0.07237
 35 Cu   -0.13896   -0.04189   -0.10804
 36 Cu    0.10527   -0.01365    0.72645
 37 Cu   -0.07790   -0.11033    0.09740
 38 Cu    0.03483   -0.02995   -0.09137
 39 Cu   -0.03351    0.02520    0.01762
 40 Cu    0.12690   -0.03597   -0.10871
 41 Cu    0.29023   -0.01659    0.03633
 42 Cu   -0.02656   -0.00379   -0.04808
 43 Cu   -0.07261    0.08683   -0.08154
 44 Cu   -0.09247    0.08384   -0.13886
 45 Cu    0.21924   -0.02474    0.33889
 46 Cu   -0.14813   -0.45653   -0.89163
 47 Cu   -0.15449   -0.42116    0.33572
 48 Cu   -0.13281   -0.03377   -0.01377
 49 Cu    0.01577   -0.00106    0.25508
 50 Cu   -0.04226    0.18727   -0.13382
 51 Cu    0.07825   -0.02523   -0.00794
 52 Cu    0.22967    0.18012    0.12478
 53 Cu    0.19264    0.37310   -0.08311
 54 Cl   -0.00243    0.28701    0.84288
 55 Cl    0.03917    0.04266    0.16988
 56 Cl   -0.57712   -0.25709    0.30047
 57 Cl    0.18187    2.89897   -0.07806
 58 Cl   -0.44795   -1.44961   -0.94649
 59 Cl   -1.19911   -0.51336    0.41813
 60 Cl   -0.09693    0.03942    0.02286
 61 Cl   -0.04242    0.84410   -0.23950
 62 Cl   -0.08164   -3.22224   -0.12368
 63 Cl    0.16280   -0.07455    0.06755
 64 Cl   -0.15793    0.03236    0.01117
 65 Cl   -0.12939   -0.06960   -0.21750
 66 Cl    0.24477    0.07770    0.03640
 67 Cl    1.21195    0.61042   -0.30569
 68 Cl    0.57273    0.16825   -0.30820
 69 Cl    0.24664    1.21823    0.27243

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.936848    0.049680   10.021534    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.251705    2.368202   10.015096    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.249146    0.093077    9.966564    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.624564    2.361524   10.034095    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.856917    3.092400   12.142867    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.594244    0.833594   12.115817    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510099    3.082798   12.079742    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213962    0.830017   12.070477    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.534877    1.560415   14.244652    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.764691    3.868334   14.228197    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.900762    1.582384   14.259062    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.166240    3.842904   14.202008    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.870747    0.020160   16.372285    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.234249    2.309224   16.379078    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270239    0.042944   16.384470    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.608411    2.309696   16.381325    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.935566    3.025210   18.493071    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.629573    0.726098   18.517890    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.570067    3.001706   18.580868    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.214015    0.761546   18.509187    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.577538    1.456308   20.709573    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.866359    3.753314   20.822428    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.908827    1.532095   20.649973    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.207062    3.797814   20.738125    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.535652    4.668398    9.856613    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.866007    4.664086   10.038907    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.227575    5.367352   12.046455    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.788986    5.363893   12.082359    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.097482    6.129726   14.216709    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.470273    6.120375   14.249234    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.487217    4.539644   16.390756    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.867268    4.568080   16.340415    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.178999    5.267314   18.503456    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.839281    5.218161   18.545858    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.156965    6.039859   20.611481    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.557612    6.082113   20.589018    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.524198    0.115982    9.919950    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.856539    2.360352    9.962960    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.113384    3.093851   12.134115    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.829888    0.832182   12.057623    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.096394    1.572586   14.259702    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.351083    3.849946   14.241905    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.498401    0.024865   16.362166    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.835825    2.288692   16.398842    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.151827    2.989851   18.548191    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.782853    0.742441   18.483143    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.192271    1.500153   20.614829    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.492160    3.843472   20.555220    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.207093    4.653877   10.042514    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.435847    5.377368   12.066456    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.730821    6.073668   14.220253    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.077115    4.563779   16.351655    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.382861    5.246347   18.430544    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.783908    5.999805   20.563555    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.128575    2.351336   22.587438    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.785264    3.685366    8.144665    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.487688    4.176208   25.732235    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.378844    0.442206    4.988537    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.534272    5.330297    6.140290    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.450635   -0.633483   26.063758    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.911528    5.114476   22.591145    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.341075    0.288204    7.699324    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.166136    5.294152    4.991431    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.633294   -1.150132   22.487279    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.193904    2.125350   22.526035    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.214775    3.824471    8.164341    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.511351    0.745620    8.183759    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.118398    6.943647   25.607864    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.769554    3.575921   26.674876    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.636812    3.230083    4.967929    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:44:26 -4673.495508  -1.93
iter:   2 13:45:20 -4681.739594  -1.74  -1.90
iter:   3 13:46:16 -4670.579402  -1.95  -1.66
iter:   4 13:47:25 -4668.203697  -3.32  -2.06
iter:   5 13:48:16 -4668.126546  -3.75  -2.59
iter:   6 13:49:09 -4668.031367c -3.82  -2.67
iter:   7 13:50:01 -4667.993673c -3.84  -2.82
iter:   8 13:50:54 -4667.984982c -4.57  -2.98
iter:   9 13:51:48 -4667.973659c -4.42  -3.11
iter:  10 13:52:40 -4667.982254c -4.76  -3.19
iter:  11 13:53:34 -4667.977158c -5.30  -3.34
iter:  12 13:54:27 -4667.977059c -5.32  -3.37
iter:  13 13:55:21 -4667.976127c -5.38  -3.55
iter:  14 13:56:14 -4667.976857c -5.72  -3.63
iter:  15 13:57:08 -4667.976681c -6.01  -3.84
iter:  16 13:58:01 -4667.976068c -6.21  -3.99
iter:  17 13:58:55 -4667.975491c -6.87  -4.14c
iter:  18 14:00:02 -4667.975743c -7.27  -4.21c
iter:  19 14:01:02 -4667.975652c -7.28  -4.31c
iter:  20 14:01:55 -4667.976112c -6.82  -4.37c
iter:  21 14:02:50 -4667.975898c -7.73c -4.55c

Converged after 21 iterations.

Dipole moment: (-26.080402, -35.703230, 1.109538) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +513.585654
Potential:     -541.855315
External:        +0.000000
XC:            -4638.828961
Entropy (-ST):   -0.546248
Local:           -0.604152
--------------------------
Free energy:   -4668.249022
Extrapolated:  -4667.975898

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.97970    1.24619
  0   352      1.07386    0.78400
  0   353      1.12968    0.53903
  0   354      1.18001    0.36472

  1   351      0.60211    1.97265
  1   352      0.61400    1.96925
  1   353      0.81710    1.78731
  1   354      0.95158    1.37304


Fermi level: 1.02997

No gap

Forces in eV/Ang:
  0 Cu   -0.10067    0.24358   -0.19408
  1 Cu   -0.14421   -0.14095   -0.05854
  2 Cu    0.01089   -0.07179    0.17936
  3 Cu   -0.01012   -0.04245   -0.11534
  4 Cu    0.09177    0.02680   -0.07328
  5 Cu   -0.03535   -0.00174    0.10747
  6 Cu   -0.00038    0.08093    0.08652
  7 Cu   -0.02454    0.08649    0.06036
  8 Cu   -0.13338    0.02029   -0.07057
  9 Cu    0.02540   -0.10919    0.02680
 10 Cu   -0.05923   -0.02293   -0.03881
 11 Cu    0.07415   -0.03292    0.11083
 12 Cu    0.07845    0.00114    0.03654
 13 Cu   -0.08134   -0.07720    0.02079
 14 Cu   -0.01742   -0.09348    0.00631
 15 Cu   -0.10458   -0.05613    0.03855
 16 Cu   -0.03116    0.03057    0.14178
 17 Cu   -0.12366    0.06678    0.05741
 18 Cu   -0.15957    0.07591    0.08137
 19 Cu   -0.04053   -0.10052    0.07746
 20 Cu    0.02506    0.07966   -0.16530
 21 Cu    0.05799   -0.00996   -0.08706
 22 Cu   -0.00140   -0.07620   -0.12387
 23 Cu    0.20673   -0.01452   -0.10504
 24 Cu   -0.06615   -0.16106   -0.02266
 25 Cu    0.17879   -0.12523   -0.18744
 26 Cu   -0.00730   -0.02828    0.13290
 27 Cu    0.04931   -0.04131    0.07706
 28 Cu    0.06376   -0.04875   -0.02337
 29 Cu    0.06125   -0.03333   -0.05430
 30 Cu   -0.02061    0.11875   -0.00564
 31 Cu    0.07348   -0.01088    0.00079
 32 Cu    0.12055   -0.00690    0.09449
 33 Cu   -0.05605    0.15110   -0.01101
 34 Cu   -0.15413    0.07493   -0.06728
 35 Cu   -0.12175   -0.02993   -0.10640
 36 Cu    0.04883   -0.03238    0.25105
 37 Cu   -0.06166   -0.08930    0.06820
 38 Cu    0.02201   -0.02423   -0.07489
 39 Cu   -0.03464    0.01197    0.00994
 40 Cu    0.10712   -0.03301   -0.09404
 41 Cu    0.24346   -0.01187    0.02945
 42 Cu   -0.02415   -0.01413   -0.04803
 43 Cu   -0.04374    0.06757   -0.07200
 44 Cu   -0.07688    0.06531   -0.09606
 45 Cu    0.20398   -0.01855    0.32333
 46 Cu   -0.13415   -0.42283   -0.81431
 47 Cu   -0.13312   -0.32344    0.26123
 48 Cu   -0.12683   -0.04500   -0.01826
 49 Cu    0.00311    0.01197    0.21777
 50 Cu   -0.04488    0.15065   -0.10928
 51 Cu    0.06495   -0.03751   -0.00029
 52 Cu    0.20700    0.15366    0.10987
 53 Cu    0.17718    0.30738   -0.10639
 54 Cl    0.00478    0.26143    0.73471
 55 Cl    0.00422    0.06418    0.16754
 56 Cl   -0.48545   -0.19489    0.25946
 57 Cl    0.06081    1.24747   -0.02651
 58 Cl   -0.26165   -1.62282   -0.74484
 59 Cl   -0.92428   -0.38517    0.30670
 60 Cl   -0.07795    0.03971   -0.01035
 61 Cl    0.00166    0.77652    0.13768
 62 Cl    0.00063   -1.60814   -0.12156
 63 Cl    0.11174   -0.06307    0.06096
 64 Cl   -0.13472    0.01872   -0.01222
 65 Cl   -0.08948   -0.02871   -0.15167
 66 Cl    0.19091    0.05213    0.06037
 67 Cl    0.93471    0.45198   -0.24438
 68 Cl    0.48273    0.13290   -0.28401
 69 Cl    0.16508    1.42276    0.25249

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.939728    0.050297   10.022487    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.269490    2.369613   10.029780    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.255895    0.092887    9.974815    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.639382    2.361371   10.029695    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.844933    3.095031   12.145281    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.591619    0.846852   12.118007    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.511420    3.083298   12.083114    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.216613    0.831858   12.074953    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.536262    1.568771   14.253560    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.746508    3.879328   14.227653    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898084    1.590914   14.259213    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.149334    3.847586   14.187521    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.864988    0.016627   16.368267    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.240356    2.311519   16.366980    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275991    0.039346   16.384625    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.615721    2.307397   16.380122    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.938889    3.017369   18.480794    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.632040    0.717755   18.530053    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.570516    2.987604   18.591887    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.212885    0.763901   18.503307    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.587036    1.455528   20.732246    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.868388    3.749649   20.848834    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.922839    1.543492   20.657941    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.201210    3.799350   20.753692    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.547782    4.675233    9.861250    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.884731    4.659618   10.048143    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.229668    5.372570   12.042892    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.787551    5.376443   12.091551    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.088684    6.140076   14.223553    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.454612    6.130028   14.245189    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.481909    4.526967   16.382812    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.861561    4.567116   16.324402    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.176099    5.256950   18.500326    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.835284    5.203029   18.543237    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.159507    6.043858   20.588276    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.562838    6.082790   20.587194    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.532582    0.114387    9.926439    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.875163    2.363673    9.962243    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.101487    3.098097   12.135497    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.826231    0.831831   12.059237    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.088542    1.577250   14.261090    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.326709    3.854181   14.237549    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.497136    0.021166   16.359341    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.846897    2.274950   16.407004    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.147496    2.970241   18.558043    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.784810    0.726511   18.496923    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.210783    1.495573   20.630585    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.498252    3.856569   20.521962    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.220208    4.649805   10.062043    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436672    5.387834   12.072795    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.718517    6.070724   14.220356    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.065803    4.551529   16.350478    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.377224    5.241748   18.407411    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.784944    5.994726   20.565074    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.117437    2.386780   22.596249    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.777391    3.653273    8.158782    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.494886    4.244396   25.691767    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.357684    0.426382    5.003966    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.640948    5.161123    6.140861    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.454646   -0.675399   26.016470    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.901476    5.122033   22.589233    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.303256    0.197907    7.783247    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.182097    5.300557    4.991241    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.608112   -1.084685   22.494304    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.184114    2.140852   22.543609    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.210147    3.860456    8.181886    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.481063    0.762589    8.176199    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.098707    6.903744   25.559233    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.779876    3.588985   26.591716    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.630488    3.374452    4.967023    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:04:14 -4677.262057  -1.89
iter:   2 14:05:08 -4710.197161  -1.22  -1.66
iter:   3 14:06:02 -4688.291271  -1.27  -1.46
iter:   4 14:06:54 -4668.970167  -2.04  -1.60
iter:   5 14:07:47 -4668.491561  -3.29  -2.30
iter:   6 14:08:41 -4668.357862  -3.67  -2.46
iter:   7 14:09:48 -4668.233078c -3.41  -2.56
iter:   8 14:10:43 -4668.253217c -3.63  -2.76
iter:   9 14:11:36 -4668.166290c -3.56  -2.69
iter:  10 14:12:31 -4668.149211c -4.21  -2.94
iter:  11 14:13:26 -4668.164475c -4.17  -3.13
iter:  12 14:14:19 -4668.150165c -4.75  -3.05
iter:  13 14:15:14 -4668.144780c -4.74  -3.33
iter:  14 14:16:08 -4668.145292c -4.87  -3.53
iter:  15 14:17:15 -4668.143570c -4.92  -3.46
iter:  16 14:18:12 -4668.143168c -6.30  -3.78
iter:  17 14:19:03 -4668.142987c -5.53  -3.89
iter:  18 14:19:52 -4668.143033c -6.50  -4.05c
iter:  19 14:20:46 -4668.142969c -6.48  -4.16c
iter:  20 14:21:39 -4668.142957c -7.90c -4.31c

Converged after 20 iterations.

Dipole moment: (-23.179551, -32.731554, 0.684097) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +522.395195
Potential:     -548.603284
External:        +0.000000
XC:            -4641.099591
Entropy (-ST):   -0.517463
Local:           -0.576546
--------------------------
Free energy:   -4668.401689
Extrapolated:  -4668.142957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.10508    1.22086
  0   352      1.19282    0.78912
  0   353      1.24631    0.55249
  0   354      1.31182    0.33090

  1   351      0.61242    1.99079
  1   352      0.68668    1.98074
  1   353      0.94898    1.76371
  1   354      1.07071    1.37689


Fermi level: 1.15000

No gap

Forces in eV/Ang:
  0 Cu   -0.09384    0.26190   -0.19599
  1 Cu   -0.15994   -0.17302   -0.05175
  2 Cu    0.02313   -0.06545    0.17269
  3 Cu   -0.01731   -0.04026   -0.09367
  4 Cu    0.11525    0.03734   -0.09931
  5 Cu   -0.02603   -0.03511    0.09125
  6 Cu   -0.00858    0.09704    0.09335
  7 Cu   -0.05016    0.10771    0.08738
  8 Cu   -0.14809    0.00320   -0.10857
  9 Cu    0.05044   -0.13137    0.02806
 10 Cu   -0.07853   -0.04241   -0.04580
 11 Cu    0.11060   -0.02858    0.14539
 12 Cu    0.09081   -0.00476    0.06910
 13 Cu   -0.10013   -0.10304    0.06809
 14 Cu   -0.05028   -0.10233    0.03518
 15 Cu   -0.13893   -0.06147    0.05503
 16 Cu   -0.03201    0.04522    0.15949
 17 Cu   -0.11593    0.07834    0.00799
 18 Cu   -0.15833    0.09322    0.07817
 19 Cu   -0.03244   -0.11984    0.07443
 20 Cu    0.01141    0.06970   -0.17022
 21 Cu    0.08951   -0.00001   -0.14016
 22 Cu   -0.02904   -0.10591   -0.15993
 23 Cu    0.24663   -0.00525   -0.13504
 24 Cu   -0.07842   -0.17605    0.01990
 25 Cu    0.12108   -0.09757   -0.17819
 26 Cu   -0.00532   -0.03027    0.16674
 27 Cu    0.05153   -0.05394    0.05956
 28 Cu    0.06177   -0.06789   -0.03490
 29 Cu    0.08894   -0.04809   -0.04427
 30 Cu   -0.02305    0.15748    0.03650
 31 Cu    0.08806   -0.02458    0.03691
 32 Cu    0.12431   -0.01445    0.10658
 33 Cu   -0.05575    0.15674   -0.00934
 34 Cu   -0.14870    0.05712   -0.04303
 35 Cu   -0.12197   -0.04478   -0.11575
 36 Cu    0.11074   -0.00858    0.69101
 37 Cu   -0.09258   -0.11086    0.08633
 38 Cu    0.04759   -0.03162   -0.07722
 39 Cu   -0.02135    0.03501    0.03024
 40 Cu    0.11921   -0.03720   -0.09817
 41 Cu    0.29024   -0.02017    0.03672
 42 Cu   -0.02242    0.00180   -0.02948
 43 Cu   -0.09367    0.09666   -0.06510
 44 Cu   -0.07152    0.10207   -0.12988
 45 Cu    0.19115    0.01451    0.28062
 46 Cu   -0.16556   -0.37438   -0.72784
 47 Cu   -0.16100   -0.37420    0.30689
 48 Cu   -0.10726   -0.00656   -0.01561
 49 Cu    0.01229   -0.02267    0.22899
 50 Cu   -0.01827    0.19526   -0.11228
 51 Cu    0.07850   -0.01513   -0.00802
 52 Cu    0.21748    0.14504    0.14797
 53 Cu    0.17350    0.32458   -0.06998
 54 Cl    0.00659    0.22389    0.65170
 55 Cl    0.06004    0.02498    0.16055
 56 Cl   -0.39905   -0.20248    0.20526
 57 Cl    0.07714    1.78158   -0.08035
 58 Cl   -0.44074   -1.07762   -0.79351
 59 Cl   -1.32982   -0.55742    0.44761
 60 Cl   -0.10247    0.04199    0.02143
 61 Cl   -0.05854    0.87461   -0.08861
 62 Cl    0.03240   -2.05865   -0.09947
 63 Cl    0.14622   -0.06839   -0.00319
 64 Cl   -0.13368    0.03221   -0.02671
 65 Cl   -0.14235   -0.08379   -0.22983
 66 Cl    0.20564    0.05490    0.12367
 67 Cl    1.33240    0.66579   -0.34697
 68 Cl    0.40243    0.10418   -0.22495
 69 Cl    0.22539    0.75873    0.06355

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.921461    0.065306   10.024837    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.246077    2.349628   10.018629    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.269628    0.082247   10.003376    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.627821    2.354976   10.008961    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.853033    3.094035   12.135301    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.583907    0.853717   12.138246    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512237    3.091648   12.099150    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213083    0.839639   12.086075    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.523266    1.577474   14.252804    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.759839    3.866768   14.231486    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896648    1.589131   14.255960    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.158095    3.845619   14.204808    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.877616    0.022266   16.363269    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.228956    2.307509   16.365833    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.284669    0.032433   16.378396    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.605888    2.301885   16.384700    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.919537    3.021848   18.509495    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.615330    0.732732   18.543056    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.537663    3.001616   18.601463    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.204392    0.756444   18.510355    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.585645    1.470784   20.715294    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.869923    3.748548   20.834939    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.919562    1.533785   20.644056    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.213670    3.799645   20.758658    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.538401    4.651901    9.870031    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.903350    4.641514   10.046044    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.231115    5.366504   12.057999    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.797251    5.379399   12.105978    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.103859    6.130465   14.227014    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.462370    6.121421   14.235287    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.487895    4.537671   16.376134    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.870222    4.569171   16.330341    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.191427    5.261611   18.507262    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.832198    5.232511   18.541918    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.149626    6.050231   20.603134    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.544199    6.078192   20.571754    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.533403    0.112424    9.946337    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.863447    2.346610    9.975408    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.101582    3.095547   12.127222    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815217    0.826180   12.060731    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.105366    1.571321   14.245222    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.364948    3.852634   14.238783    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.500063    0.019279   16.353427    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.850513    2.271143   16.399036    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127404    2.994555   18.560053    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808057    0.726250   18.534337    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.189679    1.464082   20.581409    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.469140    3.804504   20.583949    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.195204    4.629836   10.067970    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.432288    5.393159   12.091359    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.711049    6.085324   14.208587    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.079270    4.537774   16.360856    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.407943    5.272014   18.436237    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.790328    6.025136   20.575370    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.121231    2.403995   22.651703    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.773273    3.694800    8.179765    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.439620    4.240616   25.704385    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.332891    0.451856    4.944309    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.653147    5.108580    6.064592    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.472959   -0.688046   26.049263    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.880348    5.108811   22.567490    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.232217    0.211068    7.805046    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.255047    5.222058    4.915323    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.684506   -1.090810   22.544823    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.132224    2.119411   22.539567    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.211727    3.841694    8.173738    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.499341    0.798533    8.168557    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.102606    6.962220   25.497199    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.820610    3.577036   26.636056    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.653873    3.450388    4.892301    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:23:35 -4669.406289  -1.69
iter:   2 14:24:42 -4669.070766  -2.99  -2.24
iter:   3 14:25:35 -4669.357652c -2.61  -2.32
iter:   4 14:26:29 -4668.835532  -2.90  -2.32
iter:   5 14:27:23 -4668.653298  -3.70  -2.57
iter:   6 14:28:17 -4668.628228c -3.57  -2.81
iter:   7 14:29:10 -4668.623897c -4.12  -2.93
iter:   8 14:30:04 -4668.617566c -4.62  -3.11
iter:   9 14:30:58 -4668.613046c -4.79  -3.22
iter:  10 14:31:51 -4668.611909c -5.28  -3.38
iter:  11 14:32:45 -4668.614781c -4.94  -3.43
iter:  12 14:33:39 -4668.610643c -5.37  -3.43
iter:  13 14:34:23 -4668.610291c -5.89  -3.83
iter:  14 14:35:09 -4668.610311c -6.02  -4.01c
iter:  15 14:35:53 -4668.610322c -6.60  -4.11c
iter:  16 14:36:42 -4668.610250c -6.44  -4.18c
iter:  17 14:37:29 -4668.610254c -6.63  -4.35c
iter:  18 14:38:19 -4668.610252c -7.01  -4.48c
iter:  19 14:39:13 -4668.610240c -7.32  -4.47c
iter:  20 14:40:07 -4668.610235c -7.21  -4.63c
iter:  21 14:40:59 -4668.610235c -8.19c -4.96c

Converged after 21 iterations.

Dipole moment: (-22.557293, -34.958776, 0.427927) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +516.177759
Potential:     -543.819011
External:        +0.000000
XC:            -4640.106039
Entropy (-ST):   -0.514285
Local:           -0.605801
--------------------------
Free energy:   -4668.867377
Extrapolated:  -4668.610235

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.13962    1.18605
  0   352      1.22605    0.76081
  0   353      1.26814    0.57451
  0   354      1.34452    0.31615

  1   351      0.63992    1.99077
  1   352      0.69734    1.98366
  1   353      0.98639    1.74175
  1   354      1.08197    1.44341


Fermi level: 1.17726

No gap

Forces in eV/Ang:
  0 Cu   -0.01932    0.10136   -0.15434
  1 Cu   -0.03313   -0.16731    0.03001
  2 Cu    0.03434   -0.01950    0.01243
  3 Cu   -0.03228    0.00929    0.01436
  4 Cu    0.07335    0.03805   -0.07559
  5 Cu    0.02438   -0.05800   -0.03911
  6 Cu   -0.03671    0.04748   -0.02270
  7 Cu   -0.06759    0.07696    0.04585
  8 Cu   -0.05307   -0.03424   -0.07674
  9 Cu    0.09778   -0.09287    0.04434
 10 Cu   -0.05816   -0.05407   -0.00710
 11 Cu    0.08170    0.00161    0.07933
 12 Cu    0.03916   -0.03343    0.09337
 13 Cu   -0.05907   -0.05731    0.14702
 14 Cu   -0.08969   -0.06032    0.06351
 15 Cu   -0.08648   -0.03839    0.06779
 16 Cu   -0.02088    0.08670    0.05992
 17 Cu    0.00881    0.05048   -0.21181
 18 Cu   -0.01616    0.04426   -0.03726
 19 Cu    0.03308   -0.05117    0.00606
 20 Cu   -0.05994    0.03741   -0.04378
 21 Cu    0.10258   -0.04034   -0.07230
 22 Cu   -0.06742   -0.10864   -0.09666
 23 Cu    0.09560    0.01130   -0.08863
 24 Cu    0.01017   -0.09683    0.05021
 25 Cu   -0.16244    0.10203    0.07352
 26 Cu   -0.02009   -0.01528    0.12977
 27 Cu    0.00549   -0.03347   -0.03468
 28 Cu   -0.00892   -0.05268   -0.00207
 29 Cu    0.08967   -0.03944    0.03628
 30 Cu    0.00921    0.08071    0.08196
 31 Cu    0.05616   -0.02484    0.08652
 32 Cu    0.04181   -0.04223    0.04403
 33 Cu    0.01494    0.05682   -0.05317
 34 Cu    0.03512   -0.04386    0.09593
 35 Cu   -0.01735   -0.04160   -0.03161
 36 Cu    0.08519   -0.09257    0.54793
 37 Cu   -0.09150   -0.07832    0.02579
 38 Cu    0.08826   -0.01464   -0.01681
 39 Cu    0.01364    0.07799    0.06853
 40 Cu    0.01483    0.00668   -0.00166
 41 Cu    0.13077   -0.04718    0.03368
 42 Cu    0.01587    0.02892    0.07967
 43 Cu   -0.14533    0.06467    0.01437
 44 Cu   -0.02497    0.14634   -0.12696
 45 Cu    0.01241    0.10472   -0.06213
 46 Cu   -0.15614    0.12816    0.19397
 47 Cu   -0.04610   -0.06042    0.25595
 48 Cu    0.03290    0.12496    0.00995
 49 Cu    0.02714   -0.11980    0.02676
 50 Cu    0.08635    0.14428   -0.00656
 51 Cu    0.08287    0.06696    0.01007
 52 Cu    0.07310   -0.03975    0.16170
 53 Cu   -0.02281   -0.01022    0.06787
 54 Cl    0.03310   -0.02865   -0.18860
 55 Cl    0.15532   -0.03356   -0.13404
 56 Cl    0.48310    0.15441   -0.25782
 57 Cl   -0.01436   -0.25213   -0.08460
 58 Cl   -0.32185   -0.06431   -0.22006
 59 Cl   -0.51244   -0.22856    0.22853
 60 Cl   -0.08414    0.03146    0.07522
 61 Cl   -0.05934    0.66657   -0.04935
 62 Cl    0.10524    0.05226   -0.07847
 63 Cl    0.02405   -0.04562   -0.29095
 64 Cl   -0.02721    0.03718   -0.04884
 65 Cl   -0.15843   -0.09963   -0.20191
 66 Cl    0.08268   -0.04371    0.16001
 67 Cl    0.52290    0.28504   -0.13982
 68 Cl   -0.48948   -0.22629    0.25844
 69 Cl    0.14262   -0.16890   -0.49545

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.902567    0.077315   10.026267    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.215668    2.332856   10.009697    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.280570    0.076248   10.017700    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.603875    2.355631   10.003605    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.882142    3.092671   12.133192    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.581008    0.843031   12.153087    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.515499    3.100197   12.115800    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202632    0.850349   12.099541    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.504853    1.572526   14.248556    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.801024    3.835304   14.249059    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892240    1.571412   14.263272    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.190681    3.842255   14.252023    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.887220    0.026123   16.375836    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206256    2.300169   16.396257    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277845    0.026069   16.384902    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580773    2.298745   16.405563    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.900678    3.029437   18.546900    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.596006    0.750356   18.535325    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507165    3.027281   18.603500    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.196412    0.738325   18.529138    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.562404    1.484556   20.691330    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.875038    3.750252   20.792919    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.890935    1.507361   20.632002    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.226265    3.801542   20.750046    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.525219    4.622310    9.883220    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.897915    4.641264   10.042611    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.231690    5.355981   12.089389    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.810893    5.372377   12.110354    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121934    6.102647   14.226040    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.490876    6.095310   14.242899    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.496033    4.560256   16.404249    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.880194    4.572639   16.367703    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.193886    5.276953   18.528875    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.830290    5.269177   18.555176    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.142017    6.040449   20.655404    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.522177    6.076972   20.571903    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.533041    0.105018    9.974230    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.832082    2.328435    9.981120    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122136    3.089251   12.125163    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.808105    0.827696   12.071238    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.122763    1.558334   14.239923    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.429103    3.839571   14.254337    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.491888    0.017250   16.356831    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.824611    2.275950   16.392067    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.107918    3.042307   18.547781    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809012    0.753819   18.542097    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.135469    1.460299   20.549613    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.452447    3.770460   20.650483    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.175937    4.631580   10.060296    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.434202    5.373999   12.098366    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.723677    6.105114   14.208296    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.093676    4.538273   16.377933    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.431058    5.290046   18.482076    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.784671    6.054105   20.571255    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.167092    2.398620   22.657345    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.784150    3.739977    8.169649    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.395065    4.175022   25.799546    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.362466    0.407537    4.791603    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.583754    5.203419    5.924021    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.512439   -0.674083   26.123783    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.868923    5.081535   22.559405    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.180364    0.309633    7.729759    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.300286    5.188236    4.757112    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.775908   -1.122936   22.555273    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.109162    2.073190   22.517364    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.215478    3.813031    8.137202    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.528712    0.816712    8.175478    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.130955    7.082185   25.449184    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.818190    3.538150   26.813394    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.694947    3.430312    4.697596    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:42:18 -4692.773811  -1.30
iter:   2 14:43:11 -4889.953838  -0.06  -1.52
iter:   3 14:44:04 -4675.886977  -0.80  -0.98
iter:   4 14:44:56 -4671.691031  -2.29  -1.91
iter:   5 14:45:50 -4670.949995  -3.58  -2.06
iter:   6 14:46:41 -4669.614613  -3.08  -2.15
iter:   7 14:47:34 -4668.984901  -2.75  -2.32
iter:   8 14:48:29 -4668.928040  -2.87  -2.50
iter:   9 14:49:22 -4668.822744c -3.94  -2.59
iter:  10 14:50:16 -4668.845087c -3.97  -2.79
iter:  11 14:51:09 -4668.794738c -3.94  -2.78
iter:  12 14:51:58 -4668.783693c -4.37  -3.08
iter:  13 14:52:46 -4668.782816c -5.23  -3.27
iter:  14 14:53:39 -4668.781108c -5.00  -3.34
iter:  15 14:54:32 -4668.781025c -5.77  -3.45
iter:  16 14:55:27 -4668.781303c -5.53  -3.55
iter:  17 14:56:21 -4668.780787c -5.81  -3.67
iter:  18 14:57:14 -4668.780590c -6.52  -3.78
iter:  19 14:58:08 -4668.780543c -6.05  -3.86
iter:  20 14:59:02 -4668.780411c -6.45  -4.02c
iter:  21 14:59:52 -4668.780399c -7.20  -4.28c
iter:  22 15:00:45 -4668.780405c -6.58  -4.33c
iter:  23 15:01:37 -4668.780403c -7.35  -4.48c
iter:  24 15:02:26 -4668.780378c -7.70c -4.61c

Converged after 24 iterations.

Dipole moment: (-22.751768, -38.120860, 0.687602) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +503.521007
Potential:     -534.155586
External:        +0.000000
XC:            -4637.290317
Entropy (-ST):   -0.513360
Local:           -0.598801
--------------------------
Free energy:   -4669.037058
Extrapolated:  -4668.780378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.04361    1.19525
  0   352      1.14178    0.71507
  0   353      1.17512    0.57013
  0   354      1.25115    0.31424

  1   351      0.54486    1.99086
  1   352      0.59256    1.98531
  1   353      0.89411    1.73766
  1   354      0.98002    1.47442


Fermi level: 1.08317

No gap

Forces in eV/Ang:
  0 Cu    0.07023   -0.03183   -0.13504
  1 Cu    0.04333   -0.09642   -0.03626
  2 Cu   -0.03816   -0.02601   -0.02307
  3 Cu   -0.02277    0.06351    0.05706
  4 Cu   -0.00997    0.00885   -0.01726
  5 Cu    0.05291   -0.03842   -0.09052
  6 Cu   -0.01016    0.00294   -0.07309
  7 Cu   -0.02765   -0.03197   -0.00973
  8 Cu    0.02360   -0.04001    0.00317
  9 Cu    0.04787   -0.01130    0.01431
 10 Cu    0.00023   -0.01907    0.04056
 11 Cu    0.01277   -0.01477   -0.01758
 12 Cu   -0.00965   -0.04132    0.03908
 13 Cu   -0.01108   -0.00748    0.08698
 14 Cu   -0.07657   -0.00344    0.02252
 15 Cu   -0.00901   -0.02015    0.00041
 16 Cu   -0.02177    0.08663   -0.00355
 17 Cu    0.04612    0.03142   -0.19668
 18 Cu    0.07330   -0.01851   -0.10212
 19 Cu    0.05479    0.04722   -0.01552
 20 Cu   -0.08551    0.01748    0.00319
 21 Cu    0.00536   -0.02718    0.01762
 22 Cu   -0.06625   -0.05859   -0.04049
 23 Cu   -0.03652   -0.00176   -0.00033
 24 Cu    0.06661   -0.02321    0.00180
 25 Cu   -0.18999    0.11160    0.10670
 26 Cu   -0.02356    0.02258    0.01893
 27 Cu   -0.03973   -0.02556   -0.06073
 28 Cu   -0.02948   -0.00555    0.03881
 29 Cu    0.04948    0.01194    0.07763
 30 Cu    0.03371   -0.03211    0.01695
 31 Cu    0.01384   -0.03042    0.03191
 32 Cu    0.00808   -0.04058   -0.04283
 33 Cu    0.04877   -0.00102   -0.06224
 34 Cu    0.06729   -0.03642    0.06813
 35 Cu    0.04597    0.00875    0.02711
 36 Cu   -0.07442   -0.07870   -0.23368
 37 Cu   -0.00408    0.02364   -0.06993
 38 Cu    0.05678   -0.00165    0.00870
 39 Cu    0.04633    0.06134    0.05156
 40 Cu   -0.04653    0.03921    0.07950
 41 Cu   -0.04147   -0.02240    0.02487
 42 Cu    0.05901    0.02995    0.11971
 43 Cu   -0.08713    0.03151    0.04225
 44 Cu    0.03063    0.04454   -0.03609
 45 Cu   -0.08309    0.07757   -0.24684
 46 Cu    0.04422    0.26584    0.41313
 47 Cu    0.01067    0.04734    0.21153
 48 Cu   -0.01139    0.07100   -0.11719
 49 Cu    0.03577   -0.06416   -0.00892
 50 Cu    0.08890    0.01925    0.06651
 51 Cu    0.07667    0.09951   -0.01048
 52 Cu   -0.05590   -0.09478    0.10455
 53 Cu   -0.06530   -0.17688    0.10789
 54 Cl    0.03731   -0.04511   -0.35596
 55 Cl    0.10058   -0.00028   -0.12846
 56 Cl    0.50450    0.20226   -0.29818
 57 Cl   -0.02439   -0.04809    0.03363
 58 Cl   -0.26020   -1.00536   -0.67053
 59 Cl    0.52789    0.31090   -0.16762
 60 Cl   -0.04123    0.01216    0.07768
 61 Cl    0.09873    0.35591    0.58721
 62 Cl    0.08181   -0.11664   -0.04915
 63 Cl   -0.10205   -0.06666   -0.18365
 64 Cl    0.03325    0.07578    0.00641
 65 Cl   -0.08251   -0.06458    0.09874
 66 Cl   -0.01292   -0.09948    0.06140
 67 Cl   -0.54082   -0.32841    0.27732
 68 Cl   -0.50969   -0.21379    0.30192
 69 Cl    0.14591    0.90519    0.32160

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.902388    0.073758   10.019274    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.221641    2.320365   10.014252    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.286713    0.068014   10.024794    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.601086    2.359071    9.998112    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.887094    3.093956   12.131518    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.582873    0.842718   12.149655    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.519989    3.105121   12.118009    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.195663    0.853794   12.106257    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.494977    1.572195   14.254070    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814714    3.825955   14.259347    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.885415    1.566318   14.269677    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.197190    3.842573   14.262541    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.884506    0.019554   16.381870    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196347    2.298898   16.411386    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269617    0.017181   16.389495    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.571553    2.295557   16.414998    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897310    3.034966   18.548152    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.595274    0.758027   18.515373    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508356    3.025800   18.593221    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.201550    0.731636   18.527556    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.543841    1.494776   20.691449    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.879469    3.746644   20.785769    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.882722    1.490584   20.624501    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.223136    3.804169   20.743414    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.529910    4.609756    9.895753    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.891499    4.647076   10.052114    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.230458    5.355706   12.110701    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.812203    5.375843   12.110351    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.119423    6.097507   14.232606    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.498985    6.091209   14.248835    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500306    4.561306   16.414445    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.883926    4.574776   16.376366    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.193945    5.274502   18.536316    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.836014    5.271650   18.552313    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.144039    6.030311   20.664041    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.519652    6.078810   20.566097    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.536848    0.093387    9.996624    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.830026    2.316399    9.976290    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.131817    3.088038   12.122739    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.806917    0.836716   12.085774    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.118208    1.561471   14.246792    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436841    3.833022   14.262916    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.490404    0.016311   16.369024    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.808629    2.270862   16.399242    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.103566    3.053794   18.542955    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807161    0.760046   18.536420    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.127850    1.477679   20.576136    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.463764    3.770627   20.677991    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.181992    4.642043   10.062010    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440536    5.359867   12.106544    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.727943    6.116867   14.214487    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.099749    4.542672   16.383207    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436362    5.278405   18.499363    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.780536    6.053282   20.583344    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.185925    2.417258   22.640047    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.794519    3.735553    8.162251    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.408115    4.180376   25.821801    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.355465    0.386849    4.739630    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.590782    5.139388    5.841454    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.529181   -0.666609   26.125731    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.861409    5.084634   22.557363    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.143045    0.314216    7.734022    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.320555    5.179828    4.695440    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.756252   -1.110241   22.542266    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.094806    2.079177   22.518897    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.211304    3.816530    8.137242    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.521059    0.819520    8.183384    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.138841    7.073466   25.442275    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.792294    3.534463   26.836369    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.731415    3.538109    4.641878    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:14:58 -4669.784755  -2.15
iter:   2 15:15:53 -4669.553590  -2.73  -2.22
iter:   3 15:16:49 -4669.628893c -2.96  -2.38
iter:   4 15:17:52 -4669.004504  -3.51  -2.32
iter:   5 15:18:48 -4668.955282  -3.79  -2.74
iter:   6 15:19:43 -4668.937540c -3.59  -2.92
iter:   7 15:20:42 -4668.935656c -3.91  -3.12
iter:   8 15:21:40 -4668.936002c -4.97  -3.37
iter:   9 15:22:38 -4668.928969c -4.35  -3.45
iter:  10 15:23:28 -4668.929873c -5.01  -3.63
iter:  11 15:24:24 -4668.929453c -5.99  -3.79
iter:  12 15:25:21 -4668.928616c -5.67  -3.80
iter:  13 15:26:19 -4668.928275c -5.89  -3.96
iter:  14 15:27:18 -4668.928271c -6.86  -4.14c
iter:  15 15:28:15 -4668.928256c -6.74  -4.18c
iter:  16 15:29:11 -4668.928252c -7.51c -4.44c

Converged after 16 iterations.

Dipole moment: (-22.262509, -36.980819, 0.467795) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +507.347239
Potential:     -537.050498
External:        +0.000000
XC:            -4638.367179
Entropy (-ST):   -0.509517
Local:           -0.603056
--------------------------
Free energy:   -4669.183010
Extrapolated:  -4668.928252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.12122    1.20206
  0   352      1.22349    0.70281
  0   353      1.25264    0.57631
  0   354      1.33394    0.30441

  1   351      0.62141    1.99108
  1   352      0.66530    1.98620
  1   353      0.97754    1.72746
  1   354      1.06028    1.46965


Fermi level: 1.16220

No gap

Forces in eV/Ang:
  0 Cu    0.09867   -0.02880   -0.12513
  1 Cu    0.01050   -0.04316   -0.09719
  2 Cu   -0.07925   -0.03145    0.01912
  3 Cu    0.00453    0.07441    0.08272
  4 Cu    0.00094   -0.02089    0.00350
  5 Cu    0.04116   -0.03504   -0.06224
  6 Cu   -0.00617   -0.01530   -0.05670
  7 Cu    0.00572   -0.07122   -0.00170
  8 Cu    0.02832   -0.03432    0.01786
  9 Cu   -0.00244    0.02062   -0.02163
 10 Cu    0.01592    0.00362    0.04629
 11 Cu   -0.00422   -0.02691   -0.02114
 12 Cu   -0.00261   -0.01069    0.00751
 13 Cu   -0.01123   -0.00935    0.02364
 14 Cu   -0.04321    0.03162    0.00219
 15 Cu   -0.00278   -0.00351   -0.04791
 16 Cu   -0.01977    0.04266    0.04533
 17 Cu   -0.01142    0.01149   -0.01677
 18 Cu    0.05397   -0.00236   -0.03983
 19 Cu    0.02537    0.05658    0.02435
 20 Cu   -0.03552   -0.02136   -0.04143
 21 Cu   -0.06720    0.02938   -0.00541
 22 Cu   -0.03227   -0.00319   -0.04462
 23 Cu   -0.01000   -0.02605    0.00121
 24 Cu    0.02830   -0.00199   -0.00139
 25 Cu   -0.06054    0.00995   -0.01306
 26 Cu   -0.01608    0.03567   -0.05669
 27 Cu   -0.02601   -0.04294   -0.04312
 28 Cu    0.01123    0.00097    0.02538
 29 Cu    0.02113    0.02504    0.07831
 30 Cu    0.01919   -0.05102   -0.01432
 31 Cu   -0.00845   -0.04906    0.01241
 32 Cu    0.00784   -0.00122   -0.04539
 33 Cu    0.01933    0.01833   -0.01922
 34 Cu    0.00831    0.00919    0.00719
 35 Cu    0.03246    0.02511    0.00327
 36 Cu   -0.10196   -0.00392   -0.38823
 37 Cu    0.02542    0.04814   -0.05635
 38 Cu    0.01646    0.00595    0.00971
 39 Cu    0.04879    0.02382    0.00461
 40 Cu   -0.01302    0.01177    0.07236
 41 Cu   -0.03256    0.00919    0.01515
 42 Cu    0.04608    0.00981    0.08401
 43 Cu   -0.02178    0.05680    0.00743
 44 Cu    0.06203   -0.03095    0.04585
 45 Cu   -0.03094    0.04272   -0.09549
 46 Cu    0.04606    0.06943    0.07003
 47 Cu   -0.01398    0.00908    0.12931
 48 Cu   -0.06149    0.00010   -0.14902
 49 Cu    0.00475    0.02220    0.04168
 50 Cu    0.05134   -0.04258    0.08225
 51 Cu    0.06965    0.06633   -0.01787
 52 Cu   -0.06001   -0.03807    0.07794
 53 Cu    0.01894   -0.07727   -0.02754
 54 Cl    0.03437    0.01652   -0.11548
 55 Cl    0.02673    0.05238    0.01457
 56 Cl    0.00734    0.00096    0.00289
 57 Cl   -0.02362    0.14931   -0.00479
 58 Cl   -0.18192    0.44610    0.22449
 59 Cl    0.38523    0.22654   -0.12124
 60 Cl   -0.03288   -0.00413    0.04538
 61 Cl    0.11269    0.29661    0.84178
 62 Cl    0.08618   -0.25270   -0.04708
 63 Cl   -0.10400   -0.07379   -0.00250
 64 Cl    0.02093    0.07756   -0.03215
 65 Cl   -0.04653   -0.06825    0.10857
 66 Cl   -0.03033   -0.09904   -0.04732
 67 Cl   -0.41969   -0.25692    0.19870
 68 Cl    0.01729    0.00127   -0.04665
 69 Cl    0.09653   -0.52941   -0.63195

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.902609    0.072518    9.989349    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.210756    2.313728    9.983707    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276371    0.064504   10.026900    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.589271    2.372334   10.005908    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.894475    3.093958   12.127163    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.593519    0.833969   12.137150    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517811    3.111306   12.098663    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.191168    0.849658   12.093230    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.488474    1.569317   14.250774    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.826993    3.824397   14.257923    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.883072    1.563499   14.274549    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206572    3.839117   14.266438    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.886037    0.018139   16.388356    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.184288    2.300545   16.426754    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.255038    0.019381   16.390491    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.561686    2.298252   16.410952    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897025    3.052331   18.555617    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.603078    0.775979   18.490450    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.525223    3.030568   18.573829    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215047    0.736058   18.534348    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.526330    1.503585   20.679368    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.881975    3.736289   20.778485    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.876776    1.471896   20.616545    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.223949    3.796469   20.726487    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.518095    4.606023    9.876531    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.869457    4.656194   10.054847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.225146    5.359721   12.116802    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.805871    5.372249   12.088271    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.119499    6.098316   14.233276    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512949    6.094123   14.258469    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509334    4.566984   16.415837    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891369    4.578431   16.384794    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.206295    5.277952   18.535927    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.853505    5.277450   18.548987    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.148327    6.020789   20.674738    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.525136    6.084660   20.549178    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.519991    0.083858    9.974229    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.818399    2.316751    9.967945    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.145252    3.088470   12.119529    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.811835    0.849895   12.091330    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.114798    1.569385   14.254038    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.445043    3.833877   14.270859    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.495736    0.026473   16.390374    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.790312    2.287802   16.397456    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.112907    3.068122   18.534623    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.812849    0.769718   18.525478    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.126831    1.497274   20.589848    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.474854    3.759060   20.728583    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.165987    4.652328   10.032354    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439774    5.351284   12.109346    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.738897    6.126125   14.220517    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.120436    4.569312   16.383681    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.446139    5.267467   18.536959    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.785053    6.046992   20.598892    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.207727    2.400169   22.640823    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.778954    3.766320    8.137898    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.438300    4.163555   25.847999    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.356151    0.376362    4.706371    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.605956    5.127085    5.829072    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.521127   -0.665290   26.197907    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.867125    5.080748   22.542690    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.082900    0.317419    7.872215    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.406773    5.109487    4.662480    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.745678   -1.198803   22.527020    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.087595    2.093467   22.524061    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.177177    3.799826    8.140670    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.505364    0.820708    8.176572    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.079177    7.102555   25.498376    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.800913    3.566055   26.890440    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.727863    3.536135    4.543684    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:32:05 -4670.374807  -1.83
iter:   2 15:32:58 -4669.889982  -2.62  -2.17
iter:   3 15:33:54 -4669.711904  -2.95  -2.33
iter:   4 15:34:51 -4669.116477  -3.19  -2.29
iter:   5 15:35:47 -4669.049620  -3.41  -2.65
iter:   6 15:36:45 -4669.013731c -3.72  -2.85
iter:   7 15:37:41 -4669.011972c -4.26  -3.00
iter:   8 15:38:50 -4669.009273c -4.79  -3.11
iter:   9 15:39:46 -4669.004518c -4.66  -3.25
iter:  10 15:40:44 -4669.003257c -4.84  -3.46
iter:  11 15:41:34 -4669.004514c -5.33  -3.55
iter:  12 15:42:26 -4669.003641c -5.22  -3.50
iter:  13 15:43:25 -4669.002132c -5.29  -3.78
iter:  14 15:44:47 -4669.002079c -6.04  -4.00c
iter:  15 15:45:48 -4669.002034c -6.30  -4.08c
iter:  16 15:46:43 -4669.002024c -6.80  -4.25c
iter:  17 15:47:40 -4669.002022c -6.80  -4.37c
iter:  18 15:48:38 -4669.002045c -7.23  -4.50c
iter:  19 15:50:05 -4669.002018c -7.51c -4.51c

Converged after 19 iterations.

Dipole moment: (-21.970858, -37.012701, 0.346712) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.115638
Potential:     -536.347367
External:        +0.000000
XC:            -4637.911920
Entropy (-ST):   -0.506693
Local:           -0.605022
--------------------------
Free energy:   -4669.255365
Extrapolated:  -4669.002018

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.18775    1.19947
  0   352      1.29260    0.68862
  0   353      1.31800    0.57885
  0   354      1.40133    0.30081

  1   351      0.68330    1.99143
  1   352      0.71706    1.98801
  1   353      1.05531    1.69851
  1   354      1.12145    1.48818


Fermi level: 1.22818

No gap

Forces in eV/Ang:
  0 Cu   -0.00057   -0.00345   -0.05552
  1 Cu   -0.02088    0.05359   -0.04030
  2 Cu   -0.03677   -0.00174    0.03951
  3 Cu    0.02354   -0.00885    0.04756
  4 Cu    0.01708   -0.04429    0.01730
  5 Cu    0.00289   -0.00141   -0.00281
  6 Cu   -0.00754   -0.04848   -0.00054
  7 Cu    0.04258   -0.05733    0.02410
  8 Cu    0.03458   -0.01012    0.01936
  9 Cu   -0.04178    0.04667   -0.05970
 10 Cu    0.03020    0.02661    0.00738
 11 Cu   -0.01438   -0.00654   -0.03386
 12 Cu    0.00148    0.03258   -0.02436
 13 Cu    0.00346   -0.00511   -0.04678
 14 Cu    0.04210    0.05497   -0.01156
 15 Cu    0.01686    0.02621   -0.04515
 16 Cu   -0.00317   -0.03787    0.06044
 17 Cu   -0.05168   -0.03881    0.12819
 18 Cu   -0.00591    0.01906    0.04198
 19 Cu   -0.02461    0.03682    0.02618
 20 Cu    0.03165   -0.07269   -0.03985
 21 Cu   -0.11398    0.09014   -0.03633
 22 Cu    0.02428    0.06903   -0.00616
 23 Cu    0.03033   -0.00470    0.00417
 24 Cu   -0.04006    0.03474    0.05107
 25 Cu    0.05704   -0.08958   -0.04537
 26 Cu   -0.00092    0.02663   -0.07504
 27 Cu    0.00241   -0.03386    0.02232
 28 Cu    0.04493    0.00958   -0.00543
 29 Cu   -0.03594    0.01155    0.00980
 30 Cu   -0.00072   -0.03950   -0.03860
 31 Cu   -0.03094   -0.04541    0.00941
 32 Cu   -0.01343    0.03936   -0.04851
 33 Cu   -0.02677    0.04554   -0.00812
 34 Cu   -0.03443    0.05366   -0.02481
 35 Cu   -0.00777    0.00352    0.02246
 36 Cu    0.17028   -0.03313    0.66120
 37 Cu    0.05710    0.00014    0.05367
 38 Cu   -0.04368    0.02459    0.00427
 39 Cu   -0.00941   -0.04088   -0.05744
 40 Cu    0.02595   -0.02561    0.00705
 41 Cu   -0.01392    0.02552   -0.02759
 42 Cu    0.02049   -0.02059   -0.00224
 43 Cu    0.07801    0.03326   -0.01985
 44 Cu    0.07029   -0.09388    0.11213
 45 Cu    0.01626   -0.00092    0.06631
 46 Cu    0.01567   -0.12550   -0.17200
 47 Cu   -0.03668   -0.00621    0.04325
 48 Cu   -0.00694   -0.06438    0.02185
 49 Cu   -0.02444    0.09941    0.01811
 50 Cu   -0.00477   -0.08849    0.06668
 51 Cu    0.01665   -0.02867   -0.00964
 52 Cu   -0.04287    0.04840   -0.02986
 53 Cu    0.08762    0.06180   -0.12972
 54 Cl    0.00492    0.00727    0.03199
 55 Cl    0.02669    0.03086    0.13205
 56 Cl   -0.22074   -0.06616    0.14682
 57 Cl    0.04303   -0.77591    0.00033
 58 Cl   -0.21154   -0.15214   -0.26795
 59 Cl    0.08940    0.05586   -0.02306
 60 Cl   -0.02588    0.01590    0.07951
 61 Cl   -0.04787    0.25276   -0.38236
 62 Cl    0.00285    0.68959   -0.00377
 63 Cl   -0.09471    0.00476    0.13200
 64 Cl    0.05132    0.00531   -0.06242
 65 Cl   -0.02755   -0.07025   -0.05743
 66 Cl   -0.06960   -0.06402   -0.03506
 67 Cl   -0.10495   -0.09659    0.06757
 68 Cl    0.22870    0.07186   -0.18563
 69 Cl    0.07732    0.15909   -0.02699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.902535    0.072933    9.999356    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.214396    2.315947    9.993921    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279830    0.065677   10.026196    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.593222    2.367899   10.003301    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.892006    3.093958   12.128619    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589959    0.836895   12.141332    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.518540    3.109238   12.105132    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192671    0.851041   12.097586    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.490649    1.570279   14.251876    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822887    3.824918   14.258399    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.883856    1.564441   14.272920    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203434    3.840273   14.265135    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.885525    0.018612   16.386187    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.188320    2.299994   16.421615    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.259913    0.018645   16.390158    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.564985    2.297351   16.412305    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897120    3.046524   18.553120    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.600468    0.769976   18.498785    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.519582    3.028974   18.580314    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.210534    0.734579   18.532077    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.532186    1.500639   20.683408    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.881137    3.739752   20.780921    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.878764    1.478145   20.619206    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.223677    3.799044   20.732148    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.522046    4.607271    9.882959    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.876828    4.653145   10.053933    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.226922    5.358378   12.114762    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807988    5.373451   12.095655    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.119473    6.098045   14.233052    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.508280    6.093149   14.255247    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506315    4.565085   16.415372    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888880    4.577209   16.381976    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202165    5.276798   18.536057    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.847656    5.275510   18.550099    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.146893    6.023973   20.671161    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.523302    6.082704   20.554836    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.525628    0.087045    9.981718    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.822287    2.316634    9.970736    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.140759    3.088326   12.120603    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.810191    0.845488   12.089472    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.115938    1.566738   14.251615    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.442300    3.833591   14.268203    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.493953    0.023075   16.383234    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.796437    2.282138   16.398053    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.109783    3.063331   18.537409    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810947    0.766484   18.529137    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.127172    1.490722   20.585262    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.471145    3.762928   20.711664    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.171339    4.648888   10.042271    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440029    5.354154   12.108409    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.735234    6.123029   14.218501    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.113518    4.560403   16.383522    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.442869    5.271124   18.524387    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.783542    6.049095   20.593693    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.200436    2.405884   22.640563    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.784159    3.756031    8.146042    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.428206    4.169180   25.839238    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.355921    0.379868    4.717493    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.600882    5.131199    5.833213    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.523820   -0.665731   26.173771    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.865214    5.082048   22.547597    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.103013    0.316348    7.826002    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.377942    5.133010    4.673502    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.749214   -1.169188   22.532118    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.090006    2.088688   22.522334    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.188589    3.805412    8.139524    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.510613    0.820310    8.178850    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.099129    7.092827   25.479615    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.798031    3.555490   26.872358    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.729051    3.536795    4.576520    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:51:59 -4669.180916  -2.76
iter:   2 15:53:01 -4669.135286  -3.56  -2.65
iter:   3 15:53:57 -4669.089511c -3.97  -2.79
iter:   4 15:54:54 -4669.036876c -4.18  -2.79
iter:   5 15:55:50 -4669.028918c -4.22  -3.14
iter:   6 15:56:47 -4669.024979c -4.64  -3.35
iter:   7 15:57:43 -4669.024797c -5.40  -3.50
iter:   8 15:58:39 -4669.024275c -5.27  -3.59
iter:   9 15:59:35 -4669.024075c -6.22  -3.88
iter:  10 16:00:31 -4669.024012c -5.90  -3.94
iter:  11 16:01:23 -4669.023827c -5.85  -3.89
iter:  12 16:02:20 -4669.023781c -6.87  -4.16c
iter:  13 16:03:17 -4669.023704c -6.75  -4.26c
iter:  14 16:04:13 -4669.023678c -6.67  -4.35c
iter:  15 16:05:11 -4669.023672c -7.70c -4.54c

Converged after 15 iterations.

Dipole moment: (-22.168058, -37.041798, 0.390412) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +505.987870
Potential:     -536.145722
External:        +0.000000
XC:            -4638.005128
Entropy (-ST):   -0.507393
Local:           -0.606996
--------------------------
Free energy:   -4669.277369
Extrapolated:  -4669.023672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.16473    1.20024
  0   352      1.26876    0.69305
  0   353      1.29535    0.57800
  0   354      1.37803    0.30194

  1   351      0.66169    1.99133
  1   352      0.69836    1.98751
  1   353      1.02841    1.70872
  1   354      1.10000    1.48281


Fermi level: 1.20533

No gap

Forces in eV/Ang:
  0 Cu    0.03641   -0.01219   -0.08229
  1 Cu   -0.01057    0.01895   -0.06213
  2 Cu   -0.05383   -0.01081    0.03176
  3 Cu    0.01712    0.01913    0.05941
  4 Cu    0.01132   -0.03736    0.01254
  5 Cu    0.01750   -0.01353   -0.02235
  6 Cu   -0.00653   -0.03920   -0.02139
  7 Cu    0.03101   -0.06413    0.01137
  8 Cu    0.03293   -0.01784    0.01970
  9 Cu   -0.02797    0.03852   -0.04608
 10 Cu    0.02566    0.01846    0.02180
 11 Cu   -0.01070   -0.01317   -0.02799
 12 Cu    0.00065    0.01837   -0.01363
 13 Cu   -0.00066   -0.00580   -0.02371
 14 Cu    0.01292    0.04776   -0.00708
 15 Cu    0.01093    0.01712   -0.04542
 16 Cu   -0.01008   -0.00850    0.05668
 17 Cu   -0.03821   -0.02055    0.07925
 18 Cu    0.01575    0.01232    0.01348
 19 Cu   -0.00731    0.04384    0.02675
 20 Cu    0.00858   -0.05556   -0.04112
 21 Cu   -0.09793    0.06901   -0.02552
 22 Cu    0.00664    0.04446   -0.01782
 23 Cu    0.01744   -0.01255    0.00166
 24 Cu   -0.01657    0.02277    0.03252
 25 Cu    0.01400   -0.05495   -0.03572
 26 Cu   -0.00593    0.03076   -0.07031
 27 Cu   -0.00587   -0.03531   -0.00178
 28 Cu    0.03312    0.00671    0.00581
 29 Cu   -0.01578    0.01636    0.03472
 30 Cu    0.00676   -0.04433   -0.03122
 31 Cu   -0.02352   -0.04656    0.01150
 32 Cu   -0.00670    0.02574   -0.04677
 33 Cu   -0.00934    0.03603   -0.01131
 34 Cu   -0.02078    0.03922   -0.01393
 35 Cu    0.00734    0.01119    0.01486
 36 Cu    0.05500   -0.01320    0.22976
 37 Cu    0.04437    0.01511    0.01503
 38 Cu   -0.02367    0.01969    0.00500
 39 Cu    0.00712   -0.01998   -0.04110
 40 Cu    0.01318   -0.01239    0.03056
 41 Cu   -0.02087    0.02010   -0.01095
 42 Cu    0.02934   -0.01024    0.02815
 43 Cu    0.04378    0.04348   -0.00998
 44 Cu    0.06996   -0.07038    0.09147
 45 Cu    0.00050    0.01358    0.01219
 46 Cu    0.02651   -0.05897   -0.09087
 47 Cu   -0.03034   -0.00005    0.07579
 48 Cu   -0.02430   -0.03878   -0.03615
 49 Cu   -0.01685    0.07574    0.02138
 50 Cu    0.01436   -0.07294    0.07462
 51 Cu    0.03448    0.00442   -0.01158
 52 Cu   -0.04819    0.01746    0.00783
 53 Cu    0.06591    0.01570   -0.09805
 54 Cl    0.01203    0.01135   -0.01952
 55 Cl    0.02386    0.04025    0.08712
 56 Cl   -0.15345   -0.04756    0.10449
 57 Cl    0.01957   -0.53305   -0.00079
 58 Cl   -0.19917    0.02008   -0.11957
 59 Cl    0.18112    0.11440   -0.04891
 60 Cl   -0.02911    0.00805    0.06678
 61 Cl    0.03168    0.24431    0.07329
 62 Cl    0.04493    0.43945   -0.01675
 63 Cl   -0.10092   -0.01832    0.09257
 64 Cl    0.04453    0.02747   -0.05467
 65 Cl   -0.03653   -0.06913   -0.01091
 66 Cl   -0.05886   -0.07197   -0.04293
 67 Cl   -0.19979   -0.13830    0.11523
 68 Cl    0.16643    0.05560   -0.13768
 69 Cl    0.08532   -0.03080   -0.20919

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.913589    0.068342    9.981457    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.215353    2.310100    9.976950    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.274232    0.059048   10.027821    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.595508    2.372218   10.007498    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.894133    3.089182   12.125564    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.596018    0.830791   12.133647    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.516806    3.104461   12.098127    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.191577    0.845310   12.100571    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.495103    1.566496   14.255689    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823229    3.825415   14.255151    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.886603    1.565399   14.278523    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205185    3.837305   14.264082    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890167    0.018140   16.388960    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.189715    2.296390   16.427660    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.258828    0.022089   16.395402    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.565713    2.296384   16.412175    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888764    3.051053   18.565671    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.593591    0.772380   18.504093    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.519615    3.031360   18.586774    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.209727    0.740666   18.539266    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.527505    1.495858   20.686386    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.866448    3.750796   20.778874    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.867283    1.484403   20.616748    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.218611    3.797039   20.736754    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.524364    4.602911    9.887544    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.871993    4.651206   10.056015    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.225661    5.362603   12.110202    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806779    5.368865   12.091477    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123416    6.096639   14.237119    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512730    6.094251   14.263828    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509179    4.558796   16.415878    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888109    4.567229   16.385861    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196830    5.277698   18.529507    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.845758    5.278738   18.547139    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.138502    6.030491   20.671942    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.520209    6.087628   20.548603    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.529786    0.083657    9.998628    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.825699    2.311742    9.968250    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.141449    3.086410   12.120326    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817561    0.845412   12.091260    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120074    1.565928   14.259617    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.443486    3.833689   14.268731    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.501375    0.021537   16.394944    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.797844    2.289302   16.403328    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.114559    3.061686   18.554867    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808502    0.773110   18.530550    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.124392    1.491856   20.596357    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.460384    3.766691   20.745225    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.169151    4.646674   10.031428    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438250    5.355781   12.117245    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741858    6.117716   14.230236    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122415    4.563059   16.383320    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.433754    5.269097   18.533956    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.785576    6.045298   20.586953    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.234782    2.411142   22.652234    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.781639    3.773162    8.147218    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.414358    4.146792   25.895853    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.374220    0.357426    4.645626    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.577069    5.147598    5.758034    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.532314   -0.650500   26.196980    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.866573    5.086912   22.545411    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.085069    0.345805    7.832816    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.396100    5.131095    4.598121    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.739828   -1.179293   22.539261    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.095678    2.089388   22.519082    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.181609    3.791727    8.138982    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.482485    0.809558    8.164111    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.100218    7.091903   25.509403    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.800870    3.551080   26.949239    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.756072    3.566782    4.474700    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:06:37 -4669.754630  -2.29
iter:   2 16:07:34 -4670.016570  -2.70  -2.36
iter:   3 16:08:30 -4669.145337  -3.33  -2.32
iter:   4 16:10:01 -4669.116718  -4.69  -2.80
iter:   5 16:11:16 -4669.098869c -3.79  -2.94
iter:   6 16:12:20 -4669.093667c -4.71  -3.23
iter:   7 16:13:15 -4669.094106c -4.64  -3.31
iter:   8 16:14:13 -4669.092753c -5.74  -3.48
iter:   9 16:15:11 -4669.091638c -5.25  -3.60
iter:  10 16:16:08 -4669.091921c -5.43  -3.72
iter:  11 16:17:06 -4669.091181c -6.23  -3.69
iter:  12 16:18:02 -4669.091026c -6.30  -3.94
iter:  13 16:19:00 -4669.091026c -6.10  -4.09c
iter:  14 16:20:19 -4669.090997c -7.14  -4.26c
iter:  15 16:21:20 -4669.090968c -6.73  -4.37c
iter:  16 16:22:10 -4669.090979c -7.38  -4.52c
iter:  17 16:23:08 -4669.090973c -7.44c -4.60c

Converged after 17 iterations.

Dipole moment: (-21.691853, -36.475878, 0.377135) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +505.635402
Potential:     -535.876091
External:        +0.000000
XC:            -4637.983531
Entropy (-ST):   -0.506325
Local:           -0.613591
--------------------------
Free energy:   -4669.344136
Extrapolated:  -4669.090973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.17176    1.19156
  0   352      1.27595    0.68419
  0   353      1.30191    0.57253
  0   354      1.38167    0.30603

  1   351      0.66539    1.99146
  1   352      0.69931    1.98803
  1   353      1.03713    1.69990
  1   354      1.09947    1.50458


Fermi level: 1.21055

No gap

Forces in eV/Ang:
  0 Cu   -0.03075    0.01926   -0.08570
  1 Cu   -0.00886    0.01053   -0.03243
  2 Cu    0.01953    0.02090   -0.00802
  3 Cu    0.01358   -0.06798    0.00182
  4 Cu    0.01720   -0.02429    0.02297
  5 Cu    0.01002    0.00450    0.00805
  6 Cu   -0.01013   -0.04017   -0.00156
  7 Cu    0.03016   -0.03330   -0.00615
  8 Cu    0.03106   -0.01113    0.01279
  9 Cu   -0.02249    0.02814   -0.03864
 10 Cu    0.02423    0.00968   -0.00987
 11 Cu   -0.00309   -0.00984   -0.03353
 12 Cu   -0.01376    0.01819   -0.00098
 13 Cu    0.00096    0.00312   -0.02092
 14 Cu    0.03247    0.02086   -0.01272
 15 Cu    0.01028    0.01712   -0.00801
 16 Cu    0.01187   -0.01058    0.02951
 17 Cu   -0.01535   -0.02351    0.03649
 18 Cu    0.00268    0.01889   -0.00076
 19 Cu   -0.02579    0.02862    0.00366
 20 Cu    0.03643   -0.03626   -0.04712
 21 Cu   -0.06362    0.02440   -0.02878
 22 Cu    0.03845    0.03873    0.02281
 23 Cu    0.01088    0.00736   -0.01219
 24 Cu   -0.03285    0.03589    0.02445
 25 Cu    0.01521   -0.05722   -0.01182
 26 Cu    0.00154   -0.00775   -0.01337
 27 Cu    0.00207   -0.02356    0.00602
 28 Cu    0.02405    0.01705    0.00350
 29 Cu   -0.02612    0.00890   -0.01376
 30 Cu   -0.00376   -0.00866   -0.03728
 31 Cu   -0.00636   -0.01346    0.01073
 32 Cu    0.00856    0.01527   -0.02984
 33 Cu   -0.01197    0.02508   -0.02121
 34 Cu   -0.00094    0.02487    0.00331
 35 Cu   -0.00768   -0.01954    0.04144
 36 Cu    0.01348   -0.00305    0.10766
 37 Cu    0.03864    0.00597    0.02903
 38 Cu   -0.01891    0.02134    0.00731
 39 Cu   -0.00748   -0.01784    0.00251
 40 Cu    0.01098   -0.01444   -0.01629
 41 Cu   -0.01565    0.00417   -0.02490
 42 Cu    0.00744   -0.00369    0.00045
 43 Cu    0.05504    0.02548   -0.01551
 44 Cu    0.03483   -0.04285    0.04695
 45 Cu    0.00451   -0.00308    0.04312
 46 Cu   -0.02159   -0.03892   -0.06807
 47 Cu   -0.02086    0.00434    0.05932
 48 Cu    0.00292   -0.02993    0.01977
 49 Cu   -0.00746    0.03972   -0.01612
 50 Cu    0.00345   -0.05640    0.03465
 51 Cu   -0.00445   -0.01985    0.00428
 52 Cu   -0.02086    0.03048   -0.00404
 53 Cu    0.00301    0.02020   -0.01943
 54 Cl    0.00425   -0.00200   -0.04141
 55 Cl    0.00610    0.03712    0.03389
 56 Cl   -0.04963    0.00376    0.02296
 57 Cl    0.00419   -0.21307    0.02235
 58 Cl   -0.15864   -0.07318   -0.14605
 59 Cl   -0.00334    0.00135    0.02676
 60 Cl   -0.02394    0.00895    0.09191
 61 Cl    0.01946    0.18389    0.17281
 62 Cl    0.04487    0.14570    0.00174
 63 Cl   -0.05762    0.00573    0.02998
 64 Cl    0.03490    0.02252   -0.02132
 65 Cl   -0.01948   -0.04002   -0.04337
 66 Cl   -0.02324   -0.05527    0.03489
 67 Cl   -0.00966   -0.03704    0.03675
 68 Cl    0.04455    0.01316   -0.07202
 69 Cl    0.05927    0.04666   -0.08725

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.933772    0.059958    9.948773    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.217099    2.299423    9.945961    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.264010    0.046943   10.030788    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.599682    2.380105   10.015163    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.898015    3.080462   12.119985    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.607083    0.819646   12.119613    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513640    3.095739   12.085337    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.189580    0.834844   12.106023    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.503237    1.559589   14.262652    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823855    3.826324   14.249221    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891621    1.567147   14.288754    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.208383    3.831886   14.262160    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898642    0.017276   16.394024    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.192260    2.289808   16.438699    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.256846    0.028379   16.404977    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.567042    2.294620   16.411938    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.873506    3.059321   18.588588    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581034    0.776770   18.513786    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.519674    3.035716   18.598572    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.208253    0.751781   18.552393    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.518959    1.487127   20.691824    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.839626    3.770963   20.775136    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.846318    1.495829   20.612262    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.209359    3.793377   20.745164    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.528597    4.594949    9.895915    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.863164    4.647666   10.059815    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.223357    5.370318   12.101874    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.804571    5.360490   12.083849    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130614    6.094070   14.244545    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520856    6.096263   14.279496    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.514407    4.547311   16.416801    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.886701    4.549008   16.392955    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.187088    5.279340   18.517548    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.842292    5.284633   18.541735    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.123180    6.042391   20.673368    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.514561    6.096621   20.537221    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.537379    0.077472   10.029506    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.831930    2.302809    9.963713    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.142708    3.082912   12.119822    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.831018    0.845275   12.094525    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127626    1.564448   14.274230    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.445651    3.833868   14.269697    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.514927    0.018730   16.416326    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.800412    2.302383   16.412959    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.123280    3.058683   18.586745    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.804038    0.785210   18.533130    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.119318    1.493928   20.616616    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.440733    3.773562   20.806506    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.165155    4.642630   10.011629    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.435001    5.358750   12.133379    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.753952    6.108016   14.251666    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.138661    4.567908   16.382951    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.417109    5.265395   18.551430    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.789289    6.038363   20.574648    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.297497    2.420743   22.673545    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.777039    3.804443    8.149364    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.389070    4.105911   25.999231    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.407632    0.316446    4.514396    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.533587    5.177542    5.620760    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.547824   -0.622688   26.239360    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.869055    5.095795   22.541420    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.052304    0.399593    7.845257    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.429258    5.127598    4.460476    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.722689   -1.197744   22.552304    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.106035    2.090665   22.513144    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.168864    3.766740    8.137993    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.431123    0.789924    8.137198    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.102206    7.090214   25.563794    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.806055    3.543027   27.089621    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.805414    3.621538    4.288778    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:25:01 -4672.257403  -1.75
iter:   2 16:25:56 -4676.404340  -1.90  -2.00
iter:   3 16:26:50 -4669.363021  -2.47  -1.86
iter:   4 16:27:45 -4669.193255  -3.81  -2.48
iter:   5 16:28:40 -4669.153285c -3.44  -2.65
iter:   6 16:29:34 -4669.105904c -3.73  -2.78
iter:   7 16:30:29 -4669.097379c -4.64  -3.04
iter:   8 16:31:23 -4669.095175c -4.28  -3.10
iter:   9 16:32:18 -4669.096000c -5.04  -3.30
iter:  10 16:33:12 -4669.091354c -4.74  -3.40
iter:  11 16:34:06 -4669.090681c -5.91  -3.55
iter:  12 16:35:01 -4669.090788c -5.28  -3.66
iter:  13 16:35:56 -4669.090550c -6.21  -3.80
iter:  14 16:36:49 -4669.090337c -6.19  -3.98
iter:  15 16:37:44 -4669.090368c -6.18  -4.11c
iter:  16 16:38:39 -4669.090306c -6.63  -4.19c
iter:  17 16:39:34 -4669.090301c -7.56c -4.47c

Converged after 17 iterations.

Dipole moment: (-20.550340, -34.904906, 0.350873) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.285517
Potential:     -536.397389
External:        +0.000000
XC:            -4638.102836
Entropy (-ST):   -0.504675
Local:           -0.623256
--------------------------
Free energy:   -4669.342639
Extrapolated:  -4669.090301

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.18186    1.17798
  0   352      1.28582    0.67261
  0   353      1.31225    0.56014
  0   354      1.38554    0.31498

  1   351      0.67039    1.99165
  1   352      0.70002    1.98879
  1   353      1.04895    1.68817
  1   354      1.09949    1.53117


Fermi level: 1.21784

No gap

Forces in eV/Ang:
  0 Cu   -0.15076    0.07067   -0.09075
  1 Cu   -0.00526    0.00318    0.00900
  2 Cu    0.14933    0.07940   -0.08856
  3 Cu    0.00217   -0.21180   -0.08958
  4 Cu    0.02870   -0.00216    0.04828
  5 Cu   -0.00167    0.03646    0.06316
  6 Cu   -0.01506   -0.04524    0.03947
  7 Cu    0.02993    0.02016   -0.02602
  8 Cu    0.02846   -0.00013    0.00363
  9 Cu   -0.01141    0.00931   -0.02243
 10 Cu    0.02412   -0.00751   -0.05910
 11 Cu    0.01127   -0.00408   -0.03986
 12 Cu   -0.03727    0.01904    0.03012
 13 Cu    0.00432    0.01946   -0.01218
 14 Cu    0.06907   -0.02346   -0.01593
 15 Cu    0.00968    0.01671    0.06694
 16 Cu    0.05547   -0.01193   -0.02320
 17 Cu    0.02565   -0.02355   -0.04479
 18 Cu   -0.02107    0.03292   -0.02359
 19 Cu   -0.06048    0.00258   -0.03187
 20 Cu    0.09326   -0.00413   -0.05486
 21 Cu   -0.00064   -0.05344   -0.04156
 22 Cu    0.09573    0.02255    0.09842
 23 Cu   -0.00252    0.04647   -0.03700
 24 Cu   -0.06477    0.05876    0.00483
 25 Cu    0.01571   -0.06029    0.03028
 26 Cu    0.01510   -0.07932    0.09410
 27 Cu    0.01812   -0.00240    0.02194
 28 Cu    0.00753    0.03626    0.00321
 29 Cu   -0.04280   -0.00522   -0.08999
 30 Cu   -0.02385    0.05600   -0.04408
 31 Cu    0.02633    0.04421    0.01765
 32 Cu    0.03849   -0.00367    0.00580
 33 Cu   -0.01701    0.00579   -0.03294
 34 Cu    0.02924    0.00131    0.03570
 35 Cu   -0.03588   -0.07164    0.09110
 36 Cu   -0.06003    0.01359   -0.09170
 37 Cu    0.02980   -0.01287    0.05544
 38 Cu   -0.00990    0.02555    0.01784
 39 Cu   -0.03518   -0.00897    0.08301
 40 Cu    0.00061   -0.01712   -0.09130
 41 Cu   -0.00607   -0.02331   -0.04127
 42 Cu   -0.03562    0.00751   -0.04253
 43 Cu    0.07538   -0.00746   -0.01901
 44 Cu   -0.02959    0.00638   -0.02490
 45 Cu    0.01577   -0.03091    0.10327
 46 Cu   -0.10791   -0.00855   -0.02134
 47 Cu    0.00196    0.01090    0.01788
 48 Cu    0.04924   -0.01597    0.11066
 49 Cu    0.01228   -0.02321   -0.07626
 50 Cu   -0.01760   -0.02569   -0.02990
 51 Cu   -0.07475   -0.05953    0.04132
 52 Cu    0.02929    0.05414   -0.01963
 53 Cu   -0.09468    0.03493    0.10856
 54 Cl   -0.04646   -0.05758   -0.07860
 55 Cl   -0.02635    0.04112   -0.07251
 56 Cl    0.14842    0.09138   -0.12529
 57 Cl   -0.02285    0.44250    0.04375
 58 Cl   -0.07841   -0.26870   -0.27842
 59 Cl   -0.44484   -0.24894    0.20132
 60 Cl   -0.02381    0.01471    0.11585
 61 Cl    0.01434    0.08064    0.29813
 62 Cl    0.06486   -0.48977   -0.00260
 63 Cl    0.01900    0.08783   -0.06694
 64 Cl    0.02511    0.00320    0.02842
 65 Cl    0.01251    0.01230   -0.13049
 66 Cl    0.03012   -0.02885    0.15496
 67 Cl    0.43524    0.20190   -0.15274
 68 Cl   -0.15965   -0.05639    0.06781
 69 Cl    0.00497    0.25718    0.14080

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.914130    0.064206    9.949934    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.211625    2.300378    9.949904    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276278    0.054130   10.031612    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.594553    2.368170   10.011733    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.902139    3.081331   12.126185    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.605596    0.825004   12.128778    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.511974    3.094626   12.092225    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.191653    0.836683   12.107156    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.504806    1.560363   14.263227    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828730    3.825877   14.248547    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894713    1.565353   14.286485    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.212176    3.832743   14.264762    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896788    0.019608   16.395307    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.188674    2.292564   16.439861    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.263154    0.027230   16.400706    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.565335    2.296510   16.416512    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.872088    3.060793   18.591366    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.579923    0.777346   18.510342    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512320    3.042796   18.594866    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.202293    0.752920   18.550569    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.526488    1.488095   20.678198    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.838844    3.771164   20.763590    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.853645    1.491418   20.613149    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.211228    3.797575   20.746446    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.520393    4.598602    9.902875    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.863305    4.642445   10.064325    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.224574    5.365781   12.111484    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806437    5.363131   12.087785    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.134610    6.093703   14.245538    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520320    6.093218   14.274300    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.516103    4.551671   16.415004    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888676    4.553284   16.398915    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.191855    5.282804   18.517960    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.842349    5.293311   18.542191    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.130869    6.040290   20.688249    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.512905    6.089486   20.548352    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.532772    0.077298   10.032074    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.830433    2.302480    9.971016    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.141984    3.087465   12.122668    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.823652    0.845495   12.099411    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129072    1.562082   14.265595    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.451845    3.832177   14.267148    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511439    0.019132   16.411024    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.803728    2.301134   16.407765    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.116494    3.065570   18.582532    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.805916    0.786710   18.538225    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.110079    1.491023   20.604647    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.441538    3.769508   20.810715    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.164340    4.641994   10.022188    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.434327    5.360379   12.125548    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.753955    6.106337   14.249966    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135749    4.563669   16.388280    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.420930    5.275259   18.554727    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.784884    6.042694   20.578547    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.289781    2.406554   22.662818    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.774137    3.811958    8.149868    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.395238    4.119217   25.992080    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.405885    0.300448    4.505739    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.549406    5.151672    5.598244    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.553117   -0.645594   26.265368    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.860207    5.085782   22.551263    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.013116    0.385299    7.899634    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.469651    5.100132    4.444860    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.742769   -1.195655   22.557920    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.104164    2.075732   22.510694    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.162280    3.769867    8.129232    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.433795    0.803144    8.149443    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.087107    7.130861   25.534248    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.808366    3.547966   27.086017    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.802267    3.639454    4.259135    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:41:09 -4669.922525  -2.51
iter:   2 16:41:56 -4670.419760  -2.64  -2.32
iter:   3 16:42:43 -4669.228011  -3.18  -2.26
iter:   4 16:43:36 -4669.157968  -3.72  -2.74
iter:   5 16:44:30 -4669.158719c -4.10  -3.06
iter:   6 16:45:24 -4669.148264c -4.82  -3.06
iter:   7 16:46:19 -4669.147171c -4.33  -3.21
iter:   8 16:47:13 -4669.145991c -4.94  -3.48
iter:   9 16:48:07 -4669.145062c -4.65  -3.42
iter:  10 16:49:02 -4669.143699c -5.77  -3.65
iter:  11 16:49:56 -4669.143004c -6.01  -3.70
iter:  12 16:50:50 -4669.142669c -5.74  -3.99
iter:  13 16:51:44 -4669.142556c -6.23  -4.03c
iter:  14 16:52:38 -4669.142546c -6.49  -4.28c
iter:  15 16:53:34 -4669.142551c -7.28  -4.43c
iter:  16 16:54:29 -4669.142547c -7.57c -4.54c

Converged after 16 iterations.

Dipole moment: (-20.934277, -35.689384, 0.239723) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.237038
Potential:     -536.393408
External:        +0.000000
XC:            -4638.103336
Entropy (-ST):   -0.504550
Local:           -0.630565
--------------------------
Free energy:   -4669.394822
Extrapolated:  -4669.142547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.21015    1.18157
  0   352      1.31752    0.66075
  0   353      1.33770    0.57470
  0   354      1.41713    0.30825

  1   351      0.70375    1.99128
  1   352      0.72728    1.98898
  1   353      1.08063    1.68114
  1   354      1.12752    1.53476


Fermi level: 1.24687

No gap

Forces in eV/Ang:
  0 Cu   -0.03213    0.01381   -0.03479
  1 Cu    0.00818    0.01620    0.01606
  2 Cu    0.00711    0.00475    0.01241
  3 Cu    0.01166   -0.08703   -0.01460
  4 Cu   -0.00396   -0.00995    0.00676
  5 Cu    0.00091    0.01483    0.02924
  6 Cu    0.00216   -0.03082    0.01244
  7 Cu    0.00113    0.00686   -0.02279
  8 Cu    0.02468   -0.00136    0.01704
  9 Cu   -0.01413    0.01450   -0.00778
 10 Cu    0.01596   -0.00455   -0.02263
 11 Cu    0.00186   -0.01296   -0.01902
 12 Cu   -0.02271    0.01213   -0.00240
 13 Cu    0.02189    0.01644   -0.02382
 14 Cu    0.02386   -0.00510   -0.01021
 15 Cu    0.01996    0.01855    0.02701
 16 Cu    0.03586    0.00103   -0.01678
 17 Cu    0.02889   -0.02075    0.00912
 18 Cu    0.00460    0.00773   -0.04126
 19 Cu   -0.02645    0.00183   -0.02810
 20 Cu    0.02505    0.01824   -0.01185
 21 Cu    0.00013   -0.03043   -0.00950
 22 Cu    0.04194    0.01844    0.07430
 23 Cu   -0.01398    0.01755   -0.02529
 24 Cu   -0.02021    0.02196   -0.00188
 25 Cu    0.01195   -0.03036    0.03480
 26 Cu    0.00269   -0.03463    0.03359
 27 Cu    0.00355    0.00251    0.00764
 28 Cu   -0.00358    0.02353    0.00235
 29 Cu   -0.01892    0.00869   -0.05704
 30 Cu   -0.01887    0.03223   -0.04007
 31 Cu    0.00572    0.03385   -0.00544
 32 Cu    0.01169    0.00619    0.02584
 33 Cu   -0.00855   -0.00382   -0.00342
 34 Cu   -0.00313    0.00541   -0.00325
 35 Cu   -0.01252   -0.02210    0.05136
 36 Cu    0.03630   -0.02460    0.15321
 37 Cu    0.02284    0.03787    0.03037
 38 Cu    0.00171    0.00553   -0.00351
 39 Cu    0.00858   -0.02507    0.04560
 40 Cu    0.00385   -0.00393   -0.03981
 41 Cu   -0.02541   -0.01091   -0.00589
 42 Cu   -0.01140    0.01433   -0.01112
 43 Cu    0.04802   -0.01787   -0.00005
 44 Cu    0.00399    0.00282   -0.01795
 45 Cu   -0.00914   -0.03207    0.00189
 46 Cu   -0.01645    0.00434   -0.00457
 47 Cu   -0.00186    0.00549    0.00251
 48 Cu   -0.00906   -0.05281    0.01644
 49 Cu    0.02565   -0.02644   -0.00842
 50 Cu   -0.02076   -0.02363   -0.01548
 51 Cu   -0.04563   -0.02634    0.01255
 52 Cu    0.00487    0.01652   -0.02471
 53 Cu   -0.05460   -0.00295    0.08065
 54 Cl   -0.04259   -0.02924   -0.07292
 55 Cl   -0.02653    0.03653   -0.07595
 56 Cl    0.05190    0.05885   -0.05485
 57 Cl   -0.01250    0.20540    0.04109
 58 Cl   -0.09372    0.03970   -0.03795
 59 Cl    0.03518    0.01330   -0.01084
 60 Cl   -0.01029    0.00214    0.06806
 61 Cl   -0.02256    0.09984   -0.02648
 62 Cl    0.05911   -0.22560    0.01186
 63 Cl   -0.01202    0.05895   -0.04862
 64 Cl    0.04969    0.01425    0.00466
 65 Cl    0.02964    0.00956   -0.00385
 66 Cl    0.00320   -0.02854   -0.00152
 67 Cl   -0.05667   -0.06717    0.02834
 68 Cl   -0.05024   -0.02237   -0.00632
 69 Cl    0.01660   -0.00188   -0.06262

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.905593    0.063607    9.946823    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.212370    2.300861    9.952690    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.281347    0.054847   10.037014    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.595376    2.351576   10.008869    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.902222    3.079230   12.129315    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.606588    0.829057   12.135169    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.511996    3.089829   12.094687    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192712    0.836431   12.104707    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508092    1.560235   14.267112    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828073    3.828091   14.247093    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898110    1.564115   14.283739    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.212349    3.830365   14.261250    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.892762    0.020034   16.394824    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.189374    2.296027   16.437005    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267817    0.024240   16.395937    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.567409    2.298456   16.419384    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.873977    3.063177   18.587334    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584609    0.776505   18.508236    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512065    3.045089   18.585559    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.197825    0.755573   18.546215    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.531887    1.493739   20.671781    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.837650    3.766377   20.762637    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.863988    1.491208   20.620361    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.207421    3.799265   20.740845    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.515705    4.601062    9.906565    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.866330    4.635130   10.072091    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.225987    5.359629   12.120294    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807227    5.364746   12.088552    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.135170    6.096714   14.247438    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517704    6.093530   14.265059    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.515739    4.554581   16.407400    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889941    4.559284   16.398347    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.195680    5.284749   18.520421    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.843349    5.295533   18.541942    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.134508    6.039806   20.693279    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.512878    6.084111   20.554639    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.534836    0.072988   10.045131    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.834590    2.303557    9.978419    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.142069    3.089759   12.123002    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.822379    0.842906   12.108533    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128554    1.561405   14.258945    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.448166    3.829945   14.265599    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509108    0.020243   16.409316    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.810578    2.296337   16.406095    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.113130    3.068471   18.577572    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.805804    0.780108   18.539971    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.108156    1.490679   20.595227    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.442860    3.767713   20.814316    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.164590    4.635199   10.027340    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436303    5.356159   12.120973    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750596    6.101500   14.246694    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.130485    4.559750   16.391611    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.422813    5.279705   18.554276    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.778404    6.042216   20.589842    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.273637    2.401233   22.649776    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.777499    3.816841    8.140531    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.398768    4.129172   25.974650    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.394555    0.314343    4.530119    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.532586    5.162177    5.605095    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.552567   -0.638382   26.253345    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.851675    5.087398   22.559768    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.014873    0.403474    7.897395    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.469764    5.090042    4.461514    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.742421   -1.182443   22.557682    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.102952    2.080538   22.513276    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.172850    3.762861    8.127728    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.443965    0.799522    8.151662    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.094322    7.110324   25.527037    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.799400    3.544557   27.058680    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.811393    3.647916    4.268390    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:55:55 -4669.391920  -2.74
iter:   2 16:56:50 -4669.241897  -3.43  -2.58
iter:   3 16:57:45 -4669.225830c -3.96  -2.82
iter:   4 16:58:40 -4669.171871c -4.29  -2.79
iter:   5 16:59:35 -4669.165221c -4.21  -3.08
iter:   6 17:00:29 -4669.160576c -4.52  -3.26
iter:   7 17:01:23 -4669.160073c -5.46  -3.53
iter:   8 17:02:17 -4669.159559c -5.06  -3.62
iter:   9 17:03:11 -4669.159324c -6.04  -3.80
iter:  10 17:04:06 -4669.159201c -5.54  -3.86
iter:  11 17:05:00 -4669.159031c -6.83  -3.98
iter:  12 17:05:51 -4669.158972c -6.77  -4.17c
iter:  13 17:06:45 -4669.158910c -6.16  -4.20c
iter:  14 17:07:40 -4669.158909c -7.42c -4.50c

Converged after 14 iterations.

Dipole moment: (-21.403844, -35.252889, 0.268077) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +504.925481
Potential:     -535.364614
External:        +0.000000
XC:            -4637.828641
Entropy (-ST):   -0.505219
Local:           -0.638526
--------------------------
Free energy:   -4669.411518
Extrapolated:  -4669.158909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.20701    1.17979
  0   352      1.31390    0.66129
  0   353      1.33411    0.57506
  0   354      1.41470    0.30547

  1   351      0.70202    1.99113
  1   352      0.72365    1.98900
  1   353      1.07806    1.67861
  1   354      1.12490    1.53157


Fermi level: 1.24337

No gap

Forces in eV/Ang:
  0 Cu    0.05087   -0.01170   -0.01258
  1 Cu    0.00982    0.01414   -0.02902
  2 Cu   -0.04212   -0.01902    0.03242
  3 Cu    0.01768   -0.00178    0.01558
  4 Cu   -0.00909   -0.01820   -0.01323
  5 Cu   -0.00469   -0.01138   -0.00442
  6 Cu    0.00800   -0.01497    0.00689
  7 Cu   -0.01251   -0.00140   -0.00212
  8 Cu    0.01139    0.00085    0.00472
  9 Cu   -0.01348    0.00811   -0.00454
 10 Cu    0.00183    0.00024   -0.00067
 11 Cu   -0.00548   -0.01104    0.00477
 12 Cu   -0.00424    0.01063   -0.01984
 13 Cu    0.02401    0.00925   -0.02418
 14 Cu    0.00086    0.01307    0.00280
 15 Cu    0.02217    0.01032   -0.00311
 16 Cu    0.01834   -0.00485    0.01061
 17 Cu    0.00776   -0.01362    0.04898
 18 Cu    0.01285   -0.00154   -0.02154
 19 Cu    0.00211   -0.00195   -0.00403
 20 Cu   -0.01522    0.00587   -0.00405
 21 Cu   -0.00661    0.01099   -0.00697
 22 Cu   -0.01526    0.00188    0.02170
 23 Cu    0.00784    0.00812   -0.02271
 24 Cu   -0.00164   -0.01161   -0.01623
 25 Cu    0.02861   -0.04292   -0.03957
 26 Cu    0.00206   -0.00440   -0.01408
 27 Cu    0.00133    0.00338   -0.00442
 28 Cu   -0.00980    0.00315   -0.01220
 29 Cu   -0.00236    0.01134   -0.01530
 30 Cu   -0.01602    0.01427   -0.01305
 31 Cu   -0.00377    0.01192   -0.00604
 32 Cu   -0.00523    0.01298    0.02838
 33 Cu   -0.01573   -0.00558    0.01598
 34 Cu   -0.03272    0.01128   -0.03753
 35 Cu   -0.00419    0.01570    0.02605
 36 Cu    0.00205    0.00019   -0.00550
 37 Cu   -0.00155    0.02800    0.00977
 38 Cu    0.00488   -0.01734   -0.00780
 39 Cu    0.03181   -0.02259    0.01107
 40 Cu    0.01437   -0.00244    0.00537
 41 Cu   -0.01151   -0.00493    0.01346
 42 Cu   -0.00394    0.01008    0.00266
 43 Cu    0.01758   -0.00608    0.00460
 44 Cu    0.02518   -0.01123    0.00496
 45 Cu   -0.00549   -0.01395   -0.02881
 46 Cu    0.02610   -0.02891   -0.03439
 47 Cu   -0.01191   -0.00227   -0.02948
 48 Cu   -0.01845   -0.03670   -0.02217
 49 Cu    0.01046   -0.01533    0.04476
 50 Cu   -0.01043   -0.01023    0.00657
 51 Cu   -0.01892    0.00183   -0.00507
 52 Cu   -0.00148    0.00008   -0.01002
 53 Cu    0.00945    0.00879   -0.00401
 54 Cl   -0.02320   -0.00064   -0.00121
 55 Cl   -0.03872    0.04310    0.03427
 56 Cl   -0.07217    0.00899    0.02564
 57 Cl    0.02298   -0.22183    0.02723
 58 Cl   -0.09568    0.00642   -0.06396
 59 Cl   -0.09630   -0.04953    0.03781
 60 Cl    0.00057   -0.00656    0.04671
 61 Cl    0.00654    0.07344    0.14292
 62 Cl    0.02333    0.18447    0.03329
 63 Cl   -0.04204    0.02615    0.03190
 64 Cl    0.06840    0.01445    0.00483
 65 Cl    0.02132    0.01191    0.03995
 66 Cl   -0.02289   -0.03466   -0.01263
 67 Cl    0.07357   -0.00391   -0.01961
 68 Cl    0.05302    0.01301   -0.09393
 69 Cl    0.01813   -0.02160   -0.05492

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.907481    0.060809    9.940496    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.212973    2.302293    9.946021    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279048    0.053136   10.041521    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.597311    2.341251   10.011460    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.901085    3.076120   12.130185    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.607310    0.828512   12.136768    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510982    3.083826   12.096630    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.190707    0.836175   12.103996    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512600    1.559339   14.271390    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.825520    3.830784   14.245646    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.901054    1.564865   14.282566    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.212671    3.828218   14.260220    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891573    0.023024   16.393028    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.194735    2.298459   16.433796    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270795    0.025900   16.394882    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.572255    2.301067   16.420606    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.877868    3.064103   18.585605    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587443    0.774325   18.511121    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.515064    3.047765   18.579221    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.196369    0.758412   18.543029    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.536036    1.494706   20.667566    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.834491    3.769351   20.757612    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.865811    1.493977   20.623220    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.205468    3.799946   20.732387    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.512522    4.602290    9.911712    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.868462    4.626921   10.074804    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.226051    5.356948   12.124105    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807192    5.364326   12.088330    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.135109    6.099550   14.247771    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516670    6.095897   14.260122    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.513178    4.559216   16.403261    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890239    4.562025   16.398740    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.194341    5.289105   18.524266    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.842412    5.296986   18.542046    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.132931    6.043264   20.694354    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.513722    6.082744   20.561009    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.536989    0.069595   10.063954    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.836993    2.306170    9.983816    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.141393    3.089536   12.122776    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.825746    0.839526   12.116528    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130731    1.561125   14.256938    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.444666    3.829112   14.265629    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509703    0.021511   16.409926    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818121    2.296237   16.407296    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.117712    3.068490   18.577888    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.803381    0.777376   18.537260    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.110577    1.487035   20.585471    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.439991    3.767484   20.818229    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.163011    4.626304   10.025758    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436469    5.352706   12.123468    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749277    6.096694   14.248760    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126237    4.558431   16.392394    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.421515    5.283088   18.553788    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.777064    6.041675   20.598833    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.261493    2.387449   22.640717    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.772942    3.829971    8.138193    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.400995    4.142122   25.968088    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.398566    0.300436    4.538776    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.515005    5.166857    5.589291    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.550282   -0.640860   26.261120    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.841382    5.086676   22.565438    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.997260    0.416526    7.932041    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.485426    5.081589    4.466002    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.738132   -1.176915   22.564783    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.112252    2.081955   22.508965    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.178481    3.754086    8.129614    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.440097    0.795676    8.150673    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.089411    7.107489   25.521718    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.797906    3.545367   27.038319    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.822394    3.663075    4.246747    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:09:04 -4669.317680  -3.03
iter:   2 17:09:59 -4669.403720  -3.36  -2.69
iter:   3 17:12:05 -4669.185208c -3.94  -2.63
iter:   4 17:14:02 -4669.176841c -4.91  -3.11
iter:   5 17:15:08 -4669.175888c -4.72  -3.33
iter:   6 17:16:04 -4669.175147c -4.92  -3.49
iter:   7 17:16:59 -4669.175439c -5.68  -3.74
iter:   8 17:17:45 -4669.174697c -5.36  -3.85
iter:   9 17:18:32 -4669.174466c -5.74  -3.87
iter:  10 17:19:27 -4669.174286c -6.39  -4.19c
iter:  11 17:20:22 -4669.174290c -6.73  -4.41c
iter:  12 17:21:13 -4669.174296c -7.50c -4.46c

Converged after 12 iterations.

Dipole moment: (-21.492805, -35.145058, 0.218296) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +505.855710
Potential:     -536.122103
External:        +0.000000
XC:            -4638.036176
Entropy (-ST):   -0.505312
Local:           -0.619071
--------------------------
Free energy:   -4669.426952
Extrapolated:  -4669.174296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.21958    1.18430
  0   352      1.32782    0.65941
  0   353      1.34679    0.57841
  0   354      1.42977    0.30143

  1   351      0.71672    1.99102
  1   352      0.73531    1.98920
  1   353      1.09490    1.66949
  1   354      1.13851    1.53115


Fermi level: 1.25686

No gap

Forces in eV/Ang:
  0 Cu    0.05168   -0.02103    0.00330
  1 Cu    0.01776    0.00142   -0.01552
  2 Cu   -0.03132   -0.02286    0.02488
  3 Cu    0.01320    0.02357    0.01379
  4 Cu   -0.00289   -0.01185   -0.01867
  5 Cu   -0.00058   -0.02096   -0.01655
  6 Cu    0.00786   -0.00136   -0.00353
  7 Cu   -0.00920   -0.00039    0.01636
  8 Cu    0.00242   -0.00059   -0.00499
  9 Cu   -0.00084   -0.00223    0.00336
 10 Cu   -0.00649    0.00117    0.01276
 11 Cu   -0.01485   -0.00375    0.01199
 12 Cu    0.00690    0.00416   -0.01544
 13 Cu    0.01110    0.00557   -0.01734
 14 Cu   -0.00825    0.01470    0.00849
 15 Cu    0.01747    0.00308   -0.00638
 16 Cu    0.00225   -0.00211    0.01418
 17 Cu    0.00352   -0.00327    0.02798
 18 Cu    0.01162   -0.00747   -0.01092
 19 Cu    0.00653   -0.00285    0.00936
 20 Cu   -0.02355    0.00807   -0.00802
 21 Cu    0.00451    0.00649    0.00788
 22 Cu   -0.02476   -0.00750    0.01018
 23 Cu    0.01324    0.00556   -0.00643
 24 Cu    0.01236   -0.02222   -0.01787
 25 Cu    0.00024   -0.01590   -0.01676
 26 Cu   -0.00184   -0.00829   -0.02618
 27 Cu    0.00712    0.00081   -0.01738
 28 Cu   -0.01039   -0.01075   -0.00702
 29 Cu    0.00408    0.00482    0.01179
 30 Cu   -0.00519    0.00336    0.00416
 31 Cu   -0.01068    0.00451   -0.00101
 32 Cu   -0.00135    0.00568    0.01682
 33 Cu   -0.01403   -0.00520    0.01639
 34 Cu   -0.02419    0.00249   -0.03542
 35 Cu   -0.00073    0.02540    0.01320
 36 Cu    0.02042   -0.01452    0.02148
 37 Cu   -0.01914   -0.00018    0.02030
 38 Cu    0.00638   -0.02172    0.00227
 39 Cu    0.02262   -0.01186    0.00211
 40 Cu    0.01228    0.00418    0.03143
 41 Cu   -0.00156   -0.00375    0.02657
 42 Cu   -0.00899    0.00033   -0.00439
 43 Cu   -0.00181    0.00301   -0.00589
 44 Cu    0.01690   -0.00510   -0.00106
 45 Cu    0.00785   -0.00521   -0.02214
 46 Cu    0.01873   -0.02192   -0.02817
 47 Cu   -0.00979    0.00539   -0.03218
 48 Cu    0.00726   -0.00118    0.00961
 49 Cu    0.00422   -0.02003    0.04673
 50 Cu   -0.00378    0.00491    0.01685
 51 Cu    0.00272    0.01896   -0.00777
 52 Cu    0.00541   -0.01424    0.00679
 53 Cu    0.00792    0.00668   -0.02804
 54 Cl   -0.01269    0.03810    0.03040
 55 Cl   -0.01300    0.03740   -0.00791
 56 Cl   -0.05263    0.01240    0.01561
 57 Cl    0.02306   -0.13557    0.00743
 58 Cl   -0.07999    0.04018   -0.06114
 59 Cl   -0.04853   -0.02632    0.02379
 60 Cl    0.01446   -0.01314    0.03772
 61 Cl   -0.00148    0.07191    0.01782
 62 Cl    0.02600    0.13276    0.02394
 63 Cl   -0.05541    0.00468    0.01179
 64 Cl    0.04098    0.01558    0.02194
 65 Cl   -0.00437    0.01660   -0.00224
 66 Cl   -0.03171   -0.04037   -0.00559
 67 Cl    0.04062   -0.00732   -0.00711
 68 Cl    0.04432    0.01164   -0.08544
 69 Cl    0.01033   -0.00715   -0.05785

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.915030    0.049619    9.915191    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.215389    2.308018    9.919345    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.269851    0.046292   10.059548    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.605048    2.299951   10.021824    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.896536    3.063684   12.133663    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.610199    0.826332   12.143164    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.506928    3.059818   12.104401    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.182687    0.835150   12.101154    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.530629    1.555753   14.288502    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815307    3.841552   14.239856    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.912827    1.567864   14.277874    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.213959    3.819632   14.256099    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.886818    0.034983   16.385844    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.216181    2.308183   16.420958    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.282707    0.032542   16.390664    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.591640    2.311512   16.425493    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893430    3.067811   18.578687    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.598779    0.765605   18.522662    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.527058    3.058473   18.553868    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.190544    0.769771   18.530286    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.552634    1.498574   20.650704    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.821857    3.781249   20.737514    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.873106    1.505053   20.634657    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.197659    3.802671   20.698555    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.499790    4.607201    9.932300    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.876988    4.594085   10.085656    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.226308    5.346221   12.139351    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807055    5.362643   12.087441    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.134864    6.110893   14.249104    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512534    6.105365   14.240375    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.502933    4.577756   16.386705    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891427    4.572988   16.400313    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.188985    5.306529   18.539646    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.838664    5.302799   18.542463    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.126624    6.057094   20.698656    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.517096    6.077278   20.586491    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.545600    0.056024   10.139249    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.846603    2.316622   10.005407    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.138689    3.088644   12.121872    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.839215    0.826006   12.148507    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.139438    1.560006   14.248910    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.430668    3.825783   14.265752    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.512085    0.026586   16.412364    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.848290    2.295839   16.412101    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.136041    3.068564   18.579153    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.793689    0.766449   18.526418    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.120264    1.472460   20.546448    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.428514    3.766570   20.833883    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.156697    4.590723   10.019434    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437131    5.338895   12.133450    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744003    6.077471   14.257022    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.109247    4.553154   16.395529    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.416324    5.296619   18.551833    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.771703    6.039508   20.634794    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.212921    2.332310   22.604478    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.754716    3.882489    8.128840    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.409904    4.193919   25.941840    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.414608    0.244808    4.573404    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.444678    5.185574    5.526073    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.541141   -0.650772   26.292220    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.800208    5.083788   22.588118    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.926810    0.468737    8.070628    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.548076    5.047777    4.483956    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.720979   -1.154805   22.593188    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.149452    2.087621   22.491724    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.201004    3.718987    8.137157    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.424627    0.780288    8.146716    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.069769    7.096148   25.500446    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.791931    3.548606   26.956874    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.866398    3.723713    4.160172    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:22:43 -4672.199597  -1.81
iter:   2 17:23:33 -4674.825342  -2.00  -2.02
iter:   3 17:24:22 -4669.457369  -2.50  -1.92
iter:   4 17:25:28 -4669.199487  -3.52  -2.43
iter:   5 17:26:23 -4669.182114c -3.51  -2.70
iter:   6 17:27:17 -4669.160817c -4.36  -2.79
iter:   7 17:28:17 -4669.150317c -3.92  -2.89
iter:   8 17:29:15 -4669.151067c -4.60  -3.12
iter:   9 17:30:08 -4669.144135c -4.75  -3.21
iter:  10 17:31:01 -4669.140392c -4.37  -3.27
iter:  11 17:31:56 -4669.138166c -5.30  -3.65
iter:  12 17:32:50 -4669.137587c -5.58  -3.70
iter:  13 17:33:45 -4669.137484c -6.07  -3.89
iter:  14 17:34:40 -4669.137621c -6.42  -4.10c
iter:  15 17:35:35 -4669.137463c -6.77  -4.03c
iter:  16 17:36:30 -4669.137462c -7.88c -4.38c

Converged after 16 iterations.

Dipole moment: (-21.284987, -34.124915, 0.052794) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +510.635385
Potential:     -539.959472
External:        +0.000000
XC:            -4638.960282
Entropy (-ST):   -0.505949
Local:           -0.600118
--------------------------
Free energy:   -4669.390436
Extrapolated:  -4669.137462

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.26311    1.19921
  0   352      1.37524    0.65588
  0   353      1.39032    0.59121
  0   354      1.48322    0.28436

  1   351      0.76591    1.99079
  1   352      0.78015    1.98939
  1   353      1.15375    1.63438
  1   354      1.18733    1.52324


Fermi level: 1.30349

No gap

Forces in eV/Ang:
  0 Cu    0.05289   -0.06263    0.06800
  1 Cu    0.03630   -0.04315    0.03766
  2 Cu    0.01080   -0.03550    0.01235
  3 Cu   -0.00787    0.12699    0.00864
  4 Cu    0.01757    0.01469   -0.04230
  5 Cu    0.00835   -0.05823   -0.07375
  6 Cu    0.00693    0.05332   -0.03580
  7 Cu   -0.01644    0.00661    0.10567
  8 Cu   -0.03157    0.00161   -0.05956
  9 Cu    0.04017   -0.03819    0.02278
 10 Cu   -0.03657    0.00637    0.04640
 11 Cu   -0.04493    0.02325    0.02875
 12 Cu    0.05081   -0.02346   -0.01024
 13 Cu   -0.03236   -0.00464    0.01009
 14 Cu   -0.04210    0.02111    0.02033
 15 Cu    0.00581   -0.02435   -0.02593
 16 Cu   -0.05768    0.01341    0.02379
 17 Cu   -0.00518    0.03135   -0.05052
 18 Cu    0.00864   -0.02707    0.01757
 19 Cu    0.03126   -0.00839    0.05682
 20 Cu   -0.06398    0.01671   -0.03527
 21 Cu    0.04616   -0.00542    0.04741
 22 Cu   -0.05392   -0.03849   -0.04046
 23 Cu    0.03804   -0.00622    0.05553
 24 Cu    0.06076   -0.05625   -0.01425
 25 Cu   -0.10896    0.07693    0.07368
 26 Cu   -0.02007   -0.02354   -0.07555
 27 Cu    0.02593   -0.00946   -0.06381
 28 Cu   -0.01529   -0.06255   -0.00228
 29 Cu    0.02845   -0.02398    0.10294
 30 Cu    0.03766   -0.03493    0.06471
 31 Cu   -0.03026   -0.02397    0.01341
 32 Cu    0.01472   -0.02439   -0.02458
 33 Cu   -0.00447   -0.00732    0.01887
 34 Cu    0.01826   -0.03203   -0.04350
 35 Cu    0.00628    0.05668   -0.03880
 36 Cu    0.11966   -0.09024    0.09945
 37 Cu   -0.07924   -0.12217    0.06013
 38 Cu    0.01410   -0.04368    0.03691
 39 Cu   -0.00102    0.02606   -0.02197
 40 Cu    0.01134    0.03080    0.11795
 41 Cu    0.03803   -0.00189    0.06010
 42 Cu   -0.02806   -0.03228   -0.03321
 43 Cu   -0.08106    0.03039   -0.04862
 44 Cu   -0.01748    0.03055   -0.02561
 45 Cu    0.05173    0.03234    0.00268
 46 Cu   -0.00440   -0.00126   -0.00467
 47 Cu   -0.00523    0.03567   -0.05808
 48 Cu    0.11391    0.14204    0.13316
 49 Cu   -0.01437   -0.05697    0.07559
 50 Cu    0.02737    0.05915    0.03603
 51 Cu    0.07950    0.09178   -0.02347
 52 Cu    0.02535   -0.06793    0.07155
 53 Cu   -0.00551   -0.00345   -0.11828
 54 Cl    0.03196    0.14859    0.17131
 55 Cl    0.05329    0.00551   -0.11908
 56 Cl   -0.02164    0.00372    0.01486
 57 Cl    0.00075    0.13787   -0.01704
 58 Cl   -0.02944    0.03454   -0.05964
 59 Cl    0.09077    0.05659   -0.04654
 60 Cl    0.05537   -0.02110   -0.00582
 61 Cl   -0.09491    0.10169   -0.40606
 62 Cl    0.02371   -0.11365    0.01639
 63 Cl   -0.08481   -0.07101   -0.06273
 64 Cl   -0.03204    0.00085    0.06725
 65 Cl   -0.06944    0.02950   -0.14962
 66 Cl   -0.06722   -0.04594    0.00078
 67 Cl   -0.09691   -0.06926    0.05476
 68 Cl    0.01293   -0.00518   -0.05873
 69 Cl   -0.01410   -0.00809    0.00475

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.909460    0.057876    9.933862    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.213607    2.303794    9.939027    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276637    0.051342   10.046247    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.599339    2.330424   10.014177    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899892    3.072860   12.131097    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.608068    0.827941   12.138445    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509919    3.077532   12.098667    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.188605    0.835906   12.103251    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517326    1.558399   14.275876    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822843    3.833607   14.244128    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.904140    1.565651   14.281336    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.213009    3.825967   14.259140    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890326    0.026159   16.391145    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200358    2.301008   16.430430    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273918    0.027642   16.393776    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.577337    2.303805   16.421887    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.881947    3.065075   18.583791    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.590415    0.772039   18.514147    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.518208    3.050572   18.572574    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.194842    0.761390   18.539688    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.540387    1.495720   20.663145    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.831179    3.772471   20.752343    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.867724    1.496881   20.626219    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.203421    3.800661   20.723517    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.509184    4.603577    9.917109    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870697    4.618313   10.077649    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.226118    5.354136   12.128102    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807156    5.363884   12.088097    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.135045    6.102523   14.248120    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515585    6.098379   14.254945    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510492    4.564077   16.398921    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890550    4.564899   16.399152    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.192937    5.293673   18.528298    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.841429    5.298510   18.542155    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.131278    6.046889   20.695482    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.514606    6.081311   20.567690    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.539247    0.066037   10.083694    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.839512    2.308910    9.989477    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.140684    3.089302   12.122539    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.829277    0.835982   12.124911    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.133013    1.560832   14.254833    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440997    3.828239   14.265662    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510328    0.022842   16.410565    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.826030    2.296133   16.408556    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.122517    3.068509   18.578220    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.800840    0.774512   18.534418    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.113117    1.483214   20.575241    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436982    3.767244   20.822333    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.161356    4.616976   10.024100    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436642    5.349085   12.126085    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.747894    6.091654   14.250926    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121783    4.557048   16.393216    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.420154    5.286635   18.553275    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.775659    6.041107   20.608261    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.248759    2.372994   22.631216    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.768164    3.843739    8.135741    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.403331    4.155701   25.961207    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.402771    0.285853    4.547854    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.496568    5.171764    5.572717    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.547885   -0.643458   26.269273    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.830588    5.085919   22.571384    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.978791    0.430214    7.968374    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.501851    5.072725    4.470709    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.733635   -1.171119   22.572230    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.122005    2.083440   22.504445    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.184385    3.744885    8.131591    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.436042    0.791641    8.149635    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.084262    7.104516   25.516141    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.796339    3.546216   27.016967    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.833930    3.678972    4.224050    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:37:52 -4670.426256  -2.06
iter:   2 17:38:33 -4671.317623  -2.38  -2.21
iter:   3 17:39:16 -4669.296922  -2.95  -2.14
iter:   4 17:39:58 -4669.231855  -4.14  -2.62
iter:   5 17:40:46 -4669.198179c -3.46  -2.75
iter:   6 17:41:40 -4669.187125c -4.47  -3.01
iter:   7 17:42:34 -4669.193761c -3.91  -3.09
iter:   8 17:43:28 -4669.189673c -5.14  -3.37
iter:   9 17:44:24 -4669.183841c -5.14  -3.39
iter:  10 17:45:19 -4669.181338c -5.01  -3.55
iter:  11 17:46:14 -4669.180099c -5.09  -3.56
iter:  12 17:47:10 -4669.180033c -5.90  -3.84
iter:  13 17:48:04 -4669.179913c -6.35  -4.05c
iter:  14 17:48:59 -4669.179937c -6.40  -4.14c
iter:  15 17:49:53 -4669.179892c -6.54  -4.25c
iter:  16 17:50:48 -4669.179882c -7.38  -4.49c
iter:  17 17:51:43 -4669.179882c -7.95c -4.60c

Converged after 17 iterations.

Dipole moment: (-21.526681, -34.970455, 0.173792) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.916655
Potential:     -536.968765
External:        +0.000000
XC:            -4638.255574
Entropy (-ST):   -0.505443
Local:           -0.619476
--------------------------
Free energy:   -4669.432604
Extrapolated:  -4669.179882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.23142    1.18844
  0   352      1.34084    0.65795
  0   353      1.35873    0.58154
  0   354      1.44421    0.29697

  1   351      0.73052    1.99092
  1   352      0.74665    1.98934
  1   353      1.11108    1.65976
  1   354      1.15141    1.53045


Fermi level: 1.26956

No gap

Forces in eV/Ang:
  0 Cu    0.05783   -0.03075    0.01712
  1 Cu    0.02414   -0.01677   -0.00418
  2 Cu   -0.02215   -0.02745    0.02162
  3 Cu    0.00782    0.05065    0.01405
  4 Cu    0.00391   -0.00777   -0.02546
  5 Cu    0.00417   -0.03108   -0.03123
  6 Cu    0.00729    0.01236   -0.01260
  7 Cu   -0.00818    0.00028    0.03894
  8 Cu   -0.00707    0.00063   -0.02094
  9 Cu    0.00965   -0.01235    0.00748
 10 Cu   -0.01391    0.00293    0.01800
 11 Cu   -0.02228    0.00310    0.01557
 12 Cu    0.01739   -0.00307   -0.01668
 13 Cu    0.00037    0.00339   -0.01350
 14 Cu   -0.01697    0.01561    0.00941
 15 Cu    0.01467   -0.00386   -0.01356
 16 Cu   -0.01284    0.00239    0.01687
 17 Cu    0.00069    0.00684    0.00772
 18 Cu    0.01067   -0.01236   -0.00443
 19 Cu    0.01335   -0.00402    0.01979
 20 Cu   -0.03500    0.01198   -0.01600
 21 Cu    0.01584    0.00384    0.01886
 22 Cu   -0.03203   -0.01495   -0.00356
 23 Cu    0.01977    0.00013    0.00636
 24 Cu    0.02578   -0.03165   -0.01778
 25 Cu   -0.02980    0.00972    0.00769
 26 Cu   -0.00715   -0.01340   -0.03801
 27 Cu    0.01301   -0.00238   -0.02977
 28 Cu   -0.01218   -0.02489   -0.00749
 29 Cu    0.01035   -0.00282    0.03291
 30 Cu    0.00590   -0.00552    0.01659
 31 Cu   -0.01535   -0.00213   -0.00092
 32 Cu    0.00277   -0.00233    0.00499
 33 Cu   -0.01159   -0.00539    0.01604
 34 Cu   -0.01303   -0.00597   -0.03821
 35 Cu    0.00237    0.03375   -0.00149
 36 Cu    0.04325   -0.03295    0.04695
 37 Cu   -0.03603   -0.03523    0.02967
 38 Cu    0.00715   -0.02800    0.01044
 39 Cu    0.01327   -0.00318   -0.00326
 40 Cu    0.01218    0.01141    0.05249
 41 Cu    0.00860   -0.00329    0.03287
 42 Cu   -0.01240   -0.00782   -0.01393
 43 Cu   -0.02211    0.01219   -0.02113
 44 Cu    0.00729    0.00328   -0.00919
 45 Cu    0.01956    0.00367   -0.01591
 46 Cu    0.01298   -0.01557   -0.02428
 47 Cu   -0.00993    0.01221   -0.03773
 48 Cu    0.03624    0.03669    0.03975
 49 Cu   -0.00193   -0.02615    0.05223
 50 Cu    0.00543    0.01920    0.02200
 51 Cu    0.02342    0.03765   -0.01506
 52 Cu    0.01115   -0.02704    0.02226
 53 Cu    0.00368    0.00483   -0.05398
 54 Cl    0.00194    0.07700    0.07820
 55 Cl    0.00360    0.03900   -0.03108
 56 Cl   -0.03797    0.00968    0.00944
 57 Cl    0.02019   -0.06829    0.00450
 58 Cl   -0.06055    0.05538   -0.04454
 59 Cl   -0.00574   -0.00183    0.01098
 60 Cl    0.02891   -0.01692    0.03128
 61 Cl   -0.01740    0.07407   -0.10214
 62 Cl    0.02456    0.04987    0.03057
 63 Cl   -0.06445   -0.01679   -0.00532
 64 Cl    0.02079    0.01324    0.03966
 65 Cl   -0.02082    0.02080   -0.03496
 66 Cl   -0.04945   -0.04081   -0.00180
 67 Cl   -0.00141   -0.02874    0.02400
 68 Cl    0.04252    0.01240   -0.07428
 69 Cl   -0.00138   -0.02641   -0.05081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.917996    0.053020    9.922922    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.218241    2.300809    9.928847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.273041    0.045775   10.047741    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.602039    2.327389   10.011912    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.902000    3.067704   12.126350    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.610164    0.822324   12.132684    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.511201    3.073234   12.096134    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.186044    0.834099   12.106169    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518856    1.557273   14.277485    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823451    3.833266   14.243359    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.903493    1.565942   14.282029    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.211866    3.823985   14.259197    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890815    0.027954   16.389001    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202679    2.301693   16.428723    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273633    0.030914   16.397115    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581111    2.305101   16.423766    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.885008    3.064776   18.589660    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591705    0.771618   18.517860    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.523101    3.050327   18.567057    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.195179    0.760969   18.540345    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.534079    1.497134   20.658744    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.827101    3.775055   20.747202    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.861603    1.497635   20.631004    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.205776    3.804121   20.718071    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.509966    4.599355    9.916713    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.868531    4.612342   10.077993    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.224944    5.350339   12.126454    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.809090    5.361841   12.083372    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.134278    6.101508   14.249082    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516308    6.099518   14.255303    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509355    4.566311   16.397034    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890275    4.564826   16.402080    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.193186    5.295189   18.531087    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.839063    5.298147   18.540755    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.122450    6.047604   20.686804    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511066    6.082425   20.573034    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.544556    0.059638   10.096209    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.839191    2.304896    9.992059    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.143586    3.084826   12.122028    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.835329    0.833588   12.131347    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.135842    1.561615   14.260143    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.441657    3.826598   14.269737    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510671    0.022999   16.414562    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.828535    2.299178   16.409541    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.130470    3.068297   18.583174    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802535    0.774217   18.534994    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.109541    1.482656   20.578636    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.434566    3.769274   20.835898    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.164189    4.614609   10.024870    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438684    5.342271   12.135732    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749016    6.090786   14.257814    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123348    4.560343   16.393802    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.422012    5.282450   18.559265    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.772801    6.042972   20.608823    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.259321    2.382030   22.634238    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.763123    3.859560    8.127940    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.399714    4.152542   25.981339    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.411174    0.274983    4.526500    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.468020    5.187924    5.531612    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.547093   -0.642990   26.286061    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.833702    5.090761   22.580635    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.968317    0.456141    7.975801    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.514499    5.068309    4.449607    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.706378   -1.174298   22.568750    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.133615    2.091897   22.504831    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.182256    3.743612    8.127136    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.418949    0.777552    8.145714    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.086749    7.094690   25.541074    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.794336    3.547300   27.033208    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.851150    3.699878    4.178268    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:53:06 -4669.387287  -2.86
iter:   2 17:53:58 -4669.537020  -3.19  -2.62
iter:   3 17:54:53 -4669.201571c -3.85  -2.54
iter:   4 17:55:48 -4669.195558c -4.56  -3.13
iter:   5 17:56:42 -4669.194633c -4.79  -3.37
iter:   6 17:57:37 -4669.193272c -5.28  -3.50
iter:   7 17:58:31 -4669.194195c -4.99  -3.62
iter:   8 17:59:27 -4669.192754c -5.24  -3.82
iter:   9 18:00:20 -4669.192761c -5.95  -4.02c
iter:  10 18:01:15 -4669.192746c -6.90  -4.17c
iter:  11 18:02:09 -4669.192782c -6.66  -4.11c
iter:  12 18:03:03 -4669.192712c -6.47  -4.26c
iter:  13 18:03:58 -4669.192677c -6.73  -4.40c
iter:  14 18:04:52 -4669.192670c -7.45c -4.56c

Converged after 14 iterations.

Dipole moment: (-21.320399, -34.332413, 0.162773) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.460891
Potential:     -536.596970
External:        +0.000000
XC:            -4638.178943
Entropy (-ST):   -0.505559
Local:           -0.624869
--------------------------
Free energy:   -4669.445449
Extrapolated:  -4669.192670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.23172    1.18492
  0   352      1.34164    0.65257
  0   353      1.36004    0.57438
  0   354      1.44220    0.30101

  1   351      0.72890    1.99103
  1   352      0.74561    1.98941
  1   353      1.11175    1.65667
  1   354      1.15058    1.53189


Fermi level: 1.26914

No gap

Forces in eV/Ang:
  0 Cu    0.02574   -0.01405    0.01357
  1 Cu    0.00946   -0.01784   -0.01219
  2 Cu    0.00838   -0.02160    0.01726
  3 Cu   -0.00067    0.02486   -0.00478
  4 Cu    0.00135   -0.00149   -0.00917
  5 Cu    0.00006   -0.02191   -0.01430
  6 Cu    0.00307    0.01846   -0.00365
  7 Cu    0.01246   -0.00456    0.02491
  8 Cu   -0.00983   -0.00074   -0.02519
  9 Cu    0.00765   -0.01069    0.00202
 10 Cu   -0.01032    0.00047    0.00719
 11 Cu   -0.01676    0.00934    0.00500
 12 Cu    0.01480   -0.00352   -0.00215
 13 Cu   -0.00600    0.00168   -0.00167
 14 Cu   -0.00847    0.00542    0.00676
 15 Cu    0.00780   -0.00498   -0.00237
 16 Cu   -0.01031   -0.00196    0.00167
 17 Cu    0.00190    0.00763    0.00068
 18 Cu    0.00009   -0.01037    0.00568
 19 Cu    0.00527   -0.00086    0.01049
 20 Cu   -0.01900    0.01098   -0.01222
 21 Cu    0.01644    0.00012    0.03549
 22 Cu   -0.00822   -0.00352    0.01628
 23 Cu    0.00287   -0.00759    0.02534
 24 Cu    0.02388   -0.02411   -0.02673
 25 Cu   -0.01507    0.00768    0.00908
 26 Cu    0.00102   -0.01611   -0.01886
 27 Cu    0.00534   -0.00728   -0.01319
 28 Cu   -0.00609   -0.01968   -0.00697
 29 Cu    0.00306   -0.01117    0.01731
 30 Cu    0.00860   -0.00485    0.01841
 31 Cu   -0.00692    0.00008    0.00346
 32 Cu    0.00828   -0.00851   -0.00489
 33 Cu   -0.00632   -0.00403    0.01289
 34 Cu    0.00098   -0.00265   -0.01543
 35 Cu    0.00316    0.02146    0.01155
 36 Cu    0.00671   -0.01598   -0.02364
 37 Cu   -0.01534   -0.02174    0.01168
 38 Cu    0.00617   -0.02374    0.01907
 39 Cu   -0.00353   -0.00740   -0.00048
 40 Cu    0.01185    0.00491    0.02997
 41 Cu    0.01200   -0.00399    0.01773
 42 Cu   -0.01109   -0.00509   -0.02025
 43 Cu   -0.01920    0.00799   -0.02184
 44 Cu   -0.01769    0.00449   -0.02020
 45 Cu    0.01452    0.00962   -0.01013
 46 Cu    0.00759   -0.00082   -0.00153
 47 Cu   -0.00236    0.00768   -0.04586
 48 Cu    0.02216    0.01324    0.02478
 49 Cu   -0.00075   -0.01363    0.02470
 50 Cu    0.00771    0.01845    0.00549
 51 Cu    0.01702    0.02438   -0.00718
 52 Cu    0.00335   -0.01106    0.00276
 53 Cu   -0.01237   -0.00344   -0.01574
 54 Cl    0.00136    0.04610    0.06245
 55 Cl    0.00063    0.02549   -0.02764
 56 Cl    0.02356    0.03155   -0.02861
 57 Cl    0.01161    0.02180    0.00469
 58 Cl   -0.03033   -0.01829   -0.08547
 59 Cl   -0.07483   -0.04023    0.04034
 60 Cl    0.02379   -0.00097   -0.00284
 61 Cl   -0.03328    0.06816   -0.01961
 62 Cl    0.02050   -0.02224    0.02781
 63 Cl   -0.01879    0.00203   -0.01456
 64 Cl   -0.01265    0.00279    0.02741
 65 Cl   -0.00688    0.02671   -0.00292
 66 Cl   -0.01605   -0.02464    0.00455
 67 Cl    0.07073    0.01625   -0.01111
 68 Cl   -0.00963   -0.00918   -0.03262
 69 Cl   -0.01617    0.02884    0.02744

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.926041    0.047592    9.916690    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.222527    2.296970    9.919402    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.272529    0.038493   10.052570    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.603827    2.325519   10.008753    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.903394    3.063411   12.122569    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.611358    0.816131   12.128026    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512741    3.072043   12.094829    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.186126    0.832450   12.110578    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518579    1.556687   14.276044    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824688    3.831895   14.242842    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.902007    1.565926   14.282986    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.209155    3.823622   14.259925    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.892207    0.029208   16.387127    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203868    2.303140   16.426821    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273198    0.033556   16.399460    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585038    2.306017   16.425516    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.886980    3.063812   18.592415    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594093    0.772062   18.520691    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.526713    3.048945   18.562067    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.196046    0.760177   18.540818    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.527979    1.500283   20.653634    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.826573    3.776143   20.748253    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.858472    1.497960   20.638171    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.207109    3.805988   20.715366    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.512828    4.593359    9.912902    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867444    4.606687   10.079223    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.224443    5.344485   12.125160    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.810887    5.359806   12.078967    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.132577    6.098970   14.248457    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516575    6.098800   14.255868    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509309    4.568336   16.397257    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889367    4.566415   16.404339    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.194650    5.295709   18.533491    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.837205    5.297219   18.541967    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.116787    6.047565   20.679631    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.508882    6.084459   20.579790    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.548917    0.052305   10.103141    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.838174    2.300445    9.995570    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.146509    3.078624   12.123763    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.838927    0.829834   12.138014    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.139338    1.562515   14.266358    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.443072    3.824332   14.274758    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508841    0.022926   16.414324    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.828834    2.301106   16.407315    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.133396    3.068970   18.583156    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.805506    0.774325   18.533554    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.107804    1.483229   20.581301    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.433187    3.770859   20.838452    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.168007    4.611586   10.028345    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440717    5.334894   12.145673    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749831    6.092188   14.263163    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125086    4.564705   16.393711    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.424452    5.279132   18.563081    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.768751    6.043893   20.611470    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.261017    2.392131   22.639689    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.759804    3.874330    8.118821    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.400643    4.157314   25.984724    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.415900    0.269124    4.520548    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.443628    5.202262    5.498316    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.544609   -0.646080   26.296917    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.835790    5.095075   22.586650    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.954407    0.482333    7.983183    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.524894    5.065146    4.446112    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.685686   -1.172192   22.566432    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.138792    2.100062   22.507938    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.183193    3.744927    8.126028    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.409142    0.764973    8.144121    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.090080    7.083601   25.553176    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.792207    3.547386   27.026841    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.863214    3.718051    4.153462    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:06:16 -4669.255690  -3.10
iter:   2 18:07:11 -4669.283732  -3.74  -2.87
iter:   3 18:08:06 -4669.205745c -4.40  -2.83
iter:   4 18:09:00 -4669.202719c -5.15  -3.24
iter:   5 18:09:54 -4669.202321c -4.70  -3.41
iter:   6 18:10:49 -4669.201812c -4.85  -3.62
iter:   7 18:11:43 -4669.201809c -6.02  -3.88
iter:   8 18:12:32 -4669.201097c -5.34  -3.96
iter:   9 18:13:25 -4669.201070c -6.83  -4.23c
iter:  10 18:14:34 -4669.201037c -6.61  -4.33c
iter:  11 18:15:25 -4669.201039c -6.97  -4.41c
iter:  12 18:16:19 -4669.201036c -6.97  -4.53c
iter:  13 18:17:13 -4669.201039c -7.84c -4.75c

Converged after 13 iterations.

Dipole moment: (-21.033516, -33.545696, 0.142117) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.048190
Potential:     -536.258210
External:        +0.000000
XC:            -4638.109263
Entropy (-ST):   -0.505860
Local:           -0.628825
--------------------------
Free energy:   -4669.453968
Extrapolated:  -4669.201039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.23519    1.17846
  0   352      1.34446    0.64952
  0   353      1.36334    0.56962
  0   354      1.44344    0.30330

  1   351      0.72957    1.99116
  1   352      0.74758    1.98942
  1   353      1.11489    1.65379
  1   354      1.15340    1.52941


Fermi level: 1.27126

No gap

Forces in eV/Ang:
  0 Cu   -0.00245    0.00147    0.01240
  1 Cu   -0.00487   -0.01354   -0.01259
  2 Cu    0.02841   -0.00499   -0.00070
  3 Cu   -0.00606   -0.00741   -0.01320
  4 Cu    0.00578   -0.01205    0.00216
  5 Cu    0.00638   -0.01191    0.00510
  6 Cu   -0.00205    0.01169   -0.00179
  7 Cu    0.01972   -0.00822   -0.00131
  8 Cu   -0.00859    0.00376   -0.01848
  9 Cu   -0.00409   -0.00562   -0.00192
 10 Cu   -0.00164   -0.00673   -0.00678
 11 Cu    0.00150    0.00935   -0.00285
 12 Cu    0.00342   -0.00478    0.01579
 13 Cu   -0.00612   -0.00027    0.01001
 14 Cu    0.00251   -0.00342    0.01112
 15 Cu   -0.00669   -0.00520    0.01224
 16 Cu   -0.00452   -0.00688   -0.00009
 17 Cu   -0.00022    0.00547    0.00358
 18 Cu   -0.00885   -0.00321    0.02072
 19 Cu   -0.00118    0.00324    0.00226
 20 Cu   -0.00071    0.00352   -0.00234
 21 Cu    0.00732   -0.00617    0.03680
 22 Cu    0.00407    0.00577    0.01296
 23 Cu   -0.00382   -0.00957    0.03146
 24 Cu    0.01647   -0.01335   -0.02728
 25 Cu    0.00649   -0.00036   -0.00446
 26 Cu    0.01252   -0.00992    0.00133
 27 Cu   -0.00296   -0.01197    0.00335
 28 Cu   -0.00219   -0.01003   -0.00365
 29 Cu   -0.00174   -0.01651    0.00357
 30 Cu    0.00871   -0.00554    0.01424
 31 Cu    0.00884   -0.00085    0.01372
 32 Cu    0.00739   -0.00850   -0.00236
 33 Cu   -0.00235    0.00051    0.00654
 34 Cu    0.01024    0.00650    0.00248
 35 Cu   -0.00363    0.01424   -0.00075
 36 Cu   -0.01257   -0.00136   -0.04923
 37 Cu    0.00880   -0.01699    0.00171
 38 Cu   -0.00041   -0.01789    0.01998
 39 Cu   -0.01245   -0.00560   -0.00938
 40 Cu    0.00312   -0.00714    0.00370
 41 Cu    0.01032    0.00106    0.00173
 42 Cu    0.00011    0.00645   -0.00864
 43 Cu   -0.01286    0.00759   -0.01204
 44 Cu   -0.02660   -0.00276   -0.01684
 45 Cu    0.00441    0.00845    0.00321
 46 Cu   -0.00096    0.01305    0.02217
 47 Cu    0.00196    0.00082   -0.04517
 48 Cu    0.00840   -0.00512    0.01603
 49 Cu   -0.00199    0.00568   -0.01181
 50 Cu    0.01194    0.01072   -0.00557
 51 Cu    0.00307    0.00263    0.00610
 52 Cu   -0.00401    0.00589   -0.01351
 53 Cu   -0.00725    0.00399   -0.00703
 54 Cl   -0.00744    0.01527    0.01523
 55 Cl   -0.00692    0.02527   -0.00365
 56 Cl    0.04422    0.03705   -0.04273
 57 Cl    0.00847    0.06385    0.00136
 58 Cl   -0.01959    0.00807   -0.05662
 59 Cl   -0.07615   -0.03972    0.03722
 60 Cl    0.01598    0.00064   -0.02258
 61 Cl   -0.02316    0.04952    0.02672
 62 Cl    0.02056   -0.06566    0.02515
 63 Cl    0.01139    0.01904   -0.02186
 64 Cl   -0.02018   -0.00302    0.00545
 65 Cl    0.00126    0.02389    0.02099
 66 Cl   -0.01153   -0.00919    0.02540
 67 Cl    0.07263    0.02177   -0.01630
 68 Cl   -0.03537   -0.02051   -0.01619
 69 Cl   -0.01996    0.00004    0.00592

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.933258    0.041336    9.913786    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.226491    2.292069    9.909708    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.275716    0.030762   10.059333    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.605360    2.320473   10.006070    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.905431    3.056556   12.120566    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.614124    0.808762   12.126055    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513979    3.071098   12.094446    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.188728    0.829779   12.114583    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518441    1.556338   14.273297    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824416    3.830020   14.241972    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.901765    1.564290   14.283736    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207192    3.823396   14.260821    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893164    0.029579   16.387973    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205136    2.305110   16.426052    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273938    0.035052   16.402525    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.588475    2.306244   16.429592    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.887414    3.062783   18.594604    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.596497    0.772804   18.525124    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.527823    3.048164   18.559782    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.195425    0.761027   18.541742    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.523782    1.504196   20.647293    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.826030    3.777074   20.754969    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.857256    1.499513   20.647753    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.206721    3.806529   20.716509    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.517294    4.586285    9.907587    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.869103    4.598798   10.080423    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.226146    5.336692   12.125769    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.812307    5.356512   12.075450    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130435    6.095364   14.247234    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516728    6.095756   14.256281    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509995    4.569693   16.398913    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889450    4.568685   16.407970    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196281    5.296020   18.536989    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.834141    5.297017   18.546323    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.113481    6.049301   20.675705    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.506513    6.087584   20.588546    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.553237    0.043589   10.108262    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.839269    2.294112   10.001875    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.148619    3.070241   12.128469    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.841416    0.824505   12.144891    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.143614    1.561555   14.272699    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.444565    3.821468   14.280338    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506403    0.023950   16.412215    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.828586    2.302946   16.403098    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.130892    3.069222   18.579897    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807682    0.774545   18.531128    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.106775    1.484769   20.582862    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.430563    3.772557   20.831331    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.173154    4.606518   10.035302    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442509    5.327837   12.153786    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751842    6.093236   14.267854    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125171    4.568156   16.394534    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.424543    5.278460   18.563719    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.764631    6.045439   20.612627    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.253996    2.402478   22.643143    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.757633    3.892674    8.110258    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.402808    4.170579   25.976280    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.420113    0.264449    4.522481    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.414395    5.223153    5.460300    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.542679   -0.650994   26.302010    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.835404    5.097496   22.592605    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.935828    0.515048    7.993632    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.536955    5.059688    4.451456    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.672120   -1.159076   22.564735    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.143142    2.106954   22.512464    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.187818    3.747193    8.129131    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.401464    0.752465    8.146760    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.095861    7.069068   25.552589    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.787850    3.543500   27.002312    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.875711    3.737425    4.129055    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:18:38 -4669.228483  -3.03
iter:   2 18:19:33 -4669.220808  -4.15  -3.02
iter:   3 18:20:27 -4669.216707c -4.83  -3.11
iter:   4 18:21:22 -4669.212414c -5.06  -3.17
iter:   5 18:22:14 -4669.210597c -4.62  -3.30
iter:   6 18:23:08 -4669.209289c -5.02  -3.52
iter:   7 18:24:00 -4669.209753c -5.63  -3.81
iter:   8 18:24:50 -4669.208808c -5.46  -3.88
iter:   9 18:26:00 -4669.208902c -5.83  -4.11c
iter:  10 18:27:24 -4669.208766c -6.50  -4.19c
iter:  11 18:28:21 -4669.208732c -7.34  -4.29c
iter:  12 18:29:18 -4669.208736c -6.69  -4.44c
iter:  13 18:30:18 -4669.208744c -7.59c -4.72c

Converged after 13 iterations.

Dipole moment: (-20.625310, -32.458569, 0.114949) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +505.507755
Potential:     -535.827834
External:        +0.000000
XC:            -4638.003173
Entropy (-ST):   -0.506357
Local:           -0.632313
--------------------------
Free energy:   -4669.461923
Extrapolated:  -4669.208744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.24026    1.17369
  0   352      1.34859    0.64936
  0   353      1.36781    0.56806
  0   354      1.44705    0.30453

  1   351      0.73225    1.99128
  1   352      0.75248    1.98934
  1   353      1.12133    1.64700
  1   354      1.15885    1.52450


Fermi level: 1.27535

No gap

Forces in eV/Ang:
  0 Cu   -0.01735    0.01052    0.01422
  1 Cu   -0.01525   -0.00749   -0.01137
  2 Cu    0.02405   -0.00110   -0.00878
  3 Cu   -0.00469   -0.01925   -0.00793
  4 Cu    0.00330   -0.01107    0.00444
  5 Cu    0.00895   -0.00020    0.01901
  6 Cu   -0.00651   -0.00051   -0.00901
  7 Cu    0.01750   -0.01318   -0.02550
  8 Cu   -0.00979    0.00261   -0.00345
  9 Cu   -0.00243   -0.00070    0.00287
 10 Cu    0.00338   -0.00934   -0.00558
 11 Cu    0.00814    0.00347    0.00052
 12 Cu   -0.00254   -0.00299    0.01948
 13 Cu   -0.01146   -0.00480    0.01208
 14 Cu    0.00758   -0.00833    0.01152
 15 Cu   -0.01594   -0.00041    0.01080
 16 Cu   -0.00190   -0.00529    0.00165
 17 Cu   -0.00460    0.00421    0.00850
 18 Cu   -0.01328    0.00499    0.02906
 19 Cu   -0.00328    0.00067   -0.00632
 20 Cu    0.01024   -0.00522    0.01878
 21 Cu    0.00276   -0.00956    0.03063
 22 Cu    0.00564    0.00958    0.00251
 23 Cu   -0.00840   -0.00158    0.03329
 24 Cu    0.00686   -0.00560   -0.02476
 25 Cu    0.01692   -0.00196   -0.00344
 26 Cu    0.00815   -0.00024    0.00855
 27 Cu   -0.00286   -0.01554    0.01847
 28 Cu    0.00680   -0.00259    0.00773
 29 Cu   -0.00006   -0.01312    0.00456
 30 Cu    0.00632   -0.00605    0.00844
 31 Cu    0.01284   -0.00596    0.01226
 32 Cu    0.00072   -0.00849    0.00288
 33 Cu    0.00719    0.00284    0.00049
 34 Cu    0.01210    0.00939    0.01473
 35 Cu   -0.00719    0.00823   -0.01550
 36 Cu   -0.01736    0.00798   -0.06518
 37 Cu    0.02360   -0.01220   -0.01089
 38 Cu    0.00429   -0.00685    0.01573
 39 Cu   -0.01120   -0.00663   -0.02140
 40 Cu   -0.00425   -0.01279   -0.01398
 41 Cu    0.00950    0.00809   -0.00814
 42 Cu    0.00953    0.01046    0.00172
 43 Cu   -0.00807    0.00408    0.00049
 44 Cu   -0.02088   -0.00302   -0.00336
 45 Cu   -0.00588    0.00620    0.01089
 46 Cu   -0.00648    0.02261    0.03832
 47 Cu    0.00712    0.00242   -0.03176
 48 Cu    0.00178   -0.01867    0.00899
 49 Cu    0.00511    0.01080   -0.03393
 50 Cu    0.00468   -0.00266   -0.01046
 51 Cu    0.00018   -0.01259    0.00796
 52 Cu   -0.00821    0.01285   -0.02224
 53 Cu    0.00255    0.00627   -0.00299
 54 Cl   -0.00229    0.00204   -0.02117
 55 Cl   -0.00908    0.02006    0.00805
 56 Cl    0.00932    0.02272   -0.02335
 57 Cl    0.01226    0.04650   -0.00135
 58 Cl   -0.01499    0.02866   -0.03978
 59 Cl   -0.02043   -0.00754    0.01009
 60 Cl    0.00788    0.00472   -0.02345
 61 Cl   -0.00245    0.02167    0.05504
 62 Cl    0.01562   -0.03714    0.02942
 63 Cl    0.02619    0.00946   -0.02802
 64 Cl   -0.02472   -0.00714   -0.00953
 65 Cl    0.00520    0.01075    0.03025
 66 Cl   -0.00800    0.00529    0.02205
 67 Cl    0.02046   -0.00676    0.00470
 68 Cl   -0.01544   -0.01587   -0.04058
 69 Cl   -0.02034   -0.01369   -0.00573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.960851    0.017413    9.902683    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.241645    2.273331    9.872641    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.287901    0.001200   10.085187    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.611223    2.301182    9.995813    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.913221    3.030346   12.112911    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.624702    0.780588   12.118516    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.518712    3.067485   12.092982    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.198676    0.819566   12.129898    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517913    1.555003   14.262795    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823374    3.822853   14.238648    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.900842    1.558037   14.286605    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.199683    3.822529   14.264246    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896822    0.030999   16.391208    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.209984    2.312644   16.423112    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276767    0.040772   16.414244    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.601615    2.307113   16.445176    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889070    3.058847   18.602976    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.605687    0.775640   18.542070    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.532068    3.045175   18.551044    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.193052    0.764280   18.545276    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.507738    1.519159   20.623051    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.823952    3.780635   20.780647    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.852608    1.505451   20.684388    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.205235    3.808598   20.720881    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.534368    4.559237    9.887265    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.875445    4.568633   10.085007    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.232658    5.306896   12.128093    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.817735    5.343919   12.062000    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122245    6.081578   14.242560    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517314    6.084117   14.257859    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.512620    4.574878   16.405248    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889766    4.577365   16.421852    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202516    5.297209   18.550362    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.822423    5.296246   18.562976    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.100840    6.055939   20.660696    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.497456    6.099533   20.622023    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.569754    0.010268   10.127838    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.843457    2.269895   10.025979    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.156686    3.038193   12.146459    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.850930    0.804132   12.171185    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.159965    1.557885   14.296940    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.450272    3.810518   14.301672    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.497083    0.027863   16.404151    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.827636    2.309980   16.386975    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.121318    3.070187   18.567440    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.816000    0.775390   18.521849    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.102840    1.490661   20.588830    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.420533    3.779048   20.804108    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.192833    4.587139   10.061904    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.449360    5.300855   12.184802    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.759531    6.097240   14.285792    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125495    4.581352   16.397681    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.424891    5.275894   18.566159    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.748878    6.051349   20.617048    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.227155    2.442041   22.656349    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.749336    3.962812    8.077518    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.411088    4.221295   25.943993    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.436222    0.246574    4.529870    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.302623    5.303030    5.314950    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.535302   -0.669781   26.321482    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.833927    5.106753   22.615373    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.864793    0.640129    8.033580    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.583066    5.038819    4.471889    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.620255   -1.108927   22.558246    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.159770    2.133302   22.529768    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.205498    3.755860    8.140997    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.372105    0.704643    8.156850    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.117967    7.013503   25.550346    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.771191    3.528644   26.908525    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.923492    3.811499    4.035735    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:32:19 -4669.491474  -1.85
iter:   2 18:33:57 -4669.274163  -2.99  -2.43
iter:   3 18:34:58 -4669.283010c -3.80  -2.60
iter:   4 18:35:52 -4669.305239c -3.67  -2.61
iter:   5 18:36:46 -4669.202563c -3.38  -2.61
iter:   6 18:37:40 -4669.181053c -3.97  -2.94
iter:   7 18:38:34 -4669.189989c -4.12  -3.14
iter:   8 18:39:27 -4669.179342c -4.88  -3.28
iter:   9 18:40:39 -4669.176121c -4.53  -3.41
iter:  10 18:41:34 -4669.177574c -5.33  -3.54
iter:  11 18:42:33 -4669.175016c -5.48  -3.48
iter:  12 18:43:47 -4669.174855c -5.93  -3.86
iter:  13 18:44:40 -4669.175003c -6.35  -3.92
iter:  14 18:45:34 -4669.174776c -6.54  -3.93
iter:  15 18:46:30 -4669.174753c -6.69  -4.22c
iter:  16 18:47:42 -4669.174762c -6.95  -4.36c
iter:  17 18:48:36 -4669.174742c -6.93  -4.41c
iter:  18 18:49:28 -4669.174724c -7.42c -4.48c

Converged after 18 iterations.

Dipole moment: (-18.465010, -27.880990, 0.029109) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +503.707913
Potential:     -534.424888
External:        +0.000000
XC:            -4637.569822
Entropy (-ST):   -0.508505
Local:           -0.633674
--------------------------
Free energy:   -4669.428977
Extrapolated:  -4669.174724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.25816    1.15251
  0   352      1.36175    0.65102
  0   353      1.38320    0.56058
  0   354      1.45945    0.30749

  1   351      0.73987    1.99178
  1   352      0.77018    1.98889
  1   353      1.14375    1.62045
  1   354      1.17793    1.50415


Fermi level: 1.28890

No gap

Forces in eV/Ang:
  0 Cu   -0.07770    0.04316    0.02859
  1 Cu   -0.05958    0.03175    0.04154
  2 Cu   -0.00144    0.01261   -0.04301
  3 Cu   -0.00819   -0.05989    0.01772
  4 Cu   -0.00718   -0.00466    0.01088
  5 Cu    0.01417    0.05043    0.07777
  6 Cu   -0.02070   -0.05289   -0.03302
  7 Cu    0.01502   -0.03682   -0.11563
  8 Cu   -0.01300   -0.00183    0.04891
  9 Cu    0.00100    0.01480    0.01178
 10 Cu    0.02464   -0.02150   -0.01054
 11 Cu    0.03618   -0.02174    0.00748
 12 Cu   -0.03502    0.00545    0.03265
 13 Cu   -0.02854   -0.02215    0.02160
 14 Cu    0.02838   -0.02797    0.01716
 15 Cu   -0.05364    0.00686    0.00309
 16 Cu    0.01342    0.00667    0.01249
 17 Cu   -0.03249   -0.00762    0.02894
 18 Cu   -0.02925    0.03650    0.05481
 19 Cu   -0.00381   -0.01044   -0.04748
 20 Cu    0.05673   -0.03801    0.09294
 21 Cu   -0.01354   -0.01901    0.00275
 22 Cu    0.00734    0.02666   -0.03748
 23 Cu   -0.02753    0.03171    0.03514
 24 Cu   -0.03485    0.03125   -0.00953
 25 Cu    0.06793   -0.00966   -0.00884
 26 Cu   -0.01298    0.04065    0.03071
 27 Cu   -0.00409   -0.02894    0.07449
 28 Cu    0.03958    0.03410    0.04612
 29 Cu    0.00217    0.00558    0.00274
 30 Cu   -0.00657   -0.00474   -0.00660
 31 Cu    0.03705   -0.01926    0.00777
 32 Cu   -0.02650   -0.00278    0.02108
 33 Cu    0.03707    0.00805   -0.02561
 34 Cu    0.02181    0.01530    0.05581
 35 Cu   -0.02447   -0.01411   -0.07599
 36 Cu   -0.03772    0.05781   -0.11762
 37 Cu    0.08024   -0.00518   -0.04429
 38 Cu    0.02161    0.02870   -0.00716
 39 Cu   -0.00320   -0.00937   -0.07285
 40 Cu   -0.03573   -0.04002   -0.08839
 41 Cu    0.00521    0.03058   -0.04860
 42 Cu    0.05447    0.03182    0.04217
 43 Cu    0.00753   -0.01664    0.05474
 44 Cu   -0.00343   -0.00811    0.05034
 45 Cu   -0.04503   -0.00301    0.04180
 46 Cu   -0.02650    0.05846    0.08636
 47 Cu    0.02314    0.00603    0.01521
 48 Cu   -0.01826   -0.07384   -0.01540
 49 Cu    0.03464    0.03362   -0.12752
 50 Cu   -0.01970   -0.04754   -0.03269
 51 Cu   -0.01601   -0.07129    0.01682
 52 Cu   -0.01855    0.04541   -0.05031
 53 Cu    0.03798    0.01246    0.00383
 54 Cl    0.01427   -0.04081   -0.14316
 55 Cl   -0.03226    0.05791    0.04818
 56 Cl   -0.11984   -0.05810    0.06032
 57 Cl    0.02448   -0.06265   -0.02032
 58 Cl    0.08723   -0.03708    0.00625
 59 Cl    0.18037    0.10658   -0.08503
 60 Cl   -0.02161    0.02633   -0.03951
 61 Cl    0.06046   -0.06617    0.13129
 62 Cl   -0.03903    0.06297    0.02411
 63 Cl    0.09205   -0.01909   -0.03662
 64 Cl   -0.06969   -0.00788   -0.06517
 65 Cl    0.00254   -0.00751    0.02780
 66 Cl   -0.01500    0.07558   -0.00688
 67 Cl   -0.19876   -0.08181    0.10634
 68 Cl    0.14727    0.04991   -0.10848
 69 Cl   -0.05831   -0.00601    0.06477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.938902    0.036443    9.911515    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.229591    2.288236    9.902126    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.278208    0.024715   10.064621    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.606560    2.316528   10.003972    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.907025    3.051195   12.119001    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.616288    0.802999   12.124513    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.514947    3.070359   12.094147    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.190763    0.827690   12.117716    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518333    1.556065   14.271149    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824203    3.828554   14.241292    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.901576    1.563011   14.284323    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205656    3.823219   14.261522    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893912    0.029870   16.388635    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206128    2.306651   16.425451    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274516    0.036222   16.404922    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.591163    2.306421   16.432779    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.887752    3.061978   18.596317    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.598377    0.773384   18.528590    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.528691    3.047552   18.557995    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.194940    0.761693   18.542465    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.520501    1.507257   20.642335    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.825605    3.777803   20.760221    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.856306    1.500727   20.655246    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.206417    3.806952   20.717403    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.520786    4.580753    9.903430    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870400    4.592628   10.081360    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.227478    5.330597   12.126244    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.813417    5.353936   12.072699    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128760    6.092544   14.246278    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516848    6.093375   14.256604    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510532    4.570753   16.400209    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889515    4.570460   16.410809    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.197556    5.296263   18.539724    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.831744    5.296860   18.549729    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.110895    6.050658   20.672636    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.504660    6.090028   20.595393    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.556615    0.036774   10.112266    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.840126    2.289158   10.006805    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.150269    3.063686   12.132148    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.843362    0.820338   12.150269    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.146958    1.560804   14.277657    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.445732    3.819228   14.284701    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504497    0.024750   16.410565    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.828392    2.304385   16.399800    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.128934    3.069419   18.577349    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809383    0.774718   18.529230    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.105970    1.485974   20.584083    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.428512    3.773885   20.825763    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.177179    4.602554   10.040743    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443910    5.322318   12.160130    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.753415    6.094055   14.271523    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125237    4.570855   16.395178    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.424614    5.277935   18.564218    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.761409    6.046648   20.613531    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.248506    2.410570   22.645844    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.755936    3.907020    8.103562    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.404502    4.180952   25.969676    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.423408    0.260793    4.523992    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.391533    5.239491    5.430571    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.541170   -0.654836   26.305993    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.835102    5.099390   22.597262    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.921299    0.540631    8.001803    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.546386    5.055420    4.455636    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.661512   -1.148818   22.563408    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.146543    2.112343   22.516003    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.191434    3.748966    8.131558    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.395459    0.742684    8.148824    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.100383    7.057703   25.552130    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.784442    3.540462   26.983129    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.885484    3.752576    4.109967    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:51:03 -4669.487237  -2.04
iter:   2 18:51:56 -4669.504129  -3.00  -2.47
iter:   3 18:52:51 -4669.268615c -3.73  -2.49
iter:   4 18:53:45 -4669.236702c -4.24  -2.71
iter:   5 18:54:39 -4669.228407c -3.61  -2.84
iter:   6 18:55:29 -4669.214890c -4.12  -3.04
iter:   7 18:56:13 -4669.215831c -4.69  -3.26
iter:   8 18:56:59 -4669.213065c -5.32  -3.40
iter:   9 18:57:44 -4669.211366c -4.66  -3.50
iter:  10 18:58:29 -4669.210931c -5.77  -3.76
iter:  11 18:59:16 -4669.210514c -5.83  -3.76
iter:  12 19:00:03 -4669.210310c -5.85  -3.93
iter:  13 19:00:51 -4669.210266c -6.36  -4.10c
iter:  14 19:01:46 -4669.210241c -6.41  -4.13c
iter:  15 19:02:40 -4669.210236c -7.04  -4.37c
iter:  16 19:03:34 -4669.210228c -6.69  -4.43c
iter:  17 19:04:29 -4669.210229c -7.25  -4.62c
iter:  18 19:05:23 -4669.210209c -7.44c -4.75c

Converged after 18 iterations.

Dipole moment: (-20.254990, -31.570444, 0.096271) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +505.111779
Potential:     -535.520343
External:        +0.000000
XC:            -4637.920914
Entropy (-ST):   -0.506777
Local:           -0.627342
--------------------------
Free energy:   -4669.463597
Extrapolated:  -4669.210209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.24458    1.16917
  0   352      1.35198    0.64935
  0   353      1.37167    0.56617
  0   354      1.45010    0.30542

  1   351      0.73448    1.99138
  1   352      0.75661    1.98926
  1   353      1.12654    1.64168
  1   354      1.16331    1.52061


Fermi level: 1.27875

No gap

Forces in eV/Ang:
  0 Cu   -0.02901    0.01832    0.01588
  1 Cu   -0.02302   -0.00279   -0.00670
  2 Cu    0.01958    0.00175   -0.01436
  3 Cu   -0.00438   -0.02810   -0.00239
  4 Cu    0.00184   -0.01072    0.00621
  5 Cu    0.00991    0.01004    0.03135
  6 Cu   -0.00987   -0.01222   -0.01450
  7 Cu    0.01664   -0.01800   -0.04397
  8 Cu   -0.00977    0.00148    0.00710
  9 Cu   -0.00176    0.00220    0.00507
 10 Cu    0.00757   -0.01184   -0.00665
 11 Cu    0.01446   -0.00172    0.00114
 12 Cu   -0.00914   -0.00115    0.02322
 13 Cu   -0.01495   -0.00849    0.01497
 14 Cu    0.01152   -0.01215    0.01331
 15 Cu   -0.02420    0.00078    0.00924
 16 Cu    0.00091   -0.00275    0.00446
 17 Cu   -0.01113    0.00145    0.01215
 18 Cu   -0.01617    0.01135    0.03484
 19 Cu   -0.00317   -0.00093   -0.01356
 20 Cu    0.01961   -0.01192    0.03192
 21 Cu   -0.00096   -0.01172    0.02358
 22 Cu    0.00607    0.01240   -0.00683
 23 Cu   -0.01195    0.00510    0.03285
 24 Cu   -0.00071    0.00129   -0.02069
 25 Cu    0.02560   -0.00352   -0.00131
 26 Cu    0.00450    0.00844    0.01360
 27 Cu   -0.00303   -0.01803    0.02996
 28 Cu    0.01411    0.00541    0.01618
 29 Cu   -0.00003   -0.00932    0.00414
 30 Cu    0.00356   -0.00627    0.00620
 31 Cu    0.01824   -0.00837    0.01174
 32 Cu   -0.00440   -0.00675    0.00654
 33 Cu    0.01299    0.00435   -0.00471
 34 Cu    0.01448    0.01035    0.02270
 35 Cu   -0.01061    0.00415   -0.02853
 36 Cu   -0.02230    0.01821   -0.07887
 37 Cu    0.03424   -0.00935   -0.01990
 38 Cu    0.00725    0.00001    0.01138
 39 Cu   -0.00973   -0.00656   -0.03213
 40 Cu   -0.01143   -0.01871   -0.02914
 41 Cu    0.00892    0.01250   -0.01693
 42 Cu    0.01938    0.01480    0.01076
 43 Cu   -0.00484   -0.00076    0.01240
 44 Cu   -0.01733   -0.00467    0.00900
 45 Cu   -0.01380    0.00486    0.01712
 46 Cu   -0.00997    0.03020    0.04871
 47 Cu    0.01051    0.00429   -0.02249
 48 Cu   -0.00293   -0.03081    0.00391
 49 Cu    0.01117    0.01683   -0.05507
 50 Cu   -0.00013   -0.01189   -0.01484
 51 Cu   -0.00351   -0.02465    0.01028
 52 Cu   -0.01012    0.01958   -0.02711
 53 Cu    0.01008    0.00728   -0.00233
 54 Cl    0.00157   -0.00588   -0.04573
 55 Cl   -0.01698    0.02889    0.01888
 56 Cl   -0.00887    0.00418   -0.01359
 57 Cl    0.01301    0.02217   -0.00557
 58 Cl    0.01206    0.02217   -0.01957
 59 Cl    0.02380    0.01485   -0.00884
 60 Cl    0.00061    0.00852   -0.02789
 61 Cl    0.00820    0.01101    0.07925
 62 Cl    0.00370   -0.02019    0.02817
 63 Cl    0.04106    0.00301   -0.02998
 64 Cl   -0.03620   -0.00540   -0.01918
 65 Cl    0.00337    0.00802    0.03149
 66 Cl   -0.01417    0.02362    0.01603
 67 Cl   -0.02928   -0.02238    0.02939
 68 Cl    0.02173    0.00045   -0.05536
 69 Cl   -0.03122   -0.02493   -0.00658

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.938172    0.036562    9.916640    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.228625    2.287219    9.901981    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.280589    0.023607   10.064575    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.606568    2.315206   10.004057    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.906659    3.049633   12.118915    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.617276    0.802169   12.126818    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.514255    3.070494   12.092494    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.193587    0.825743   12.114980    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516872    1.556602   14.269444    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823183    3.828428   14.241689    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.901597    1.561918   14.283736    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204994    3.823800   14.261397    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893671    0.029521   16.390410    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205063    2.306377   16.425421    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275253    0.035617   16.406428    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.590041    2.306170   16.433184    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.887939    3.060874   18.595414    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.598449    0.773602   18.530548    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.527463    3.047099   18.561811    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.195363    0.761632   18.541576    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.521930    1.506778   20.644905    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.827634    3.776348   20.766645    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.857657    1.502189   20.656637    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.206014    3.807036   20.722096    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.522884    4.579782    9.898711    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.872574    4.592289   10.081615    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.228351    5.329637   12.125449    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.813278    5.351751   12.074543    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128605    6.092027   14.246663    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516142    6.091851   14.257734    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510930    4.569836   16.401611    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890468    4.570323   16.411155    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.197791    5.294682   18.540605    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.832290    5.295744   18.551077    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.112963    6.051627   20.672587    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.504425    6.091570   20.594565    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.556420    0.036693   10.105694    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.842621    2.286946   10.007226    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.150652    3.061509   12.134899    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.842135    0.818507   12.146523    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.146373    1.559363   14.277013    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.445893    3.820270   14.284406    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505122    0.026218   16.408961    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.826931    2.304558   16.398754    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.125909    3.068045   18.575593    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809438    0.774564   18.530059    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.106887    1.488310   20.587868    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.429432    3.775188   20.814418    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.179400    4.600170   10.045001    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.444759    5.322906   12.156204    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.753276    6.094226   14.270063    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124914    4.570097   16.395111    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.424194    5.279240   18.560061    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.762238    6.047251   20.611477    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.238801    2.414042   22.646350    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.756660    3.909986    8.102934    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.406268    4.189778   25.950244    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.422812    0.264431    4.540254    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.391958    5.243659    5.437367    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.538887   -0.656225   26.296438    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.834487    5.099459   22.595824    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.921990    0.542975    8.003433    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.542695    5.057373    4.478303    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.666682   -1.142940   22.561613    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.141658    2.114217   22.517753    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.192531    3.752110    8.134785    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.398642    0.744013    8.151030    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.101510    7.049379   25.545377    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.785951    3.538527   26.954666    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.879531    3.747616    4.128026    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:06:48 -4669.251336  -3.43
iter:   2 19:07:42 -4669.259151  -4.00  -2.98
iter:   3 19:08:34 -4669.220943c -4.57  -2.96
iter:   4 19:09:27 -4669.217477c -5.67  -3.34
iter:   5 19:10:20 -4669.216405c -4.96  -3.53
iter:   6 19:11:13 -4669.216126c -5.50  -3.80
iter:   7 19:12:05 -4669.216353c -5.83  -3.95
iter:   8 19:12:56 -4669.215950c -6.01  -4.10c
iter:   9 19:13:49 -4669.215920c -6.23  -4.32c
iter:  10 19:14:42 -4669.215915c -7.33  -4.49c
iter:  11 19:15:35 -4669.215933c -7.18  -4.55c
iter:  12 19:16:28 -4669.215903c -7.22  -4.46c
iter:  13 19:17:20 -4669.215903c -8.11c -4.82c

Converged after 13 iterations.

Dipole moment: (-20.157637, -31.462636, 0.092499) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +505.523809
Potential:     -535.836131
External:        +0.000000
XC:            -4638.023902
Entropy (-ST):   -0.507137
Local:           -0.626111
--------------------------
Free energy:   -4669.469471
Extrapolated:  -4669.215903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.24881    1.16860
  0   352      1.35544    0.65223
  0   353      1.37589    0.56571
  0   354      1.45399    0.30599

  1   351      0.73884    1.99136
  1   352      0.76100    1.98923
  1   353      1.13135    1.63962
  1   354      1.16771    1.51957


Fermi level: 1.28286

No gap

Forces in eV/Ang:
  0 Cu   -0.02463    0.00851    0.01681
  1 Cu   -0.01620    0.00425   -0.00655
  2 Cu    0.01077   -0.00039   -0.00984
  3 Cu   -0.00169   -0.02159    0.00789
  4 Cu    0.00502   -0.00851    0.00661
  5 Cu    0.00633    0.00668    0.02626
  6 Cu   -0.00620   -0.01531   -0.01287
  7 Cu    0.00594   -0.01372   -0.03279
  8 Cu   -0.00436   -0.00095    0.00590
  9 Cu    0.00086   -0.00169    0.00534
 10 Cu    0.00626   -0.00945   -0.00264
 11 Cu    0.01464   -0.00673    0.00218
 12 Cu   -0.00883   -0.00214    0.01769
 13 Cu   -0.01135   -0.00629    0.01402
 14 Cu    0.00718   -0.01030    0.01003
 15 Cu   -0.02157   -0.00051    0.00496
 16 Cu   -0.00055    0.00232    0.00622
 17 Cu   -0.01369    0.00227    0.01063
 18 Cu   -0.01313    0.01151    0.02889
 19 Cu   -0.00286   -0.00031   -0.00461
 20 Cu    0.01205   -0.00962    0.03039
 21 Cu   -0.00420   -0.00404    0.01134
 22 Cu    0.00230    0.00586   -0.01826
 23 Cu   -0.00740    0.00882    0.02228
 24 Cu   -0.00341    0.00055   -0.00937
 25 Cu    0.02288   -0.00558   -0.00311
 26 Cu    0.00446    0.00952    0.01491
 27 Cu   -0.00229   -0.01428    0.02635
 28 Cu    0.01502    0.00663    0.01047
 29 Cu    0.00246   -0.00459    0.00665
 30 Cu    0.00116   -0.00539    0.00675
 31 Cu    0.01394   -0.00631    0.00638
 32 Cu   -0.00496   -0.00375    0.00501
 33 Cu    0.01031    0.00498   -0.00165
 34 Cu    0.00890    0.00640    0.01763
 35 Cu   -0.00399   -0.00078   -0.02628
 36 Cu   -0.00415    0.00443   -0.03898
 37 Cu    0.02633   -0.00393   -0.01849
 38 Cu    0.00536    0.00203    0.00474
 39 Cu   -0.00284   -0.00324   -0.01985
 40 Cu   -0.01233   -0.01599   -0.02327
 41 Cu    0.00815    0.00662   -0.01636
 42 Cu    0.01812    0.00848    0.01145
 43 Cu   -0.00354   -0.00522    0.01695
 44 Cu   -0.00938   -0.00147    0.01542
 45 Cu   -0.01036    0.00729    0.01525
 46 Cu   -0.00885    0.01614    0.02173
 47 Cu    0.00864    0.00761   -0.01250
 48 Cu   -0.00791   -0.02439   -0.00033
 49 Cu    0.01057    0.01263   -0.03352
 50 Cu   -0.00143   -0.01084   -0.01218
 51 Cu   -0.00174   -0.01957    0.00734
 52 Cu   -0.00804    0.01374   -0.01898
 53 Cu    0.01315    0.00763   -0.00758
 54 Cl    0.00755    0.00522   -0.03603
 55 Cl   -0.01397    0.02682    0.01763
 56 Cl   -0.00453    0.00632   -0.01182
 57 Cl    0.01578   -0.00322   -0.01151
 58 Cl    0.00413    0.04331   -0.00557
 59 Cl    0.00450    0.00664   -0.00035
 60 Cl   -0.00448    0.01257   -0.02129
 61 Cl    0.00280    0.02195    0.03675
 62 Cl    0.00246   -0.00396    0.02662
 63 Cl    0.03003   -0.00553   -0.03054
 64 Cl   -0.02422   -0.00661   -0.01607
 65 Cl    0.00495    0.00124    0.02285
 66 Cl   -0.01869    0.02131    0.01036
 67 Cl   -0.00966   -0.01094    0.02202
 68 Cl    0.00177   -0.00936   -0.04581
 69 Cl   -0.02359   -0.04802   -0.02777

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.936756    0.036792    9.926590    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.226751    2.285245    9.901699    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.285211    0.021455   10.064487    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.606583    2.312639   10.004222    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.905950    3.046602   12.118749    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.619194    0.800556   12.131294    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512912    3.070755   12.089286    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.199071    0.821964   12.109667    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514036    1.557645   14.266132    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821202    3.828184   14.242460    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.901637    1.559795   14.282598    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203709    3.824929   14.261156    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893203    0.028845   16.393857    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202996    2.305845   16.425362    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276685    0.034441   16.409353    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587862    2.305681   16.433971    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888300    3.058731   18.593662    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.598589    0.774026   18.534351    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.525078    3.046218   18.569221    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.196186    0.761513   18.539851    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.524706    1.505848   20.649896    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.831575    3.773525   20.779119    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.860281    1.505028   20.659337    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.205233    3.807198   20.731208    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.526958    4.577899    9.889547    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.876796    4.591630   10.082110    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.230046    5.327774   12.123905    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.813007    5.347507   12.078123    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128304    6.091022   14.247409    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514771    6.088891   14.259929    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.511704    4.568056   16.404335    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892320    4.570057   16.411828    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198248    5.291611   18.542315    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.833350    5.293577   18.553694    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.116978    6.053507   20.672492    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.503967    6.094564   20.592958    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.556042    0.036537   10.092933    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.847466    2.282649   10.008043    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.151395    3.057282   12.140240    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.839754    0.814950   12.139249    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.145236    1.556564   14.275764    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.446206    3.822292   14.283833    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506335    0.029070   16.405845    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.824096    2.304895   16.396724    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120036    3.065377   18.572183    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809543    0.774266   18.531670    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.108667    1.492846   20.595217    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.431220    3.777717   20.792389    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.183713    4.595541   10.053267    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.446407    5.324048   12.148583    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.753005    6.094557   14.267228    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124287    4.568625   16.394981    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.423379    5.281774   18.551990    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.763849    6.048421   20.607489    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.219957    2.420783   22.647334    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.758067    3.915746    8.101714    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.409698    4.206914   25.912513    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.421656    0.271494    4.571828    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.392783    5.251753    5.450563    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.534454   -0.658921   26.277887    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.833295    5.099592   22.593032    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.923333    0.547526    8.006600    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.535529    5.061166    4.522315    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.676722   -1.131525   22.558127    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.132173    2.117855   22.521149    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.194660    3.758213    8.141049    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.404824    0.746594    8.155314    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.103700    7.033217   25.532266    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.788880    3.534772   26.899401    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.867972    3.737985    4.163089    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:18:42 -4669.330870  -2.86
iter:   2 19:19:35 -4669.343717  -3.52  -2.72
iter:   3 19:20:24 -4669.241958c -4.06  -2.72
iter:   4 19:21:18 -4669.226687c -5.08  -3.03
iter:   5 19:22:11 -4669.222459c -4.41  -3.24
iter:   6 19:23:06 -4669.221412c -5.06  -3.51
iter:   7 19:24:44 -4669.222156c -5.27  -3.67
iter:   8 19:25:47 -4669.221121c -5.82  -3.80
iter:   9 19:26:41 -4669.220816c -5.57  -3.97
iter:  10 19:27:33 -4669.220805c -6.65  -4.19c
iter:  11 19:28:27 -4669.220780c -6.34  -4.27c
iter:  12 19:29:21 -4669.220816c -6.99  -4.46c
iter:  13 19:30:15 -4669.220773c -7.33  -4.34c
iter:  14 19:31:09 -4669.220763c -7.53c -4.63c

Converged after 14 iterations.

Dipole moment: (-19.904476, -31.177486, 0.086789) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.352807
Potential:     -536.471537
External:        +0.000000
XC:            -4638.224688
Entropy (-ST):   -0.507828
Local:           -0.623431
--------------------------
Free energy:   -4669.474676
Extrapolated:  -4669.220763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.25599    1.16814
  0   352      1.36108    0.65858
  0   353      1.38314    0.56505
  0   354      1.46063    0.30715

  1   351      0.74653    1.99131
  1   352      0.76878    1.98915
  1   353      1.13954    1.63635
  1   354      1.17580    1.51587


Fermi level: 1.28994

No gap

Forces in eV/Ang:
  0 Cu   -0.01684   -0.01073    0.01655
  1 Cu   -0.00453    0.01893   -0.00805
  2 Cu   -0.00403   -0.00717   -0.00096
  3 Cu    0.00627   -0.00801    0.02670
  4 Cu    0.01182   -0.00311    0.00766
  5 Cu   -0.00038   -0.00092    0.01727
  6 Cu    0.00086   -0.02038   -0.00987
  7 Cu   -0.01502   -0.00641   -0.01107
  8 Cu    0.00641   -0.00527    0.00323
  9 Cu    0.00635   -0.00914    0.00511
 10 Cu    0.00357   -0.00462    0.00480
 11 Cu    0.01568   -0.01646    0.00201
 12 Cu   -0.00733   -0.00344    0.00554
 13 Cu   -0.00533   -0.00282    0.01080
 14 Cu   -0.00104   -0.00597    0.00108
 15 Cu   -0.01679   -0.00252   -0.00573
 16 Cu   -0.00288    0.01075    0.00841
 17 Cu   -0.01813    0.00470    0.00796
 18 Cu   -0.00789    0.01170    0.01856
 19 Cu   -0.00290    0.00152    0.01355
 20 Cu   -0.00248   -0.00551    0.02989
 21 Cu   -0.01006    0.01161   -0.01000
 22 Cu   -0.00578   -0.00823   -0.03798
 23 Cu    0.00189    0.01662    0.00524
 24 Cu   -0.00839    0.00025    0.01197
 25 Cu    0.01876   -0.01070   -0.00575
 26 Cu    0.00579    0.01131    0.01821
 27 Cu   -0.00108   -0.00760    0.02051
 28 Cu    0.01700    0.00874   -0.00031
 29 Cu    0.00744    0.00420    0.00953
 30 Cu   -0.00260   -0.00505    0.00645
 31 Cu    0.00475   -0.00383   -0.00670
 32 Cu   -0.00553    0.00106    0.00266
 33 Cu    0.00582    0.00616    0.00482
 34 Cu   -0.00386   -0.00090    0.01045
 35 Cu    0.01033   -0.00896   -0.01890
 36 Cu    0.02992   -0.02314    0.03969
 37 Cu    0.00901    0.00930   -0.01771
 38 Cu    0.00048    0.00749   -0.00673
 39 Cu    0.01038    0.00336    0.00354
 40 Cu   -0.01491   -0.01023   -0.01272
 41 Cu    0.00565   -0.00463   -0.01667
 42 Cu    0.01513   -0.00357    0.01083
 43 Cu   -0.00064   -0.01353    0.02410
 44 Cu    0.00605    0.00450    0.02800
 45 Cu   -0.00484    0.01327    0.01241
 46 Cu   -0.00445   -0.01124   -0.02726
 47 Cu    0.00558    0.01369    0.00776
 48 Cu   -0.01951   -0.01205   -0.01000
 49 Cu    0.00933    0.00539    0.00771
 50 Cu   -0.00440   -0.00930   -0.00924
 51 Cu    0.00163   -0.01086   -0.00047
 52 Cu   -0.00499    0.00266   -0.00344
 53 Cu    0.02032    0.00812   -0.01545
 54 Cl    0.01919    0.02257   -0.00943
 55 Cl   -0.00897    0.01881    0.01130
 56 Cl    0.01163    0.00788   -0.01472
 57 Cl    0.01827   -0.04584   -0.01815
 58 Cl   -0.00564    0.07834    0.02144
 59 Cl   -0.03272   -0.01158    0.01714
 60 Cl   -0.01358    0.02107   -0.00647
 61 Cl   -0.01043    0.04370   -0.05217
 62 Cl   -0.00191    0.03156    0.02577
 63 Cl    0.00844   -0.02042   -0.02242
 64 Cl   -0.00794   -0.00915   -0.00458
 65 Cl    0.00450   -0.01006    0.00097
 66 Cl   -0.02279    0.01973   -0.00731
 67 Cl    0.02791    0.01410    0.00728
 68 Cl   -0.02521   -0.02336   -0.03326
 69 Cl   -0.01178   -0.08756   -0.06258

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.935802    0.033162    9.932028    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.224648    2.283443    9.895750    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.288137    0.015970   10.067798    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.606566    2.306948   10.006746    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.907711    3.042198   12.119557    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.621079    0.797455   12.135824    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512233    3.067425   12.087217    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.200680    0.817919   12.107199    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513824    1.556757   14.265032    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822750    3.825738   14.243796    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.903113    1.557178   14.283345    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205724    3.823142   14.262855    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893304    0.028529   16.396474    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201688    2.306039   16.427061    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.278463    0.033090   16.410967    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586053    2.305606   16.435229    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.886688    3.060061   18.594933    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.596377    0.775931   18.536458    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.522291    3.049083   18.573482    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.195976    0.763135   18.540027    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.524804    1.506686   20.651834    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.830929    3.775197   20.784193    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.859893    1.505563   20.657390    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.202970    3.808407   20.735806    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.529123    4.573111    9.887227    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.880370    4.587016   10.083351    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.231918    5.325185   12.127314    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.813326    5.342529   12.082077    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131050    6.089701   14.247925    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516563    6.086249   14.262589    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.513344    4.567332   16.407255    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894732    4.570137   16.413765    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.197603    5.291759   18.544449    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.834041    5.295833   18.556692    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.118703    6.055733   20.676532    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.504108    6.096563   20.592219    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.558662    0.030864   10.089563    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.850704    2.277999   10.009255    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.152800    3.053444   12.143764    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.840019    0.811495   12.139240    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.145243    1.553009   14.275237    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.449212    3.821392   14.283319    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508747    0.030238   16.404873    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.823162    2.303938   16.397123    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.116127    3.066580   18.572885    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808145    0.776875   18.531285    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.108646    1.494886   20.593632    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.430651    3.780169   20.784976    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.184483    4.588646   10.057229    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.448453    5.322191   12.147143    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.753948    6.093028   14.266788    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125315    4.567375   16.395622    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.421303    5.284964   18.549012    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.765668    6.050592   20.604891    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.209232    2.423671   22.645241    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.757908    3.932603    8.099588    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.411534    4.217929   25.892776    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.426619    0.268057    4.584797    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.374000    5.273357    5.436747    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.532281   -0.656921   26.275576    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.828789    5.101581   22.591411    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.914997    0.574021    8.008319    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.536775    5.059294    4.546360    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.683504   -1.126686   22.556711    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.126690    2.116711   22.521178    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.200486    3.754618    8.145151    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.404971    0.745528    8.158565    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.108872    7.024264   25.527114    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.785015    3.527737   26.862263    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.868994    3.738334    4.166728    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:32:42 -4669.253027  -3.25
iter:   2 19:33:37 -4669.268984  -4.02  -3.01
iter:   3 19:34:41 -4669.229845c -4.70  -2.93
iter:   4 19:35:36 -4669.227779c -4.36  -3.29
iter:   5 19:36:30 -4669.226080c -5.63  -3.56
iter:   6 19:37:24 -4669.225685c -5.16  -3.66
iter:   7 19:38:18 -4669.225728c -5.86  -3.85
iter:   8 19:39:11 -4669.225400c -5.86  -4.06c
iter:   9 19:40:05 -4669.225332c -6.86  -4.22c
iter:  10 19:40:59 -4669.225335c -6.79  -4.30c
iter:  11 19:41:52 -4669.225309c -6.77  -4.37c
iter:  12 19:42:46 -4669.225294c -7.58c -4.54c

Converged after 12 iterations.

Dipole moment: (-19.304285, -29.928594, 0.086513) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.305770
Potential:     -536.433107
External:        +0.000000
XC:            -4638.213501
Entropy (-ST):   -0.508338
Local:           -0.630288
--------------------------
Free energy:   -4669.479463
Extrapolated:  -4669.225294

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.25889    1.16866
  0   352      1.36317    0.66261
  0   353      1.38584    0.56627
  0   354      1.46349    0.30751

  1   351      0.74944    1.99132
  1   352      0.77166    1.98917
  1   353      1.14497    1.62907
  1   354      1.18027    1.51046


Fermi level: 1.29294

No gap

Forces in eV/Ang:
  0 Cu   -0.00496   -0.01839    0.01341
  1 Cu    0.00846    0.00941   -0.00637
  2 Cu   -0.01086   -0.00429   -0.00123
  3 Cu    0.01140    0.00167    0.03297
  4 Cu    0.01334    0.00372    0.00375
  5 Cu   -0.00478   -0.00516    0.00980
  6 Cu    0.00610   -0.02063   -0.00688
  7 Cu   -0.01426   -0.00378   -0.00625
  8 Cu    0.00862   -0.00685    0.00371
  9 Cu    0.00615   -0.00834    0.00554
 10 Cu    0.00138   -0.00072    0.01013
 11 Cu    0.01381   -0.01741    0.00133
 12 Cu   -0.00072   -0.00325   -0.00009
 13 Cu   -0.00039   -0.00522    0.00707
 14 Cu   -0.00607   -0.00155   -0.00219
 15 Cu   -0.00990   -0.00296   -0.01217
 16 Cu   -0.00286    0.01238    0.00094
 17 Cu   -0.01156    0.00078   -0.00707
 18 Cu   -0.00147    0.00621    0.01090
 19 Cu   -0.00201    0.00111    0.01660
 20 Cu   -0.00375   -0.00358    0.02840
 21 Cu   -0.00471    0.00996   -0.01749
 22 Cu   -0.00652   -0.00442   -0.03257
 23 Cu    0.00613    0.01743    0.00159
 24 Cu   -0.00959    0.00470    0.02109
 25 Cu    0.00133   -0.00864    0.01198
 26 Cu    0.00406    0.00561    0.01159
 27 Cu    0.00336   -0.00338    0.01002
 28 Cu    0.01038    0.00638    0.00014
 29 Cu    0.00847    0.00475    0.01211
 30 Cu   -0.00268   -0.00658    0.00474
 31 Cu   -0.00482   -0.00592   -0.01631
 32 Cu   -0.00407    0.00475   -0.00528
 33 Cu    0.00202    0.00200    0.00163
 34 Cu   -0.00703   -0.00511    0.00010
 35 Cu    0.01225   -0.00927   -0.01781
 36 Cu    0.01461   -0.01541    0.02049
 37 Cu   -0.00666    0.00241   -0.01375
 38 Cu   -0.00257    0.00908   -0.01141
 39 Cu    0.01099    0.00685    0.00066
 40 Cu   -0.01041   -0.00224    0.00170
 41 Cu   -0.00003   -0.01067   -0.00950
 42 Cu    0.00366   -0.00911    0.00979
 43 Cu    0.00022   -0.01025    0.02330
 44 Cu    0.01190    0.01068    0.02180
 45 Cu   -0.00539    0.00840    0.01047
 46 Cu   -0.00444   -0.01099   -0.02041
 47 Cu    0.00339    0.01391    0.01908
 48 Cu   -0.01065    0.01057   -0.00114
 49 Cu    0.00576   -0.00004    0.01357
 50 Cu   -0.00255   -0.01087   -0.00308
 51 Cu    0.00058   -0.00407   -0.00573
 52 Cu    0.00167   -0.00111    0.00815
 53 Cu    0.01176    0.00663   -0.01655
 54 Cl    0.02562    0.03045   -0.00434
 55 Cl    0.00055    0.00858   -0.01770
 56 Cl   -0.02312   -0.00992    0.00584
 57 Cl    0.01645   -0.00401   -0.01314
 58 Cl    0.01616   -0.02556   -0.06671
 59 Cl   -0.00056    0.00471    0.00554
 60 Cl   -0.01381    0.02082    0.01779
 61 Cl    0.00759    0.01944   -0.02395
 62 Cl   -0.00186    0.00878    0.03036
 63 Cl   -0.00496   -0.02972   -0.01567
 64 Cl   -0.00999   -0.00714    0.00467
 65 Cl   -0.00375   -0.01031   -0.03014
 66 Cl   -0.02135    0.01610   -0.01501
 67 Cl   -0.00495   -0.00331    0.02072
 68 Cl   -0.00157   -0.01475   -0.05826
 69 Cl   -0.03048    0.01793    0.02675

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.931987    0.018639    9.953782    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.216234    2.276232    9.871954    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.299840   -0.005972   10.081044    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.606495    2.284181   10.016842    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.914756    3.024581   12.122789    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.628619    0.785051   12.153942    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509516    3.054105   12.078938    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207117    0.801736   12.097327    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512977    1.553205   14.260634    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828940    3.815956   14.249139    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.909014    1.546709   14.286335    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.213786    3.815996   14.269651    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893707    0.027267   16.406940    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196456    2.306815   16.433857    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.285579    0.027686   16.417426    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578817    2.305308   16.440260    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.880238    3.065380   18.600018    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587529    0.783548   18.544883    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.511143    3.060542   18.590527    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.195136    0.769624   18.540731    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.525198    1.510035   20.659584    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.828347    3.781885   20.804492    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.858341    1.507704   20.649602    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.193920    3.813244   20.754199    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.537786    4.553963    9.877948    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.894667    4.568560   10.088315    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.239407    5.314829   12.140952    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.814604    5.322620   12.097894    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.142032    6.084417   14.249988    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.523733    6.075678   14.273229    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.519905    4.564433   16.418938    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.904383    4.570454   16.421513    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.195023    5.292354   18.552981    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.836804    5.304858   18.568685    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.125603    6.064639   20.692692    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.504668    6.104557   20.589261    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.569142    0.008172   10.076086    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.863660    2.259397   10.014101    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.158419    3.038092   12.157857    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.841080    0.797676   12.139204    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.145272    1.538788   14.273128    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.461237    3.817791   14.281261    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.518396    0.034912   16.400985    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819422    2.300110   16.398722    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.100494    3.071392   18.575693    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802552    0.787311   18.529745    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.108562    1.503047   20.587295    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.428379    3.789973   20.755321    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.187560    4.561069   10.073075    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.456634    5.314762   12.141383    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.757717    6.086911   14.265026    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.129426    4.562375   16.398186    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.412996    5.297725   18.537104    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.772948    6.059277   20.594497    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.166330    2.435225   22.636869    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.757276    4.000029    8.091082    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.418876    4.261991   25.813829    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.446472    0.254312    4.636673    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.298866    5.359770    5.381479    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.523591   -0.648920   26.266331    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.810767    5.109537   22.584929    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.881655    0.680002    8.015193    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.541758    5.051806    4.642537    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.710635   -1.107328   22.551044    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.104762    2.112137   22.521294    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.223792    3.740236    8.161556    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.405560    0.741264    8.171569    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.129558    6.988452   25.506508    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.769553    3.499597   26.713710    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.873079    3.739731    4.181284    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:44:22 -4669.779426  -2.03
iter:   2 19:45:17 -4670.146355  -2.71  -2.36
iter:   3 19:46:11 -4669.276694  -3.36  -2.27
iter:   4 19:47:06 -4669.226740  -3.33  -2.68
iter:   5 19:48:02 -4669.215883c -4.16  -2.93
iter:   6 19:48:55 -4669.201943c -4.35  -3.01
iter:   7 19:49:49 -4669.206071c -4.18  -3.17
iter:   8 19:50:41 -4669.199355c -4.47  -3.35
iter:   9 19:51:28 -4669.198449c -5.48  -3.59
iter:  10 19:52:16 -4669.198220c -5.42  -3.69
iter:  11 19:53:25 -4669.198262c -5.60  -3.81
iter:  12 19:54:40 -4669.197691c -5.95  -3.75
iter:  13 19:55:52 -4669.197624c -6.74  -4.08c
iter:  14 19:57:10 -4669.197569c -6.01  -4.15c
iter:  15 19:58:23 -4669.197548c -7.37  -4.40c
iter:  16 19:59:32 -4669.197530c -6.97  -4.47c
iter:  17 20:00:34 -4669.197544c -7.50c -4.55c

Converged after 17 iterations.

Dipole moment: (-16.612450, -24.852939, 0.085834) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.261794
Potential:     -536.441603
External:        +0.000000
XC:            -4638.139649
Entropy (-ST):   -0.510504
Local:           -0.622834
--------------------------
Free energy:   -4669.452796
Extrapolated:  -4669.197544

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.27451    1.16739
  0   352      1.37448    0.68070
  0   353      1.40021    0.57032
  0   354      1.47798    0.30978

  1   351      0.76429    1.99136
  1   352      0.78729    1.98914
  1   353      1.16954    1.60045
  1   354      1.20134    1.48905


Fermi level: 1.30831

No gap

Forces in eV/Ang:
  0 Cu    0.03626   -0.04486    0.00775
  1 Cu    0.05068   -0.01753    0.01773
  2 Cu   -0.03846    0.00343   -0.00285
  3 Cu    0.03207    0.03962    0.06373
  4 Cu    0.01537    0.02837   -0.01500
  5 Cu   -0.02241   -0.01962   -0.02165
  6 Cu    0.02722   -0.01759    0.00577
  7 Cu   -0.01363    0.00538    0.01868
  8 Cu    0.01983   -0.01298    0.01043
  9 Cu    0.00399   -0.00630    0.01389
 10 Cu   -0.00603    0.01356    0.03481
 11 Cu    0.00766   -0.02046    0.00395
 12 Cu    0.02709   -0.00457   -0.01569
 13 Cu    0.02198   -0.01385   -0.00363
 14 Cu   -0.02772    0.01442   -0.01059
 15 Cu    0.01795   -0.00454   -0.03118
 16 Cu   -0.00332    0.01729   -0.03100
 17 Cu    0.01425   -0.01115   -0.06673
 18 Cu    0.02161   -0.01696   -0.01551
 19 Cu   -0.00011    0.00078    0.03087
 20 Cu   -0.00831    0.00760    0.02094
 21 Cu    0.01277    0.00259   -0.04922
 22 Cu   -0.00643    0.01108   -0.01841
 23 Cu    0.02441    0.02044   -0.01436
 24 Cu   -0.01735    0.02292    0.05252
 25 Cu   -0.05916   -0.00412    0.08076
 26 Cu   -0.00367   -0.01638   -0.01875
 27 Cu    0.02154    0.01529   -0.03576
 28 Cu   -0.01745   -0.00377    0.00638
 29 Cu    0.01202    0.00634    0.02783
 30 Cu   -0.00374   -0.01349    0.00045
 31 Cu   -0.04201   -0.01299   -0.04641
 32 Cu    0.00044    0.01885   -0.03908
 33 Cu   -0.01136   -0.01397   -0.01025
 34 Cu   -0.02367   -0.01793   -0.04656
 35 Cu    0.01901   -0.01117   -0.01682
 36 Cu   -0.04758    0.02499   -0.06375
 37 Cu   -0.06510   -0.02407   -0.00041
 38 Cu   -0.01062    0.01143   -0.03200
 39 Cu    0.01915    0.01839   -0.00932
 40 Cu    0.00447    0.02637    0.06413
 41 Cu   -0.02218   -0.03269    0.02305
 42 Cu   -0.04246   -0.03149    0.01125
 43 Cu    0.00189    0.00403    0.02227
 44 Cu    0.03759    0.03341   -0.00401
 45 Cu   -0.00551   -0.01159    0.00384
 46 Cu   -0.00605   -0.00914    0.00540
 47 Cu   -0.00433    0.01396    0.04699
 48 Cu    0.02613    0.09495    0.03698
 49 Cu   -0.00729   -0.02337    0.03512
 50 Cu    0.00639   -0.01595    0.02783
 51 Cu   -0.00440    0.02520   -0.01916
 52 Cu    0.03020   -0.01747    0.05188
 53 Cu   -0.01966    0.00316   -0.02199
 54 Cl    0.02503    0.05019    0.02593
 55 Cl    0.02837    0.02514   -0.08695
 56 Cl   -0.14621   -0.09439    0.10581
 57 Cl   -0.00129    0.11310   -0.03403
 58 Cl    0.18121   -0.47053   -0.31639
 59 Cl    0.13339    0.06826   -0.05914
 60 Cl   -0.02254    0.00580    0.08343
 61 Cl    0.07721   -0.04395    0.07146
 62 Cl   -0.01018   -0.11731   -0.00220
 63 Cl   -0.05750   -0.04776    0.00931
 64 Cl    0.00496    0.00407    0.02536
 65 Cl   -0.03390    0.00733   -0.12449
 66 Cl   -0.03140    0.01530   -0.03314
 67 Cl   -0.14221   -0.04500    0.07766
 68 Cl    0.17747    0.07069   -0.11213
 69 Cl   -0.14950    0.46418    0.36111

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.935152    0.030688    9.935734    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.223215    2.282214    9.891697    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.290130    0.012232   10.070054    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.606554    2.303070   10.008466    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.908911    3.039197   12.120107    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.622364    0.795342   12.138910    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.511770    3.065156   12.085806    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.201777    0.815162   12.105518    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513680    1.556152   14.264283    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823804    3.824072   14.244706    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.904118    1.555395   14.283855    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207097    3.821925   14.264013    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893372    0.028314   16.398257    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200797    2.306171   16.428219    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279676    0.032170   16.412068    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584821    2.305555   16.436086    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.885589    3.060967   18.595799    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594870    0.777228   18.537893    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.520392    3.051035   18.576386    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.195833    0.764241   18.540147    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.524872    1.507256   20.653154    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.830490    3.776336   20.787651    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.859629    1.505928   20.656063    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.201429    3.809231   20.738939    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530599    4.569850    9.885647    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.882805    4.583872   10.084196    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.233194    5.323421   12.129637    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.813544    5.339138   12.084771    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.132920    6.088801   14.248277    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517785    6.084448   14.264401    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.514462    4.566838   16.409245    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896376    4.570191   16.415085    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.197164    5.291860   18.545902    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.834512    5.297370   18.558735    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.119879    6.057250   20.679284    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.504203    6.097925   20.591715    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.560447    0.026998   10.087268    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.852911    2.274830   10.010080    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.153757    3.050829   12.146164    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.840200    0.809141   12.139234    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.145248    1.550587   14.274878    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.451260    3.820779   14.282968    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510391    0.031034   16.404211    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.822525    2.303286   16.397396    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.113464    3.067400   18.573364    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807192    0.778653   18.531023    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.108632    1.496276   20.592553    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.430264    3.781839   20.779924    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.185007    4.583949   10.059928    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.449846    5.320925   12.146162    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.754590    6.091986   14.266488    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126015    4.566523   16.396058    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.419888    5.287138   18.546984    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.766908    6.052072   20.603120    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.201924    2.425639   22.643815    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.757801    3.944088    8.098139    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.412785    4.225435   25.879328    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.430001    0.265716    4.593634    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.361202    5.288076    5.427332    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.530801   -0.655558   26.274001    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.825719    5.102936   22.590307    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.909318    0.592074    8.009490    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.537624    5.058019    4.562742    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.688126   -1.123388   22.555745    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.122955    2.115932   22.521198    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.204456    3.752168    8.147945    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.405071    0.744802    8.160780    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.112395    7.018164   25.523604    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.782381    3.522943   26.836958    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.869690    3.738572    4.169208    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:03:20 -4670.070324  -2.19
iter:   2 20:04:17 -4670.702399  -2.54  -2.30
iter:   3 20:05:05 -4669.273822  -3.22  -2.20
iter:   4 20:05:58 -4669.248077  -3.86  -2.77
iter:   5 20:06:46 -4669.236958c -3.98  -2.94
iter:   6 20:07:41 -4669.231818c -4.84  -3.11
iter:   7 20:08:36 -4669.231720c -4.11  -3.19
iter:   8 20:09:30 -4669.232315c -5.11  -3.41
iter:   9 20:10:24 -4669.226650c -4.76  -3.38
iter:  10 20:11:19 -4669.226466c -5.78  -3.68
iter:  11 20:12:14 -4669.226246c -6.04  -3.76
iter:  12 20:13:08 -4669.226113c -5.73  -3.93
iter:  13 20:14:02 -4669.226009c -6.59  -4.01c
iter:  14 20:14:57 -4669.225956c -6.49  -4.22c
iter:  15 20:15:51 -4669.225969c -7.13  -4.42c
iter:  16 20:16:45 -4669.225973c -6.83  -4.45c
iter:  17 20:17:40 -4669.225965c -8.04c -4.58c

Converged after 17 iterations.

Dipole moment: (-18.874521, -29.070447, 0.086519) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.208363
Potential:     -536.363627
External:        +0.000000
XC:            -4638.192494
Entropy (-ST):   -0.508662
Local:           -0.623876
--------------------------
Free energy:   -4669.480296
Extrapolated:  -4669.225965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.26150    1.16844
  0   352      1.36513    0.66532
  0   353      1.38834    0.56653
  0   354      1.46588    0.30796

  1   351      0.75199    1.99132
  1   352      0.77412    1.98918
  1   353      1.14906    1.62445
  1   354      1.18385    1.50670


Fermi level: 1.29551

No gap

Forces in eV/Ang:
  0 Cu    0.00045   -0.02250    0.01288
  1 Cu    0.01590    0.00456   -0.00265
  2 Cu   -0.01524   -0.00326   -0.00117
  3 Cu    0.01425    0.00814    0.03820
  4 Cu    0.01412    0.00798    0.00053
  5 Cu   -0.00925   -0.00824    0.00388
  6 Cu    0.01005   -0.01894   -0.00368
  7 Cu   -0.01509   -0.00155   -0.00115
  8 Cu    0.01164   -0.00858    0.00345
  9 Cu    0.00510   -0.00784    0.00489
 10 Cu   -0.00095    0.00154    0.01212
 11 Cu    0.01271   -0.01624   -0.00077
 12 Cu    0.00235   -0.00319   -0.00269
 13 Cu    0.00381   -0.00627    0.00573
 14 Cu   -0.01029    0.00121   -0.00381
 15 Cu   -0.00537   -0.00458   -0.01546
 16 Cu   -0.00258    0.01368   -0.00362
 17 Cu   -0.00819   -0.00216   -0.01660
 18 Cu    0.00270    0.00195    0.00573
 19 Cu   -0.00129    0.00116    0.01962
 20 Cu   -0.00355   -0.00179    0.02717
 21 Cu   -0.00224    0.00801   -0.02284
 22 Cu   -0.00713   -0.00243   -0.03016
 23 Cu    0.00986    0.01903   -0.00105
 24 Cu   -0.01106    0.00903    0.02762
 25 Cu   -0.00953   -0.00673    0.02484
 26 Cu    0.00326    0.00204    0.00706
 27 Cu    0.00470    0.00026    0.00171
 28 Cu    0.00547    0.00465   -0.00056
 29 Cu    0.00720    0.00564    0.01223
 30 Cu   -0.00441   -0.00644    0.00420
 31 Cu   -0.01018   -0.00601   -0.02208
 32 Cu   -0.00279    0.00814   -0.01151
 33 Cu   -0.00169   -0.00072   -0.00036
 34 Cu   -0.01061   -0.00651   -0.00764
 35 Cu    0.01246   -0.00896   -0.01778
 36 Cu    0.00656   -0.00961    0.00679
 37 Cu   -0.01589   -0.00229   -0.01189
 38 Cu   -0.00446    0.00780   -0.01519
 39 Cu    0.01431    0.00821    0.00020
 40 Cu   -0.00741    0.00126    0.01022
 41 Cu   -0.00352   -0.01459   -0.00622
 42 Cu   -0.00287   -0.01290    0.01078
 43 Cu    0.00123   -0.00921    0.02393
 44 Cu    0.01649    0.01366    0.01796
 45 Cu   -0.00440    0.00462    0.00906
 46 Cu   -0.00536   -0.01172   -0.01739
 47 Cu    0.00223    0.01327    0.02420
 48 Cu   -0.00385    0.02358    0.00487
 49 Cu    0.00476   -0.00389    0.01780
 50 Cu    0.00081   -0.01125    0.00051
 51 Cu   -0.00038    0.00098   -0.00762
 52 Cu    0.00756   -0.00369    0.01649
 53 Cu    0.00738    0.00663   -0.01775
 54 Cl    0.02679    0.03281    0.01018
 55 Cl   -0.00007    0.01503   -0.03688
 56 Cl   -0.03225   -0.02670    0.01974
 57 Cl    0.00824    0.01634   -0.02252
 58 Cl    0.04679   -0.10279   -0.11489
 59 Cl    0.03045    0.01407    0.00328
 60 Cl   -0.01462    0.01832    0.03564
 61 Cl    0.01969    0.00875   -0.02282
 62 Cl   -0.00222   -0.01846    0.01251
 63 Cl   -0.01515   -0.03303   -0.00416
 64 Cl   -0.01018   -0.00487    0.01760
 65 Cl   -0.00579   -0.00297   -0.05495
 66 Cl   -0.02497    0.01964   -0.02616
 67 Cl   -0.02950   -0.00680    0.04153
 68 Cl    0.03946    0.00772   -0.06041
 69 Cl   -0.05720    0.10825    0.08065

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.934632    0.028218    9.934630    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.223077    2.281257    9.885828    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.289831    0.009136   10.070973    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.607773    2.301100   10.012475    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.912053    3.037496   12.119845    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.622776    0.793070   12.140591    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512281    3.061494   12.083336    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.200297    0.812811   12.103856    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514536    1.554961   14.264623    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.825685    3.822287   14.245611    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.904351    1.554421   14.285140    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.210233    3.819537   14.264576    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893728    0.028149   16.399477    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199892    2.305279   16.430726    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279240    0.032007   16.413351    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582498    2.305446   16.435627    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.884882    3.063048   18.598343    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592346    0.778470   18.537134    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.519917    3.053009   18.579174    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.195940    0.764980   18.542520    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.523041    1.507319   20.657643    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.828505    3.778078   20.785877    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.857475    1.505861   20.651905    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.201717    3.811839   20.740676    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530211    4.567755    9.886674    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.883203    4.581167   10.086747    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.234336    5.323396   12.132291    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.813873    5.336569   12.086836    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.135500    6.089020   14.249107    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.519728    6.084139   14.267008    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.515118    4.565830   16.410759    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897276    4.568836   16.415247    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196749    5.292701   18.545260    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.835353    5.298967   18.558423    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.118169    6.057666   20.679799    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.504867    6.098071   20.587998    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.562304    0.023340   10.088805    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.853444    2.273129   10.007527    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.154651    3.050211   12.145691    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.842228    0.809089   12.139696    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.144277    1.549078   14.275033    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.453476    3.819287   14.281598    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.512473    0.030694   16.407367    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.822124    2.302783   16.401314    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.115056    3.069615   18.578222    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806276    0.781403   18.533442    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.106334    1.496985   20.593671    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.430738    3.784303   20.785895    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.183144    4.581964   10.059183    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.451619    5.320219   12.148143    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.755771    6.090428   14.267324    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127753    4.566107   16.396465    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.420036    5.287447   18.549271    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.768537    6.054099   20.600263    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.209214    2.430235   22.644136    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.754043    3.956044    8.093618    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.413260    4.224911   25.884268    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.434257    0.260016    4.580759    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.359344    5.292924    5.403138    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.530306   -0.655750   26.285678    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.824898    5.107514   22.590633    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.900219    0.604789    8.014695    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.547778    5.052859    4.557734    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.684971   -1.130950   22.552724    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.120117    2.115056   22.521491    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.203221    3.750173    8.144570    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.394928    0.745120    8.158296    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.110516    7.018893   25.535839    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.781990    3.521979   26.836000    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.866668    3.747500    4.151465    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:19:26 -4669.320269  -3.43
iter:   2 20:20:22 -4669.382947  -3.54  -2.80
iter:   3 20:21:18 -4669.233117c -4.19  -2.73
iter:   4 20:22:12 -4669.231922c -5.63  -3.40
iter:   5 20:23:00 -4669.230886c -5.02  -3.51
iter:   6 20:23:53 -4669.230509c -6.02  -3.79
iter:   7 20:24:40 -4669.230681c -5.61  -3.96
iter:   8 20:25:37 -4669.230636c -6.68  -4.16c
iter:   9 20:26:35 -4669.230411c -6.05  -4.12c
iter:  10 20:27:28 -4669.230421c -7.44c -4.38c

Converged after 10 iterations.

Dipole moment: (-18.620605, -28.499572, 0.080220) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.714485
Potential:     -536.795685
External:        +0.000000
XC:            -4638.275245
Entropy (-ST):   -0.508654
Local:           -0.619649
--------------------------
Free energy:   -4669.484748
Extrapolated:  -4669.230421

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.26543    1.16765
  0   352      1.36934    0.66337
  0   353      1.39207    0.56669
  0   354      1.46932    0.30882

  1   351      0.75550    1.99134
  1   352      0.77697    1.98928
  1   353      1.15331    1.62299
  1   354      1.18803    1.50519


Fermi level: 1.29928

No gap

Forces in eV/Ang:
  0 Cu   -0.00629   -0.01563    0.00873
  1 Cu    0.01326    0.00689   -0.00051
  2 Cu   -0.00575    0.00637   -0.00739
  3 Cu    0.00870   -0.00016    0.01840
  4 Cu    0.00761    0.00575    0.00512
  5 Cu   -0.00576   -0.00240    0.00087
  6 Cu    0.01039   -0.01183    0.00296
  7 Cu   -0.00380    0.00180    0.00444
  8 Cu    0.00774   -0.00753    0.00807
  9 Cu    0.00215   -0.00370    0.00773
 10 Cu    0.00298    0.00358    0.01283
 11 Cu    0.00682   -0.01119    0.00277
 12 Cu    0.00687   -0.00307   -0.00026
 13 Cu    0.00756   -0.00610    0.00331
 14 Cu   -0.00778   -0.00110   -0.00517
 15 Cu    0.00533   -0.00257   -0.00611
 16 Cu   -0.00223    0.00756   -0.01357
 17 Cu    0.00305    0.00156   -0.01987
 18 Cu    0.00243   -0.00457    0.00169
 19 Cu   -0.00268    0.00259    0.01054
 20 Cu    0.00026    0.00158    0.01591
 21 Cu    0.00260    0.00496   -0.01487
 22 Cu    0.00113    0.00684   -0.01021
 23 Cu    0.00555    0.00834   -0.00189
 24 Cu   -0.01122    0.00958    0.01866
 25 Cu   -0.00921   -0.01114    0.00843
 26 Cu    0.00403   -0.00735    0.00276
 27 Cu    0.00874    0.00505   -0.00574
 28 Cu   -0.00265   -0.00017    0.00518
 29 Cu    0.00510   -0.00106    0.01240
 30 Cu   -0.00242   -0.00559    0.00147
 31 Cu   -0.01371   -0.00540   -0.01822
 32 Cu   -0.00215    0.00430   -0.01463
 33 Cu   -0.00169   -0.00497   -0.00700
 34 Cu   -0.00741   -0.00280   -0.01160
 35 Cu    0.00775   -0.00833    0.00204
 36 Cu   -0.00754   -0.00188   -0.00568
 37 Cu   -0.01266   -0.00177   -0.00968
 38 Cu   -0.00447    0.00711   -0.01074
 39 Cu    0.00097    0.00572   -0.00431
 40 Cu   -0.00168    0.00741    0.01851
 41 Cu   -0.00859   -0.01378    0.00479
 42 Cu   -0.01470   -0.01274    0.00351
 43 Cu    0.00097   -0.00227    0.01427
 44 Cu    0.01107    0.01150    0.00083
 45 Cu   -0.00595    0.00124    0.00399
 46 Cu    0.00137   -0.00653   -0.00624
 47 Cu    0.00053    0.00170    0.00965
 48 Cu    0.00360    0.02471    0.00393
 49 Cu   -0.00588   -0.00456    0.00393
 50 Cu    0.00043   -0.00980    0.00789
 51 Cu   -0.00619    0.00200   -0.00418
 52 Cu    0.00617   -0.00205    0.00710
 53 Cu   -0.00658    0.00375    0.00291
 54 Cl    0.00136    0.01550   -0.00256
 55 Cl   -0.00090    0.01149    0.00177
 56 Cl    0.00719   -0.00646   -0.01196
 57 Cl    0.02100    0.01773   -0.02475
 58 Cl    0.01318    0.04324   -0.01912
 59 Cl    0.02058    0.01257    0.00729
 60 Cl   -0.01541    0.01590    0.00929
 61 Cl    0.02958   -0.01617   -0.00610
 62 Cl    0.00568   -0.01098    0.01001
 63 Cl    0.00636    0.00332   -0.00428
 64 Cl   -0.01904   -0.00499   -0.00039
 65 Cl   -0.00405    0.00839   -0.02791
 66 Cl   -0.00758    0.02330    0.01626
 67 Cl   -0.00113    0.00872    0.02830
 68 Cl    0.00675   -0.00849   -0.05214
 69 Cl   -0.03206    0.01408   -0.01662

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.933368    0.017714    9.940925    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.224982    2.277877    9.872621    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.291841   -0.000817   10.075703    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.611786    2.291673   10.023364    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.919537    3.030287   12.121202    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.624437    0.785253   12.148262    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.514823    3.050624   12.079253    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.200730    0.804353   12.100889    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516321    1.550966   14.265516    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.829334    3.816912   14.250185    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.905932    1.550679   14.289817    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.216609    3.812652   14.267481    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894715    0.027143   16.403858    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198094    2.303346   16.435774    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.278438    0.030539   16.416880    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578545    2.304973   16.435558    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.883350    3.067791   18.600457    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587650    0.781528   18.535276    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.517810    3.056796   18.586265    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.195692    0.767585   18.546577    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.519005    1.509010   20.667313    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.825964    3.782938   20.785870    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.854144    1.506891   20.643506    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.201530    3.819007   20.747799    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.531576    4.560774    9.889190    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.886254    4.569660   10.093538    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.238730    5.318228   12.140338    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.816498    5.327559   12.094302    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.140454    6.087642   14.252692    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.523945    6.080595   14.275805    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.516669    4.562962   16.416099    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898350    4.566598   16.415383    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.195923    5.294511   18.545526    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.836422    5.302204   18.559844    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.115848    6.059796   20.681407    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.506462    6.099304   20.585221    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.566785    0.011365   10.085518    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.856661    2.264941   10.004724    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.157191    3.044994   12.148400    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.845731    0.805504   12.139748    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.142520    1.544596   14.279202    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.457345    3.813908   14.281437    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.514652    0.029726   16.411956    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820373    2.301322   16.409165    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.116014    3.074634   18.584151    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.803010    0.786813   18.537620    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.103813    1.499025   20.594293    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432013    3.790953   20.785091    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.183661    4.575442   10.065466    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.456487    5.315917   12.151745    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.758334    6.085176   14.270513    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.129825    4.565563   16.397812    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.420016    5.290022   18.551686    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.770455    6.060517   20.596677    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.205073    2.447038   22.640783    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.748663    3.994982    8.085531    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.417165    4.240148   25.859867    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.447082    0.249379    4.573108    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.337066    5.328193    5.343226    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.530780   -0.651140   26.297397    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.815243    5.117595   22.592932    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.881608    0.650534    8.026693    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.566053    5.043456    4.578728    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.683948   -1.130640   22.549119    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.105132    2.115433   22.521963    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.208689    3.747353    8.141409    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.380661    0.746485    8.163117    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.116596    7.006675   25.545182    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.778064    3.509744   26.777353    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.859983    3.767068    4.126882    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:28:56 -4669.453018  -2.72
iter:   2 20:29:54 -4669.622178  -3.12  -2.59
iter:   3 20:30:51 -4669.243943  -3.81  -2.50
iter:   4 20:31:48 -4669.237097  -4.28  -3.08
iter:   5 20:32:45 -4669.235325c -4.96  -3.33
iter:   6 20:33:42 -4669.234368c -5.63  -3.42
iter:   7 20:34:40 -4669.235784c -4.68  -3.50
iter:   8 20:35:37 -4669.233685c -5.23  -3.79
iter:   9 20:36:33 -4669.233588c -5.78  -4.03c
iter:  10 20:37:30 -4669.233620c -6.33  -4.10c
iter:  11 20:38:27 -4669.233583c -6.37  -4.22c
iter:  12 20:39:26 -4669.233529c -6.97  -4.33c
iter:  13 20:40:20 -4669.233522c -7.84c -4.48c

Converged after 13 iterations.

Dipole moment: (-17.381107, -26.081900, 0.067376) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +507.162195
Potential:     -537.113908
External:        +0.000000
XC:            -4638.400424
Entropy (-ST):   -0.509134
Local:           -0.626818
--------------------------
Free energy:   -4669.488089
Extrapolated:  -4669.233522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.27278    1.16620
  0   352      1.37552    0.66724
  0   353      1.39896    0.56736
  0   354      1.47631    0.30901

  1   351      0.76164    1.99142
  1   352      0.78311    1.98937
  1   353      1.16247    1.61649
  1   354      1.19771    1.49534


Fermi level: 1.30634

No gap

Forces in eV/Ang:
  0 Cu   -0.00452    0.00001    0.00603
  1 Cu    0.00525    0.00101    0.01314
  2 Cu   -0.00866    0.00469    0.00691
  3 Cu    0.00005    0.00158    0.00967
  4 Cu   -0.00113    0.00281    0.01242
  5 Cu   -0.00451   -0.00007    0.00059
  6 Cu    0.01044    0.00694    0.00992
  7 Cu    0.00532    0.00527    0.01391
  8 Cu    0.00732   -0.01150    0.00856
  9 Cu   -0.00013   -0.00010   -0.00031
 10 Cu    0.00560    0.00174   -0.00041
 11 Cu   -0.00092   -0.00247    0.00074
 12 Cu    0.00842   -0.00248   -0.00489
 13 Cu    0.01479   -0.00491   -0.00371
 14 Cu   -0.00783   -0.00253   -0.01073
 15 Cu    0.01714   -0.00155    0.00028
 16 Cu    0.00325    0.00140   -0.02076
 17 Cu    0.01097   -0.00119   -0.01652
 18 Cu    0.00370   -0.01006    0.00339
 19 Cu   -0.00302    0.00106    0.00234
 20 Cu    0.00532    0.01265    0.01074
 21 Cu    0.00807   -0.00367    0.00058
 22 Cu    0.00340    0.02310    0.01362
 23 Cu    0.00034   -0.00620   -0.00205
 24 Cu   -0.00766    0.00317    0.01636
 25 Cu   -0.00796   -0.00779    0.01269
 26 Cu    0.00273   -0.01640   -0.00856
 27 Cu    0.00544    0.00840   -0.01169
 28 Cu   -0.00998   -0.01064   -0.00028
 29 Cu    0.00026   -0.00717   -0.00137
 30 Cu   -0.00475   -0.00193   -0.00618
 31 Cu   -0.01421   -0.00579   -0.01730
 32 Cu    0.00012    0.00691   -0.01604
 33 Cu   -0.00676   -0.00592   -0.01221
 34 Cu   -0.00011    0.00045   -0.01036
 35 Cu   -0.00442    0.00224    0.00030
 36 Cu   -0.02224    0.01106   -0.00254
 37 Cu   -0.00829    0.00830   -0.01512
 38 Cu   -0.00036    0.00188   -0.00606
 39 Cu   -0.00513   -0.01068    0.00104
 40 Cu    0.00829    0.00655    0.01276
 41 Cu   -0.00962   -0.00959    0.00246
 42 Cu   -0.02052   -0.01182   -0.00657
 43 Cu    0.00349    0.00263   -0.00313
 44 Cu    0.00172    0.00432   -0.01630
 45 Cu   -0.00203   -0.00188    0.00034
 46 Cu    0.00611    0.00704    0.01361
 47 Cu   -0.00560   -0.00929    0.02323
 48 Cu   -0.00347    0.00915   -0.01192
 49 Cu   -0.00977   -0.00816   -0.00066
 50 Cu    0.00513   -0.00622    0.00336
 51 Cu   -0.00765    0.00066   -0.00506
 52 Cu    0.00690    0.00485   -0.00287
 53 Cu   -0.01914   -0.00472    0.02358
 54 Cl    0.00207    0.00950   -0.00257
 55 Cl    0.00992    0.00303   -0.01452
 56 Cl   -0.01915   -0.01688    0.02499
 57 Cl    0.00581    0.04263   -0.01561
 58 Cl    0.02553    0.05244    0.02131
 59 Cl   -0.00554    0.00025    0.01224
 60 Cl   -0.01822   -0.00069    0.03311
 61 Cl    0.04102   -0.02987   -0.00274
 62 Cl   -0.02034   -0.01519    0.01851
 63 Cl    0.00458    0.00201    0.00251
 64 Cl    0.00097    0.00248    0.01084
 65 Cl   -0.00487    0.01245   -0.00367
 66 Cl    0.01218    0.02122   -0.00467
 67 Cl    0.01134    0.01329    0.01642
 68 Cl   -0.00455   -0.01812   -0.04566
 69 Cl   -0.01298   -0.05004   -0.02045

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.930052    0.017647    9.947082    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.226054    2.280075    9.877694    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.290127    0.001129   10.073003    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.612730    2.293016   10.027158    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.919677    3.032454   12.122977    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.622029    0.786470   12.150369    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.516655    3.049929   12.079756    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.200653    0.804414   12.100103    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517316    1.549516   14.265964    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.829142    3.816286   14.251457    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.906162    1.550996   14.289748    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.217626    3.811181   14.266439    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895207    0.025956   16.403025    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199100    2.301637   16.435430    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276735    0.029149   16.414781    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578451    2.303883   16.432901    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.884219    3.068450   18.596064    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587313    0.780936   18.531202    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.517758    3.055314   18.588727    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.195860    0.767100   18.546786    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.520325    1.509020   20.672959    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.828015    3.782671   20.784493    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.855266    1.508450   20.638853    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.203554    3.820747   20.749451    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530076    4.563035    9.892033    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.886103    4.570030   10.093850    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.239609    5.318486   12.139622    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.817049    5.328017   12.096603    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.140362    6.087998   14.252811    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.523790    6.080492   14.276841    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.515717    4.561098   16.415559    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896690    4.564986   16.410197    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196050    5.294382   18.542261    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.836634    5.300825   18.557121    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.116337    6.058919   20.678856    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.507998    6.097136   20.582701    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.563655    0.013681   10.076942    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.855588    2.266890    9.999537    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.156063    3.047035   12.146096    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.844801    0.806089   12.135424    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.140474    1.545127   14.279208    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.455425    3.812686   14.279096    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.513449    0.027481   16.411330    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820132    2.299778   16.411700    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.117587    3.075002   18.583359    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802391    0.786679   18.539402    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.105334    1.498551   20.594396    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.434268    3.791329   20.783519    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.182135    4.579002   10.064534    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.456161    5.317633   12.149606    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.758032    6.083857   14.267977    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128705    4.564357   16.396237    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.421579    5.290267   18.549398    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.771217    6.061068   20.595155    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.203240    2.450459   22.639238    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.751055    3.991459    8.086963    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.418747    4.238115   25.849958    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.445624    0.257243    4.583353    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.346660    5.331131    5.361284    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.529159   -0.648391   26.292119    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.813817    5.120844   22.595518    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.900439    0.643329    8.012766    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.552729    5.049696    4.599659    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.685360   -1.133736   22.546610    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.100774    2.114320   22.522144    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.208362    3.750901    8.139085    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.385886    0.752588    8.165204    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.119840    7.005632   25.551439    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.775950    3.506454   26.757857    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.846892    3.753739    4.157654    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:42:10 -4669.259525  -3.36
iter:   2 20:43:07 -4669.254957  -4.23  -3.04
iter:   3 20:44:00 -4669.242946c -4.83  -3.10
iter:   4 20:44:54 -4669.239049c -5.29  -3.26
iter:   5 20:45:46 -4669.237450c -4.84  -3.44
iter:   6 20:46:39 -4669.237272c -5.08  -3.70
iter:   7 20:47:33 -4669.237618c -5.86  -3.94
iter:   8 20:48:26 -4669.236728c -5.29  -3.99
iter:   9 20:49:21 -4669.236733c -6.42  -4.29c
iter:  10 20:50:15 -4669.236702c -6.56  -4.45c
iter:  11 20:51:08 -4669.236714c -7.05  -4.49c
iter:  12 20:52:02 -4669.236696c -7.33  -4.48c
iter:  13 20:52:55 -4669.236684c -7.34  -4.76c
iter:  14 20:53:50 -4669.236683c -8.16c -5.04c

Converged after 14 iterations.

Dipole moment: (-17.528922, -26.126687, 0.088312) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.878793
Potential:     -536.868966
External:        +0.000000
XC:            -4638.362492
Entropy (-ST):   -0.509230
Local:           -0.629404
--------------------------
Free energy:   -4669.491298
Extrapolated:  -4669.236683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.26692    1.16681
  0   352      1.36935    0.66915
  0   353      1.39353    0.56610
  0   354      1.47014    0.31014

  1   351      0.75675    1.99135
  1   352      0.77719    1.98939
  1   353      1.15605    1.61861
  1   354      1.19095    1.49921


Fermi level: 1.30060

No gap

Forces in eV/Ang:
  0 Cu    0.00260    0.01245   -0.00705
  1 Cu   -0.00016   -0.01613   -0.01009
  2 Cu   -0.01094    0.00233    0.00683
  3 Cu   -0.00399    0.00453    0.00120
  4 Cu   -0.00062   -0.00579    0.01063
  5 Cu   -0.00005   -0.00126   -0.00107
  6 Cu    0.00727    0.00878    0.01128
  7 Cu    0.00820    0.00752    0.01555
  8 Cu    0.00473   -0.01016    0.00509
  9 Cu   -0.00187   -0.00137   -0.00346
 10 Cu    0.00577   -0.00230   -0.00130
 11 Cu   -0.00399    0.00054    0.00276
 12 Cu    0.00300   -0.00104   -0.00284
 13 Cu    0.01286   -0.00253   -0.00250
 14 Cu   -0.00645   -0.00044   -0.00579
 15 Cu    0.01544   -0.00217    0.00415
 16 Cu    0.00300   -0.00014   -0.01073
 17 Cu    0.01032    0.00037   -0.00181
 18 Cu    0.00394   -0.00740   -0.00003
 19 Cu    0.00062    0.00135    0.00049
 20 Cu    0.00179    0.01063    0.00031
 21 Cu    0.00410    0.00035    0.00822
 22 Cu    0.00175    0.01564    0.01431
 23 Cu   -0.00269   -0.01255   -0.00764
 24 Cu   -0.00200   -0.00198    0.00806
 25 Cu   -0.01362    0.00205    0.00261
 26 Cu    0.00126   -0.01269   -0.00965
 27 Cu    0.00225    0.00915   -0.01254
 28 Cu   -0.00867   -0.01371   -0.00304
 29 Cu   -0.00141   -0.00698   -0.00412
 30 Cu   -0.00488   -0.00059   -0.00392
 31 Cu   -0.00802   -0.00499   -0.00462
 32 Cu   -0.00091    0.00475   -0.00948
 33 Cu   -0.00552   -0.00386   -0.00672
 34 Cu    0.00101    0.00461   -0.00986
 35 Cu   -0.00279    0.00900    0.00452
 36 Cu   -0.01694    0.00783    0.01286
 37 Cu   -0.00435    0.00780   -0.01747
 38 Cu   -0.00158   -0.00601   -0.00153
 39 Cu   -0.00835   -0.01277    0.00502
 40 Cu    0.01043    0.00137    0.00769
 41 Cu   -0.00488   -0.00349    0.00506
 42 Cu   -0.01318   -0.00525   -0.00326
 43 Cu    0.00277    0.00324   -0.00733
 44 Cu    0.00114   -0.00100   -0.01572
 45 Cu    0.00060   -0.00002   -0.00715
 46 Cu    0.00902    0.00573    0.00621
 47 Cu   -0.00760   -0.01038    0.01866
 48 Cu   -0.00174   -0.00169   -0.02238
 49 Cu   -0.00945   -0.00207   -0.00621
 50 Cu    0.00530   -0.00201    0.00375
 51 Cu   -0.00404   -0.00137   -0.00045
 52 Cu    0.00190    0.00134   -0.00274
 53 Cu   -0.01586   -0.00694    0.02196
 54 Cl    0.00022    0.00528   -0.00144
 55 Cl    0.00415    0.00910    0.00371
 56 Cl    0.00759   -0.01161    0.00636
 57 Cl    0.00900    0.01428   -0.01290
 58 Cl    0.02180    0.04474    0.02670
 59 Cl   -0.03204   -0.01788    0.02099
 60 Cl   -0.02101   -0.00193    0.01058
 61 Cl    0.02591   -0.00580    0.01697
 62 Cl   -0.01271   -0.02145    0.00613
 63 Cl    0.00044    0.00570    0.00529
 64 Cl    0.00896    0.00354    0.00903
 65 Cl   -0.00034    0.02230    0.00780
 66 Cl    0.01208    0.01678   -0.00196
 67 Cl    0.03081    0.02759    0.00305
 68 Cl    0.00582   -0.00769   -0.03900
 69 Cl   -0.01298   -0.04363   -0.03551

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.928531    0.017926    9.950213    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.227366    2.280196    9.876504    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.286799    0.001721   10.070618    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.613278    2.293196   10.031492    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.919923    3.032519   12.125006    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.620120    0.785607   12.151670    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.518882    3.049078   12.080183    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.201181    0.805447   12.100145    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.519216    1.546942   14.266225    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828057    3.815438   14.251432    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.907379    1.551266   14.289003    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.218091    3.809523   14.265441    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896474    0.025673   16.401503    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203278    2.300242   16.434039    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274760    0.029038   16.412534    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581438    2.303031   16.430783    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.887112    3.068907   18.589780    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.589380    0.780362   18.527702    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.519895    3.053292   18.590405    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.196923    0.766813   18.546850    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.523026    1.509967   20.677826    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.830994    3.782872   20.784835    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.856748    1.513226   20.636703    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.205843    3.821541   20.747517    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.527751    4.564591    9.893645    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.884210    4.569022   10.094829    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.240242    5.316082   12.137771    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.817688    5.328440   12.095914    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.138751    6.087208   14.251439    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.523472    6.079896   14.276972    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.513653    4.560944   16.414435    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894362    4.563519   16.404307    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.195976    5.295633   18.538642    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.836650    5.298531   18.553473    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.116050    6.059872   20.673332    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509607    6.096447   20.580650    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.560428    0.014371   10.076196    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.853798    2.268750    9.993021    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.154624    3.046676   12.143627    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.843992    0.803886   12.133134    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.140498    1.545891   14.280505    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.452796    3.811082   14.277544    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511406    0.025289   16.409681    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821311    2.299980   16.412890    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.121302    3.075330   18.580511    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802937    0.786853   18.539861    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.108208    1.498642   20.594278    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435083    3.791015   20.783130    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.180427    4.580260   10.060840    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.454851    5.317929   12.148101    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.758432    6.082436   14.266637    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126869    4.563777   16.393808    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.424276    5.290821   18.546498    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.770613    6.060767   20.597242    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.197618    2.451468   22.638871    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.750901    3.995967    8.085439    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.426771    4.240071   25.834913    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.446440    0.260717    4.598926    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.353979    5.336820    5.377901    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.522763   -0.650111   26.295441    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.809542    5.125640   22.599637    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.915774    0.641924    8.010410    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.545685    5.051201    4.630880    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.681385   -1.140211   22.543531    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.100680    2.115188   22.523287    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.206885    3.756705    8.137012    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.388315    0.758614    8.166491    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.118808    7.005674   25.565511    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.775388    3.505216   26.722519    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.830524    3.742290    4.185803    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:55:14 -4669.331579  -3.23
iter:   2 20:56:04 -4669.366836  -3.58  -2.78
iter:   3 20:56:55 -4669.245666c -4.21  -2.73
iter:   4 20:57:49 -4669.242107c -5.47  -3.24
iter:   5 20:58:43 -4669.240594c -4.78  -3.41
iter:   6 20:59:32 -4669.240241c -5.19  -3.66
iter:   7 21:00:25 -4669.240464c -5.63  -3.81
iter:   8 21:01:19 -4669.239702c -5.73  -3.96
iter:   9 21:02:12 -4669.239635c -6.43  -4.25c
iter:  10 21:03:06 -4669.239611c -6.60  -4.34c
iter:  11 21:03:59 -4669.239615c -7.63c -4.50c

Converged after 11 iterations.

Dipole moment: (-17.903404, -26.155960, 0.093219) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.573915
Potential:     -536.619817
External:        +0.000000
XC:            -4638.307360
Entropy (-ST):   -0.509453
Local:           -0.631626
--------------------------
Free energy:   -4669.494341
Extrapolated:  -4669.239615

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.26508    1.16588
  0   352      1.36696    0.67075
  0   353      1.39167    0.56542
  0   354      1.46745    0.31186

  1   351      0.75533    1.99129
  1   352      0.77447    1.98947
  1   353      1.15400    1.61866
  1   354      1.18805    1.50244


Fermi level: 1.29857

No gap

Forces in eV/Ang:
  0 Cu   -0.00399    0.01917   -0.01230
  1 Cu   -0.01236   -0.01158   -0.01433
  2 Cu   -0.00046    0.00458    0.00927
  3 Cu   -0.00679    0.00204   -0.00926
  4 Cu   -0.00229   -0.00626    0.00249
  5 Cu    0.00125   -0.00087   -0.00239
  6 Cu    0.00249    0.00648    0.00403
  7 Cu    0.00329    0.00614    0.01657
  8 Cu    0.00099   -0.00431    0.00239
  9 Cu   -0.00131   -0.00070   -0.00679
 10 Cu    0.00270   -0.00811    0.00145
 11 Cu   -0.00576    0.00324    0.00326
 12 Cu   -0.00603   -0.00180    0.00039
 13 Cu    0.00174    0.00123    0.00106
 14 Cu   -0.00003   -0.00017    0.00215
 15 Cu    0.00562   -0.00267    0.00588
 16 Cu   -0.00062    0.00081    0.00859
 17 Cu    0.00354    0.00311    0.01140
 18 Cu    0.00148    0.00115   -0.00614
 19 Cu    0.00336    0.00321   -0.00269
 20 Cu   -0.00387    0.00445   -0.01035
 21 Cu   -0.00708    0.00967    0.01499
 22 Cu    0.00206   -0.00186    0.01301
 23 Cu   -0.00452   -0.01084   -0.00619
 24 Cu   -0.00122   -0.00499    0.00115
 25 Cu   -0.00643    0.00171   -0.01030
 26 Cu   -0.00082   -0.00174   -0.00443
 27 Cu   -0.00012    0.00496   -0.00824
 28 Cu   -0.00133   -0.01374   -0.00239
 29 Cu   -0.00244   -0.00548   -0.00693
 30 Cu   -0.00014   -0.00249   -0.00097
 31 Cu    0.00309   -0.00242    0.01414
 32 Cu   -0.00125    0.00027    0.00316
 33 Cu   -0.00259    0.00141    0.00103
 34 Cu    0.00224    0.00499   -0.00152
 35 Cu   -0.00052    0.00803    0.01653
 36 Cu   -0.00653    0.00161    0.02901
 37 Cu    0.00270    0.00016   -0.00242
 38 Cu   -0.00192   -0.00684    0.00186
 39 Cu   -0.00124   -0.00206    0.00885
 40 Cu    0.00856   -0.00577   -0.00469
 41 Cu    0.00246    0.00422    0.00051
 42 Cu   -0.00014    0.00220    0.00308
 43 Cu    0.00107   -0.00006   -0.00854
 44 Cu   -0.00311   -0.00598   -0.00525
 45 Cu    0.00273   -0.00224   -0.00455
 46 Cu    0.00667   -0.00001   -0.00626
 47 Cu   -0.00302   -0.00647    0.00670
 48 Cu    0.00321   -0.00488   -0.00776
 49 Cu   -0.00744   -0.00697   -0.00298
 50 Cu    0.00208   -0.00198   -0.00209
 51 Cu    0.00215   -0.00451    0.00632
 52 Cu   -0.00448   -0.00284    0.00073
 53 Cu   -0.00210   -0.00155    0.00079
 54 Cl    0.00198    0.00023    0.00371
 55 Cl    0.00509   -0.00692    0.03074
 56 Cl   -0.00763   -0.02153    0.00465
 57 Cl    0.00783   -0.01710   -0.00510
 58 Cl    0.03130   -0.02592   -0.02008
 59 Cl    0.00521    0.00280    0.02134
 60 Cl   -0.01383   -0.00011   -0.03391
 61 Cl   -0.00589    0.02155    0.00085
 62 Cl   -0.01894    0.00474    0.01667
 63 Cl   -0.00946    0.01886    0.01459
 64 Cl    0.00496    0.00145    0.00582
 65 Cl   -0.00814    0.01861   -0.00900
 66 Cl    0.02401    0.01347    0.01223
 67 Cl    0.02427    0.02584    0.02086
 68 Cl   -0.03889   -0.02924   -0.03948
 69 Cl   -0.02180   -0.03011   -0.01165

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.923770    0.017931    9.959331    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.227683    2.278047    9.872338    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.281886    0.000622   10.070647    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.613809    2.291826   10.040424    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.922070    3.030166   12.129519    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.616901    0.782514   12.156723    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.523997    3.046511   12.081126    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202902    0.805341   12.101954    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.522290    1.541106   14.266729    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.827690    3.812100   14.252353    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.909720    1.548818   14.289178    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.219848    3.805749   14.265717    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897508    0.024240   16.399823    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208645    2.297690   16.432823    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271136    0.027646   16.409341    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585130    2.301104   16.427594    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891350    3.070905   18.581051    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591778    0.780381   18.522112    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.522434    3.051502   18.593844    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199254    0.767056   18.546700    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.525476    1.513260   20.685974    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.835339    3.785792   20.787198    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.859526    1.519696   20.631638    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.209784    3.823508   20.746047    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.524687    4.564191    9.897409    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.881703    4.564844   10.096671    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.242474    5.310463   12.136292    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.819577    5.327415   12.096919    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.137607    6.082841   14.249652    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.523765    6.076556   14.278722    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.511232    4.559065   16.414220    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891675    4.560657   16.396896    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196134    5.298243   18.533902    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.836700    5.296515   18.548843    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.116850    6.061715   20.665281    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.513071    6.096518   20.579236    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.554838    0.013053   10.073496    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.852077    2.269475    9.981295    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.152949    3.043842   12.141026    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.842517    0.799137   12.129499    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.140685    1.544464   14.282380    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.450777    3.807722   14.274766    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508135    0.021776   16.407358    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821886    2.298920   16.414728    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126072    3.076556   18.574849    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.803166    0.787934   18.539961    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.113555    1.500062   20.592104    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.438043    3.790918   20.779259    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.178335    4.580310   10.056791    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.453705    5.316394   12.145222    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.759856    6.078699   14.263865    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124766    4.561796   16.391126    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.428300    5.292340   18.541223    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.771034    6.062908   20.597663    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.184229    2.458129   22.635324    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.751933    4.010534    8.085637    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.439454    4.246455   25.797565    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.450371    0.264258    4.630870    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.366439    5.352836    5.393627    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.514370   -0.649638   26.302941    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.798400    5.135523   22.603473    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.937423    0.653483    8.005784    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.531232    5.052595    4.701062    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.672761   -1.147167   22.538163    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.096040    2.115802   22.526010    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.205657    3.769363    8.131716    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.395864    0.771748    8.172462    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.122795    7.003509   25.592894    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.765618    3.494577   26.631953    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.795744    3.720191    4.238113    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:05:23 -4669.445734  -2.67
iter:   2 21:06:16 -4669.465492  -3.25  -2.59
iter:   3 21:07:10 -4669.264937c -3.86  -2.58
iter:   4 21:08:14 -4669.251021c -5.05  -2.96
iter:   5 21:09:31 -4669.243927c -4.25  -3.12
iter:   6 21:10:31 -4669.242382c -4.78  -3.39
iter:   7 21:11:23 -4669.243972c -4.93  -3.56
iter:   8 21:12:16 -4669.241214c -5.30  -3.71
iter:   9 21:13:10 -4669.240802c -5.54  -3.97
iter:  10 21:14:02 -4669.240809c -6.12  -4.09c
iter:  11 21:14:55 -4669.241013c -6.41  -4.19c
iter:  12 21:15:47 -4669.240752c -6.51  -4.04c
iter:  13 21:16:38 -4669.240741c -7.67c -4.48c

Converged after 13 iterations.

Dipole moment: (-18.120485, -25.578223, 0.104976) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.445620
Potential:     -536.508780
External:        +0.000000
XC:            -4638.295034
Entropy (-ST):   -0.509848
Local:           -0.627623
--------------------------
Free energy:   -4669.495665
Extrapolated:  -4669.240741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.26510    1.16610
  0   352      1.36527    0.67861
  0   353      1.39177    0.56527
  0   354      1.46639    0.31481

  1   351      0.75618    1.99122
  1   352      0.77371    1.98955
  1   353      1.15517    1.61522
  1   354      1.18732    1.50539


Fermi level: 1.29863

No gap

Forces in eV/Ang:
  0 Cu   -0.00214    0.01586   -0.01534
  1 Cu   -0.01867   -0.00516   -0.00953
  2 Cu    0.00863    0.00796   -0.00603
  3 Cu   -0.01191    0.00740   -0.01731
  4 Cu   -0.00486   -0.00595   -0.01319
  5 Cu    0.00972   -0.00070   -0.00671
  6 Cu   -0.01049   -0.00003   -0.01174
  7 Cu   -0.00505    0.00248    0.00854
  8 Cu   -0.00388    0.00517   -0.00408
  9 Cu   -0.00180   -0.00170   -0.01283
 10 Cu    0.00050   -0.01068    0.00019
 11 Cu   -0.00725    0.00149   -0.00323
 12 Cu   -0.01324   -0.00353    0.00298
 13 Cu   -0.01169    0.00292    0.00205
 14 Cu    0.00967    0.00089    0.00977
 15 Cu   -0.00488   -0.00306    0.00349
 16 Cu   -0.00304   -0.00344    0.03196
 17 Cu    0.00083    0.00254    0.03227
 18 Cu    0.00235    0.01205   -0.00868
 19 Cu    0.00198    0.00455   -0.00602
 20 Cu   -0.00248   -0.00327   -0.02338
 21 Cu   -0.01395    0.00815    0.01156
 22 Cu    0.00604   -0.01763    0.00839
 23 Cu   -0.01044   -0.00688   -0.00739
 24 Cu    0.00449   -0.00493   -0.00889
 25 Cu   -0.00834    0.01085   -0.01110
 26 Cu   -0.00532    0.00784    0.00218
 27 Cu   -0.00342   -0.00096   -0.00838
 28 Cu    0.00722   -0.00831   -0.00188
 29 Cu   -0.00431   -0.00426   -0.01536
 30 Cu    0.00573   -0.00139   -0.00019
 31 Cu    0.01401    0.00188    0.02844
 32 Cu    0.00316   -0.00656    0.02116
 33 Cu    0.00202    0.00618    0.01480
 34 Cu    0.00694    0.00711    0.00041
 35 Cu   -0.00449    0.01654   -0.00193
 36 Cu    0.00246   -0.00256    0.03327
 37 Cu    0.00521   -0.00664    0.00798
 38 Cu   -0.00219   -0.00347    0.00338
 39 Cu    0.00440    0.01159    0.01323
 40 Cu    0.00618   -0.00930   -0.01976
 41 Cu    0.00743    0.00754   -0.00519
 42 Cu    0.01759    0.00768    0.00437
 43 Cu    0.00368   -0.00342   -0.01477
 44 Cu   -0.00770   -0.01045    0.01423
 45 Cu    0.00631   -0.00333    0.00170
 46 Cu   -0.00236   -0.00351   -0.01830
 47 Cu    0.00012    0.00564   -0.00620
 48 Cu    0.00216   -0.00588    0.00167
 49 Cu   -0.00666   -0.01234   -0.00043
 50 Cu   -0.00438   -0.00297   -0.00951
 51 Cu    0.00943   -0.00757    0.00648
 52 Cu   -0.01480   -0.00902    0.00672
 53 Cu    0.00671   -0.00381   -0.00612
 54 Cl   -0.01088   -0.00858   -0.00057
 55 Cl    0.01126   -0.01957    0.03201
 56 Cl   -0.01597   -0.02617    0.04324
 57 Cl    0.00658   -0.04468   -0.01756
 58 Cl    0.02642   -0.02807   -0.03647
 59 Cl    0.01940    0.00855   -0.00107
 60 Cl   -0.02072   -0.00672   -0.03048
 61 Cl    0.00377    0.03788   -0.00471
 62 Cl   -0.01586    0.02678   -0.00756
 63 Cl    0.00602    0.02992    0.00261
 64 Cl    0.00899    0.00207   -0.00635
 65 Cl   -0.00830    0.00286    0.00408
 66 Cl    0.01712   -0.00144    0.02187
 67 Cl   -0.00692    0.00813    0.01342
 68 Cl   -0.00667   -0.01547   -0.03712
 69 Cl   -0.01367    0.01251   -0.00475

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.925607    0.017929    9.955812    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.227561    2.278877    9.873945    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.283782    0.001046   10.070636    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.613604    2.292355   10.036977    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.921242    3.031074   12.127778    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.618143    0.783707   12.154773    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.522023    3.047502   12.080762    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202238    0.805382   12.101256    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.521104    1.543358   14.266535    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.827832    3.813388   14.251998    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.908817    1.549763   14.289111    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.219170    3.807206   14.265610    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897109    0.024793   16.400471    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206574    2.298675   16.433292    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272535    0.028184   16.410573    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583705    2.301848   16.428824    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889714    3.070134   18.584420    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.590853    0.780374   18.524269    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.521455    3.052193   18.592517    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.198354    0.766962   18.546758    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.524531    1.511989   20.682829    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.833662    3.784665   20.786286    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.858454    1.517199   20.633593    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.208263    3.822749   20.746614    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.525869    4.564345    9.895956    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.882670    4.566456   10.095960    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.241612    5.312631   12.136863    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.818848    5.327811   12.096531    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.138049    6.084526   14.250342    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.523652    6.077845   14.278046    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.512166    4.559790   16.414303    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892712    4.561762   16.399756    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196073    5.297236   18.535731    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.836681    5.297293   18.550630    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.116541    6.061004   20.668388    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511734    6.096491   20.579782    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.556995    0.013562   10.074538    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.852742    2.269195    9.985820    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.153595    3.044936   12.142030    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.843086    0.800970   12.130902    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.140613    1.545015   14.281657    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.451556    3.809019   14.275838    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509397    0.023132   16.408255    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821664    2.299329   16.414018    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.124231    3.076083   18.577034    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.803077    0.787517   18.539922    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.111491    1.499514   20.592943    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436901    3.790955   20.780753    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.179142    4.580291   10.058354    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.454147    5.316986   12.146333    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.759306    6.080141   14.264935    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125577    4.562561   16.392161    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.426747    5.291753   18.543259    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.770872    6.062082   20.597501    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.189396    2.455558   22.636693    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.751535    4.004912    8.085560    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.434559    4.243991   25.811978    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.448854    0.262891    4.618542    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.361630    5.346655    5.387558    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.517609   -0.649820   26.300046    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.802700    5.131709   22.601993    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.929068    0.649022    8.007570    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.536809    5.052057    4.673977    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.676089   -1.144482   22.540234    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.097831    2.115565   22.524959    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.206131    3.764478    8.133760    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.392951    0.766679    8.170158    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.121256    7.004345   25.582326    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.769388    3.498683   26.666905    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.809166    3.728720    4.217925    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:18:03 -4669.263133  -3.50
iter:   2 21:18:57 -4669.260387  -4.25  -3.07
iter:   3 21:19:48 -4669.245772c -4.81  -3.09
iter:   4 21:20:41 -4669.242751c -5.77  -3.33
iter:   5 21:21:34 -4669.241666c -5.12  -3.53
iter:   6 21:22:24 -4669.241415c -5.60  -3.78
iter:   7 21:23:16 -4669.241404c -6.13  -3.93
iter:   8 21:24:08 -4669.241169c -6.23  -4.09c
iter:   9 21:24:54 -4669.241155c -6.82  -4.42c
iter:  10 21:25:46 -4669.241154c -7.22  -4.52c
iter:  11 21:26:39 -4669.241156c -7.80c -4.59c

Converged after 11 iterations.

Dipole moment: (-18.026546, -25.801953, 0.100624) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.494145
Potential:     -536.554697
External:        +0.000000
XC:            -4638.302354
Entropy (-ST):   -0.509682
Local:           -0.623409
--------------------------
Free energy:   -4669.495997
Extrapolated:  -4669.241156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.26606    1.16613
  0   352      1.36690    0.67563
  0   353      1.39267    0.56555
  0   354      1.46782    0.31361

  1   351      0.75677    1.99126
  1   352      0.77506    1.98951
  1   353      1.15573    1.61652
  1   354      1.18860    1.50425


Fermi level: 1.29960

No gap

Forces in eV/Ang:
  0 Cu   -0.00253    0.01645   -0.01289
  1 Cu   -0.01717   -0.00808   -0.00983
  2 Cu    0.00479    0.00562    0.00047
  3 Cu   -0.00849    0.00623   -0.01211
  4 Cu   -0.00398   -0.00673   -0.00708
  5 Cu    0.00712   -0.00102   -0.00504
  6 Cu   -0.00561    0.00282   -0.00497
  7 Cu   -0.00228    0.00285    0.01160
  8 Cu   -0.00182    0.00077   -0.00383
  9 Cu   -0.00164   -0.00177   -0.01192
 10 Cu    0.00223   -0.00965   -0.00103
 11 Cu   -0.00629    0.00108   -0.00237
 12 Cu   -0.00984   -0.00367   -0.00170
 13 Cu   -0.00566    0.00142   -0.00093
 14 Cu    0.00545    0.00009    0.00344
 15 Cu   -0.00022   -0.00255    0.00113
 16 Cu   -0.00195   -0.00210    0.02236
 17 Cu    0.00296    0.00286    0.02493
 18 Cu    0.00279    0.00811   -0.00725
 19 Cu    0.00280    0.00348   -0.00428
 20 Cu   -0.00320    0.00091   -0.01661
 21 Cu   -0.00991    0.00887    0.01304
 22 Cu    0.00499   -0.01072    0.00935
 23 Cu   -0.00786   -0.00853   -0.00695
 24 Cu    0.00279   -0.00461   -0.00301
 25 Cu   -0.00976    0.00632   -0.00977
 26 Cu   -0.00317    0.00245   -0.00040
 27 Cu   -0.00206    0.00086   -0.00886
 28 Cu    0.00406   -0.01093   -0.00370
 29 Cu   -0.00367   -0.00585   -0.01422
 30 Cu    0.00381   -0.00213   -0.00317
 31 Cu    0.00923   -0.00030    0.01854
 32 Cu    0.00151   -0.00367    0.01361
 33 Cu    0.00134    0.00390    0.00991
 34 Cu    0.00466    0.00635   -0.00168
 35 Cu   -0.00146    0.01370    0.00378
 36 Cu   -0.00331   -0.00226    0.03062
 37 Cu    0.00350   -0.00309    0.00365
 38 Cu   -0.00174   -0.00481    0.00265
 39 Cu    0.00144    0.00556    0.01328
 40 Cu    0.00714   -0.00794   -0.01653
 41 Cu    0.00519    0.00523   -0.00525
 42 Cu    0.01060    0.00497    0.00106
 43 Cu    0.00284   -0.00222   -0.01491
 44 Cu   -0.00449   -0.00794    0.00576
 45 Cu    0.00453   -0.00333   -0.00111
 46 Cu    0.00299   -0.00089   -0.01226
 47 Cu   -0.00061    0.00065    0.00104
 48 Cu    0.00247   -0.00466   -0.00282
 49 Cu   -0.00789   -0.01066   -0.00186
 50 Cu   -0.00185   -0.00352   -0.00940
 51 Cu    0.00658   -0.00675    0.00245
 52 Cu   -0.01141   -0.00654    0.00238
 53 Cu    0.00404   -0.00350   -0.00161
 54 Cl   -0.00805   -0.00117    0.00130
 55 Cl    0.00970   -0.01052    0.02973
 56 Cl    0.02993   -0.00727    0.01179
 57 Cl    0.00690   -0.03248   -0.01580
 58 Cl    0.01123    0.00761    0.00279
 59 Cl   -0.00330   -0.00440    0.00226
 60 Cl   -0.02426   -0.00283   -0.02563
 61 Cl    0.00824    0.02942    0.00246
 62 Cl   -0.00580    0.02208   -0.01906
 63 Cl    0.00151    0.01776    0.01062
 64 Cl    0.00459   -0.00018   -0.00155
 65 Cl   -0.00104    0.01536    0.00972
 66 Cl    0.02913    0.00668    0.01119
 67 Cl   -0.01184    0.00980   -0.00135
 68 Cl    0.03406    0.00435   -0.02682
 69 Cl   -0.00703    0.03539   -0.00186

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.925784    0.019004    9.953816    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.226455    2.277680    9.873097    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.283781    0.001129   10.071957    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.612595    2.292730   10.036105    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.920677    3.030024   12.127814    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.618960    0.783378   12.154142    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.522001    3.048016   12.081105    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202235    0.806156   12.103470    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.521623    1.542718   14.266878    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.827626    3.813165   14.250400    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.909706    1.548580   14.289472    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.218460    3.807013   14.265764    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896420    0.024269   16.400278    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206975    2.298990   16.433115    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273018    0.027972   16.410329    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584995    2.301529   16.429648    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889100    3.070612   18.586044    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591733    0.780592   18.526332    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.521677    3.053031   18.591056    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.198128    0.767705   18.546324    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.524618    1.512921   20.680055    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.832385    3.785891   20.788141    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.859268    1.517306   20.636587    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.206792    3.821386   20.745249    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.525536    4.563782    9.896783    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.881422    4.566162   10.095877    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.240990    5.311744   12.136995    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.818835    5.328553   12.094360    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.137848    6.082718   14.249727    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.523644    6.076954   14.276316    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.512485    4.559764   16.413637    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893102    4.561929   16.401175    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.195945    5.297703   18.537005    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.835963    5.297798   18.551946    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.117229    6.061833   20.668817    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511159    6.097751   20.581581    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.556308    0.013102   10.079835    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.852714    2.268658    9.986638    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.153364    3.043991   12.142103    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.843427    0.800554   12.133890    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.142533    1.544287   14.281116    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.451657    3.808789   14.276080    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509265    0.023202   16.407791    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.822517    2.299256   16.411763    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.123155    3.075652   18.576426    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.803478    0.786799   18.538608    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.111953    1.500016   20.591812    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435472    3.790274   20.782585    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.179391    4.579813   10.057417    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.453256    5.314942   12.147259    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.759524    6.079329   14.264751    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125656    4.562044   16.392246    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.425264    5.291445   18.543611    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.770330    6.061440   20.598343    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.187349    2.455422   22.636440    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.754002    4.004718    8.087161    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.436678    4.245088   25.811736    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.449542    0.260749    4.617126    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.361884    5.347856    5.384698    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.518007   -0.650092   26.299939    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.798670    5.130620   22.602188    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.928427    0.652890    8.011755    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.536734    5.051229    4.672305    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.676105   -1.139933   22.542178    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.099993    2.115187   22.526130    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.205943    3.766476    8.134519    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.396860    0.767600    8.170189    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.121249    7.005074   25.580001    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.770500    3.496427   26.661664    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.810285    3.733265    4.213154    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:27:56 -4669.244798  -4.22
iter:   2 21:28:48 -4669.244740  -5.27  -3.54
iter:   3 21:29:39 -4669.243708c -5.70  -3.65
iter:   4 21:30:29 -4669.242890c -5.58  -3.66
iter:   5 21:31:20 -4669.242897c -6.02  -4.03c
iter:   6 21:32:14 -4669.242806c -6.41  -4.08c
iter:   7 21:33:06 -4669.242793c -6.37  -4.18c
iter:   8 21:34:03 -4669.242787c -7.60c -4.57c

Converged after 8 iterations.

Dipole moment: (-18.007634, -25.730179, 0.096907) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.569524
Potential:     -536.602958
External:        +0.000000
XC:            -4638.333157
Entropy (-ST):   -0.509562
Local:           -0.621414
--------------------------
Free energy:   -4669.497568
Extrapolated:  -4669.242787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.26711    1.16654
  0   352      1.36765    0.67735
  0   353      1.39377    0.56569
  0   354      1.46943    0.31234

  1   351      0.75745    1.99130
  1   352      0.77634    1.98950
  1   353      1.15737    1.61493
  1   354      1.18977    1.50411


Fermi level: 1.30073

No gap

Forces in eV/Ang:
  0 Cu   -0.00077    0.00698   -0.00347
  1 Cu   -0.01103   -0.00009    0.00082
  2 Cu    0.00367    0.00749   -0.00922
  3 Cu   -0.00722    0.00559   -0.00853
  4 Cu   -0.00069   -0.00304   -0.00847
  5 Cu    0.00484   -0.00005   -0.00474
  6 Cu   -0.00815   -0.00178   -0.00772
  7 Cu   -0.00377   -0.00035    0.00350
  8 Cu   -0.00237    0.00414   -0.00280
  9 Cu   -0.00016   -0.00289   -0.00623
 10 Cu   -0.00316   -0.00519   -0.00091
 11 Cu   -0.00360   -0.00038   -0.00168
 12 Cu   -0.00747   -0.00156    0.00127
 13 Cu   -0.00846    0.00013    0.00134
 14 Cu    0.00655    0.00145    0.00531
 15 Cu   -0.00524   -0.00327    0.00082
 16 Cu   -0.00127   -0.00562    0.01844
 17 Cu   -0.00129    0.00192    0.01252
 18 Cu    0.00250    0.00441   -0.00400
 19 Cu    0.00115    0.00231   -0.00303
 20 Cu   -0.00099   -0.00185   -0.01026
 21 Cu   -0.00735    0.00386    0.00464
 22 Cu    0.00167   -0.01167    0.00085
 23 Cu   -0.00251   -0.00225   -0.00142
 24 Cu    0.00255   -0.00048   -0.00365
 25 Cu   -0.00427    0.01007   -0.00820
 26 Cu   -0.00117    0.00552   -0.00220
 27 Cu   -0.00258   -0.00184   -0.00314
 28 Cu    0.00401   -0.00300    0.00118
 29 Cu   -0.00359   -0.00235   -0.00626
 30 Cu    0.00209   -0.00010   -0.00019
 31 Cu    0.00881   -0.00006    0.01505
 32 Cu    0.00282   -0.00371    0.00743
 33 Cu    0.00176    0.00337    0.00680
 34 Cu    0.00288    0.00403   -0.00157
 35 Cu   -0.00095    0.00872   -0.00279
 36 Cu    0.00248    0.00098    0.00900
 37 Cu    0.00079   -0.00553    0.00352
 38 Cu   -0.00181   -0.00186    0.00129
 39 Cu    0.00229    0.00812   -0.00046
 40 Cu    0.00192   -0.00549   -0.01020
 41 Cu    0.00599    0.00060   -0.00192
 42 Cu    0.01131    0.00394    0.00280
 43 Cu    0.00172   -0.00438   -0.00684
 44 Cu   -0.00334   -0.00674    0.01006
 45 Cu    0.00372   -0.00045    0.00336
 46 Cu   -0.00462   -0.00181   -0.00919
 47 Cu    0.00173    0.00603   -0.00261
 48 Cu    0.00279    0.00074    0.00495
 49 Cu   -0.00413   -0.00433   -0.00435
 50 Cu   -0.00176   -0.00027   -0.00198
 51 Cu    0.00560   -0.00513    0.00287
 52 Cu   -0.00428   -0.00454    0.00489
 53 Cu    0.00453    0.00046   -0.00603
 54 Cl   -0.00383   -0.00100    0.00506
 55 Cl    0.00104   -0.00102    0.01740
 56 Cl    0.01050   -0.01915    0.01093
 57 Cl    0.00370    0.00223   -0.00809
 58 Cl    0.01320    0.02522    0.01157
 59 Cl    0.02712    0.01157    0.00119
 60 Cl   -0.01983   -0.00146   -0.01400
 61 Cl    0.02268    0.01151    0.00160
 62 Cl   -0.00681   -0.01469   -0.00316
 63 Cl   -0.00206    0.01081    0.00923
 64 Cl    0.00543    0.00279   -0.00319
 65 Cl   -0.00173    0.00372   -0.00696
 66 Cl    0.00194    0.00304    0.00874
 67 Cl   -0.02646    0.00067    0.02032
 68 Cl    0.01199   -0.00798   -0.03512
 69 Cl   -0.00624   -0.00553   -0.02507

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.923729    0.019923    9.953944    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.222993    2.274269    9.868381    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.282872    0.000173   10.072528    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.610143    2.292438   10.038289    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.921391    3.025715   12.128116    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.620496    0.780323   12.155243    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.522638    3.045877   12.079339    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202289    0.805677   12.107182    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.523849    1.539295   14.266956    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.827819    3.810023   14.247087    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.912277    1.544117   14.290404    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.218705    3.803795   14.265661    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894916    0.022192   16.400201    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208060    2.297973   16.433561    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273833    0.026855   16.409835    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587125    2.299445   16.429959    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888688    3.072308   18.589313    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592902    0.781756   18.529328    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.522705    3.055500   18.591050    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.198476    0.770090   18.545641    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.525586    1.515336   20.678276    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.829771    3.790600   20.793325    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.861462    1.519209   20.639131    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.205079    3.820839   20.744202    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.524413    4.561630    9.899058    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.877973    4.564059   10.096462    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.241137    5.308296   12.137401    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.819152    5.327298   12.091406    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.138904    6.077481   14.248562    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.524119    6.073097   14.274150    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.513080    4.558353   16.412782    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894707    4.560321   16.402843    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196231    5.299027   18.537983    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.835099    5.299267   18.553493    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.118960    6.065390   20.666734    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511115    6.101137   20.582338    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.553819    0.010245   10.087933    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.852884    2.265605    9.983288    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.152491    3.040264   12.141526    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.844654    0.798634   12.137313    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.146229    1.540679   14.279457    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.452917    3.806125   14.274300    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510829    0.022416   16.406892    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.824518    2.298037   16.408403    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.122323    3.075240   18.576456    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.804281    0.787198   18.537408    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.113051    1.502462   20.589576    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.433808    3.791245   20.785750    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.178701    4.577874   10.055258    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.451587    5.309689   12.147534    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.760995    6.075465   14.263323    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126631    4.559218   16.391418    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.423008    5.291512   18.542851    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.770755    6.061826   20.597781    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.178356    2.459863   22.635332    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.758918    4.016311    8.089839    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.449458    4.249268   25.795657    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.454626    0.256697    4.624244    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.363477    5.365702    5.377573    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.514599   -0.648780   26.305688    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.783687    5.134577   22.604614    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.938148    0.674483    8.019590    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.532889    5.047679    4.698490    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.672422   -1.134597   22.542161    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.101743    2.114502   22.528901    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.204793    3.774641    8.132865    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.404029    0.774186    8.172782    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.122621    7.003287   25.593020    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.770348    3.485405   26.607250    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.797624    3.738268    4.219487    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:35:43 -4669.274508  -3.22
iter:   2 21:36:37 -4669.289250  -4.01  -2.97
iter:   3 21:37:31 -4669.252157c -4.59  -2.94
iter:   4 21:38:23 -4669.246396c -4.72  -3.22
iter:   5 21:39:15 -4669.246117c -5.47  -3.58
iter:   6 21:40:18 -4669.246278c -5.12  -3.62
iter:   7 21:41:12 -4669.245715c -6.00  -3.77
iter:   8 21:42:01 -4669.245426c -6.16  -4.08c
iter:   9 21:42:55 -4669.245404c -6.60  -4.27c
iter:  10 21:43:49 -4669.245364c -7.37  -4.21c
iter:  11 21:44:43 -4669.245356c -7.12  -4.40c
iter:  12 21:45:38 -4669.245355c -7.52c -4.51c

Converged after 12 iterations.

Dipole moment: (-18.147779, -24.980366, 0.079910) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.860487
Potential:     -536.828335
External:        +0.000000
XC:            -4638.397742
Entropy (-ST):   -0.509630
Local:           -0.624951
--------------------------
Free energy:   -4669.500170
Extrapolated:  -4669.245355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.27151    1.16739
  0   352      1.37050    0.68507
  0   353      1.39819    0.56630
  0   354      1.47407    0.31216

  1   351      0.76112    1.99137
  1   352      0.78075    1.98951
  1   353      1.16356    1.60988
  1   354      1.19465    1.50298


Fermi level: 1.30530

No gap

Forces in eV/Ang:
  0 Cu    0.00275   -0.00526    0.00991
  1 Cu   -0.00459    0.01421    0.01788
  2 Cu    0.00567    0.00571   -0.00270
  3 Cu   -0.00463    0.00384   -0.00244
  4 Cu   -0.00126    0.00590   -0.01133
  5 Cu   -0.00279   -0.00047   -0.00903
  6 Cu   -0.01031   -0.00532   -0.00577
  7 Cu   -0.00108   -0.00902   -0.00114
  8 Cu   -0.00625    0.00651   -0.00156
  9 Cu    0.00296   -0.00060    0.00077
 10 Cu   -0.00539   -0.00023    0.00197
 11 Cu   -0.00215   -0.00321   -0.00063
 12 Cu    0.00699   -0.00428    0.00298
 13 Cu   -0.00755   -0.00086    0.00098
 14 Cu    0.00837   -0.00058    0.00598
 15 Cu   -0.00595    0.00234    0.00351
 16 Cu   -0.00232   -0.00781    0.01178
 17 Cu    0.00025    0.00327   -0.00066
 18 Cu    0.00186   -0.00139   -0.00642
 19 Cu    0.00234   -0.00040   -0.00421
 20 Cu    0.00213   -0.00237   -0.00541
 21 Cu   -0.00004    0.00121    0.00099
 22 Cu   -0.00545   -0.01311    0.00679
 23 Cu    0.00022    0.00622    0.00772
 24 Cu    0.00114    0.00108   -0.00590
 25 Cu    0.00730    0.00948    0.00493
 26 Cu   -0.00561    0.00849   -0.00643
 27 Cu   -0.00186   -0.00486    0.00305
 28 Cu    0.00090    0.00340    0.00929
 29 Cu    0.00197   -0.00346    0.00115
 30 Cu    0.00608   -0.00110    0.00013
 31 Cu    0.00195    0.00082    0.00983
 32 Cu    0.00030   -0.00598    0.00452
 33 Cu    0.00668   -0.00144    0.00393
 34 Cu   -0.00389   -0.00220    0.00544
 35 Cu    0.00255    0.00316    0.00891
 36 Cu    0.00164    0.00660   -0.00254
 37 Cu   -0.00735    0.00197    0.00949
 38 Cu   -0.00143    0.00218   -0.00129
 39 Cu    0.00276    0.00331   -0.00873
 40 Cu   -0.00233   -0.00036    0.00058
 41 Cu    0.00605   -0.00552    0.00974
 42 Cu    0.00103   -0.00279    0.00226
 43 Cu   -0.00124   -0.00182    0.00165
 44 Cu   -0.00435    0.00316    0.01031
 45 Cu   -0.00221   -0.00195    0.00153
 46 Cu   -0.00934   -0.00137    0.00699
 47 Cu    0.00105    0.00865   -0.00549
 48 Cu   -0.00469    0.00500    0.01705
 49 Cu    0.00143    0.00099    0.00272
 50 Cu   -0.00583   -0.00013    0.00595
 51 Cu    0.00309    0.00167    0.00486
 52 Cu    0.00423   -0.00215    0.00931
 53 Cu   -0.00101    0.00247    0.00105
 54 Cl   -0.00081   -0.00135   -0.00234
 55 Cl   -0.00429   -0.01019   -0.00197
 56 Cl   -0.03038   -0.03747    0.02916
 57 Cl    0.00552    0.00954   -0.01360
 58 Cl    0.01923   -0.00905   -0.02632
 59 Cl    0.03491    0.01664    0.00719
 60 Cl   -0.00966    0.00137   -0.02033
 61 Cl    0.01972   -0.00543   -0.01008
 62 Cl   -0.01121   -0.00201    0.00009
 63 Cl   -0.00076    0.01192   -0.00567
 64 Cl    0.00141    0.00082   -0.01276
 65 Cl   -0.00366   -0.00960   -0.01286
 66 Cl   -0.00016   -0.00685   -0.00118
 67 Cl   -0.01210    0.00417    0.02031
 68 Cl   -0.01622   -0.02466   -0.05694
 69 Cl   -0.01308   -0.00756   -0.02588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.916328    0.023231    9.954404    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.210521    2.261979    9.851396    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279597   -0.003268   10.074587    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.601308    2.291385   10.046157    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.923964    3.010192   12.129205    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.626029    0.769317   12.159208    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.524930    3.038170   12.072978    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202486    0.803951   12.120555    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.531868    1.526964   14.267237    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828513    3.798704   14.235154    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.921539    1.528037   14.293764    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.219591    3.792204   14.265289    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889500    0.014709   16.399923    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.211969    2.294309   16.435168    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276771    0.022829   16.408052    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.594796    2.291940   16.431079    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.887205    3.078420   18.601091    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.597113    0.785951   18.540120    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.526407    3.064394   18.591028    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199730    0.778680   18.543181    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.529074    1.524037   20.671867    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.820355    3.807565   20.812000    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.869366    1.526066   20.648297    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.198907    3.818867   20.740431    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.520365    4.553878    9.907254    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.865546    4.556482   10.098569    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.241666    5.295876   12.138860    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.820290    5.322775   12.080763    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.142708    6.058616   14.244365    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.525830    6.059203   14.266348    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.515222    4.553269   16.409705    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900487    4.554529   16.408851    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.197260    5.303795   18.541503    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.831984    5.304561   18.559066    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.125195    6.078203   20.659231    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510955    6.113332   20.585068    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.544855   -0.000050   10.117106    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.853494    2.254607    9.971219    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.149349    3.026835   12.139447    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.849071    0.791716   12.149643    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.159543    1.527682   14.273483    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.457458    3.796530   14.267888    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.516464    0.019587   16.403656    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.831726    2.293644   16.396298    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119327    3.073755   18.576561    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807173    0.788636   18.533083    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.117005    1.511271   20.581521    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.427815    3.794743   20.797155    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.176214    4.570888   10.047482    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.445572    5.290765   12.148524    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.766291    6.061545   14.258178    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.130145    4.549040   16.388434    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.414881    5.291755   18.540114    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.772287    6.063219   20.595756    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.145958    2.475864   22.631339    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.776624    4.058074    8.099486    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.495498    4.264327   25.737735    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.472941    0.242099    4.649884    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.369212    5.429989    5.351905    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.502320   -0.644055   26.326398    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.729710    5.148833   22.613354    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.973169    0.752268    8.047816    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.519039    5.034892    4.792818    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.659156   -1.115373   22.542097    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.108048    2.112038   22.538882    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.200652    3.804052    8.126908    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.429855    0.797912    8.182124    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.127564    6.996848   25.639917    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.769803    3.445699   26.411232    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.752013    3.756290    4.242300    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:47:11 -4670.010708  -2.09
iter:   2 21:48:08 -4670.550444  -2.59  -2.28
iter:   3 21:49:01 -4669.318433  -3.19  -2.23
iter:   4 21:49:54 -4669.261162  -3.48  -2.66
iter:   5 21:51:13 -4669.251312c -4.00  -2.93
iter:   6 21:52:09 -4669.239575c -4.27  -2.99
iter:   7 21:53:05 -4669.247092c -3.96  -3.09
iter:   8 21:54:03 -4669.235903c -4.71  -3.35
iter:   9 21:54:58 -4669.233846c -5.00  -3.55
iter:  10 21:55:54 -4669.231316c -5.45  -3.46
iter:  11 21:56:50 -4669.231208c -5.42  -3.76
iter:  12 21:57:47 -4669.231030c -6.21  -3.92
iter:  13 21:58:43 -4669.231006c -6.44  -4.11c
iter:  14 21:59:39 -4669.230977c -6.35  -4.17c
iter:  15 22:00:36 -4669.230967c -7.41c -4.46c

Converged after 15 iterations.

Dipole moment: (-18.728838, -22.390138, 0.044640) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +507.462421
Potential:     -537.295025
External:        +0.000000
XC:            -4638.523874
Entropy (-ST):   -0.509758
Local:           -0.619610
--------------------------
Free energy:   -4669.485846
Extrapolated:  -4669.230967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.28753    1.17043
  0   352      1.38075    0.71419
  0   353      1.41493    0.56594
  0   354      1.49087    0.31177

  1   351      0.77465    1.99164
  1   352      0.79717    1.98954
  1   353      1.18581    1.59198
  1   354      1.21246    1.49861


Fermi level: 1.32195

No gap

Forces in eV/Ang:
  0 Cu    0.01848   -0.06171    0.05924
  1 Cu    0.01499    0.08191    0.08996
  2 Cu    0.00215   -0.00782   -0.00203
  3 Cu    0.00642    0.00727    0.01345
  4 Cu   -0.00161    0.04065   -0.03013
  5 Cu   -0.02767    0.00162   -0.03423
  6 Cu   -0.01995   -0.01878   -0.00782
  7 Cu    0.00365   -0.04492   -0.03205
  8 Cu   -0.02072    0.01966    0.00614
  9 Cu    0.01444    0.00408    0.03594
 10 Cu   -0.01986    0.02130    0.01145
 11 Cu    0.00719   -0.01548    0.00714
 12 Cu    0.05546   -0.00928    0.01383
 13 Cu   -0.00647   -0.00556    0.00234
 14 Cu    0.01383   -0.00561    0.01100
 15 Cu   -0.01318    0.01935    0.01402
 16 Cu   -0.00470   -0.01831   -0.02566
 17 Cu    0.00126    0.00452   -0.06673
 18 Cu   -0.00246   -0.02464   -0.01849
 19 Cu    0.00241   -0.01466   -0.01234
 20 Cu    0.00592   -0.00174    0.00889
 21 Cu    0.02398   -0.01406   -0.02290
 22 Cu   -0.02487   -0.01435    0.00269
 23 Cu    0.02028    0.03943    0.04036
 24 Cu   -0.00272    0.01754   -0.02393
 25 Cu    0.04394    0.01442    0.03356
 26 Cu   -0.01717    0.01771   -0.03329
 27 Cu    0.00280   -0.01950    0.02156
 28 Cu   -0.01071    0.03551    0.04216
 29 Cu    0.01939   -0.00106    0.03681
 30 Cu    0.01636   -0.00170    0.00788
 31 Cu   -0.02008    0.00398   -0.01272
 32 Cu   -0.00486   -0.01236   -0.02324
 33 Cu    0.02452   -0.01546   -0.01862
 34 Cu   -0.02324   -0.02328    0.01334
 35 Cu    0.01402   -0.02929    0.03060
 36 Cu    0.00964    0.02625   -0.08989
 37 Cu   -0.03946    0.01880    0.01245
 38 Cu    0.00159    0.02215   -0.02401
 39 Cu    0.00356   -0.01244   -0.05868
 40 Cu   -0.02253    0.01929    0.04672
 41 Cu    0.00603   -0.03292    0.05246
 42 Cu   -0.02982   -0.02446    0.00600
 43 Cu   -0.01267    0.00088    0.04031
 44 Cu   -0.00307    0.03838   -0.00254
 45 Cu   -0.02029   -0.00541   -0.00775
 46 Cu   -0.02854    0.00492    0.06068
 47 Cu    0.00350    0.02311   -0.02497
 48 Cu   -0.02100    0.02310    0.05654
 49 Cu    0.02227    0.02283    0.01028
 50 Cu   -0.01704    0.00592    0.04375
 51 Cu   -0.00497    0.02521    0.01281
 52 Cu    0.04067    0.00868    0.01117
 53 Cu   -0.01966    0.00893    0.01298
 54 Cl   -0.00427    0.00978   -0.02861
 55 Cl   -0.02250    0.01690   -0.04449
 56 Cl   -0.10578   -0.07612    0.07986
 57 Cl   -0.00237   -0.00757   -0.01978
 58 Cl    0.01947   -0.06945   -0.01549
 59 Cl    0.02927    0.01041   -0.01659
 60 Cl   -0.00085   -0.00648   -0.01946
 61 Cl    0.06577   -0.03965   -0.03967
 62 Cl   -0.00175   -0.00501   -0.04055
 63 Cl   -0.00105   -0.00959   -0.03459
 64 Cl   -0.02086   -0.00325   -0.03993
 65 Cl    0.02033   -0.03265   -0.02509
 66 Cl   -0.02756   -0.02788   -0.02581
 67 Cl   -0.03349   -0.00671   -0.02451
 68 Cl    0.13362    0.06919   -0.03521
 69 Cl   -0.00304    0.07211    0.03991

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.922429    0.020504    9.954025    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.220802    2.272109    9.865397    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.282297   -0.000431   10.072890    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.608590    2.292253   10.039672    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.921843    3.022987   12.128307    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.621469    0.778389   12.155940    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.523041    3.044523   12.078222    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202324    0.805374   12.109532    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.525258    1.537129   14.267006    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.827940    3.808034   14.244991    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.913904    1.541291   14.290995    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.218861    3.801759   14.265596    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893965    0.020877   16.400152    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208747    2.297329   16.433844    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274349    0.026147   16.409521    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.588473    2.298127   16.430156    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888427    3.073382   18.591383    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.593642    0.782493   18.531224    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.523355    3.057063   18.591046    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.198697    0.771599   18.545209    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.526199    1.516865   20.677150    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.828117    3.793581   20.796606    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.862851    1.520414   20.640742    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.203994    3.820492   20.743539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.523702    4.560268    9.900498    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.875789    4.562728   10.096832    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.241230    5.306114   12.137657    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.819352    5.326503   12.089536    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.139572    6.074167   14.247824    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.524420    6.070656   14.272779    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.513456    4.557459   16.412242    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895722    4.559303   16.403898    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196411    5.299865   18.538601    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.834551    5.300197   18.554472    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.120055    6.067641   20.665416    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511087    6.103280   20.582818    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.552244    0.008436   10.093059    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.852991    2.263672    9.981167    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.151939    3.037904   12.141160    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.845430    0.797418   12.139479    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.148568    1.538395   14.278408    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.453715    3.804439   14.273174    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511819    0.021919   16.406324    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.825784    2.297265   16.406276    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.121796    3.074979   18.576474    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.804789    0.787451   18.536648    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.113746    1.504010   20.588161    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432755    3.791860   20.787754    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.178264    4.576646   10.053892    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.450530    5.306364   12.147708    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.761925    6.073019   14.262419    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127249    4.557430   16.390893    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.421580    5.291555   18.542370    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.771024    6.062071   20.597425    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.172663    2.462675   22.634630    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.762029    4.023649    8.091534    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.457548    4.251914   25.785480    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.457844    0.254132    4.628749    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.364484    5.376998    5.373063    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.512442   -0.647950   26.309327    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.774203    5.137082   22.606150    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.944302    0.688150    8.024550    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.530456    5.045432    4.715064    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.670091   -1.131219   22.542149    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.102851    2.114069   22.530655    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.204066    3.779808    8.131819    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.408567    0.778355    8.174424    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.123490    7.002155   25.601260    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.770252    3.478429   26.572809    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.789610    3.741435    4.223495    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:02:03 -4669.750767  -2.24
iter:   2 22:02:59 -4670.052438  -2.79  -2.38
iter:   3 22:03:55 -4669.303075  -3.39  -2.33
iter:   4 22:04:52 -4669.260327  -3.64  -2.76
iter:   5 22:05:47 -4669.258892c -4.32  -3.06
iter:   6 22:06:44 -4669.249285c -4.31  -3.08
iter:   7 22:07:39 -4669.258178c -4.19  -3.31
iter:   8 22:08:36 -4669.248030c -4.61  -3.44
iter:   9 22:09:33 -4669.246442c -5.29  -3.56
iter:  10 22:10:28 -4669.246623c -5.72  -3.75
iter:  11 22:11:25 -4669.245868c -5.40  -3.65
iter:  12 22:12:19 -4669.245723c -6.21  -4.05c
iter:  13 22:13:16 -4669.245682c -5.95  -4.24c
iter:  14 22:14:10 -4669.245688c -6.85  -4.36c
iter:  15 22:15:04 -4669.245619c -6.32  -4.43c
iter:  16 22:16:00 -4669.245621c -7.63c -4.71c

Converged after 16 iterations.

Dipole moment: (-18.241608, -24.512119, 0.074613) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +507.048302
Potential:     -536.981462
External:        +0.000000
XC:            -4638.434394
Entropy (-ST):   -0.509656
Local:           -0.623239
--------------------------
Free energy:   -4669.500449
Extrapolated:  -4669.245621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.27461    1.16789
  0   352      1.37257    0.69018
  0   353      1.40145    0.56608
  0   354      1.47733    0.31201

  1   351      0.76366    1.99143
  1   352      0.78394    1.98951
  1   353      1.16780    1.60660
  1   354      1.19799    1.50245


Fermi level: 1.30851

No gap

Forces in eV/Ang:
  0 Cu    0.00654   -0.01531    0.01766
  1 Cu   -0.00118    0.02416    0.02954
  2 Cu    0.00413    0.00353   -0.00430
  3 Cu   -0.00312    0.00438   -0.00019
  4 Cu   -0.00026    0.00984   -0.01628
  5 Cu   -0.00669   -0.00016   -0.01521
  6 Cu   -0.01261   -0.00840   -0.00835
  7 Cu   -0.00098   -0.01506   -0.00840
  8 Cu   -0.00894    0.00860   -0.00075
  9 Cu    0.00606   -0.00003    0.00646
 10 Cu   -0.00844    0.00242    0.00322
 11 Cu   -0.00051   -0.00626    0.00052
 12 Cu    0.01472   -0.00441    0.00475
 13 Cu   -0.00817   -0.00250    0.00187
 14 Cu    0.01088   -0.00130    0.00736
 15 Cu   -0.00625    0.00383    0.00562
 16 Cu   -0.00264   -0.00915    0.00453
 17 Cu   -0.00064    0.00344   -0.01284
 18 Cu    0.00134   -0.00534   -0.00955
 19 Cu    0.00266   -0.00310   -0.00634
 20 Cu    0.00249   -0.00188   -0.00480
 21 Cu    0.00387   -0.00111   -0.00445
 22 Cu   -0.00810   -0.01282    0.00474
 23 Cu    0.00408    0.01139    0.01131
 24 Cu   -0.00020    0.00431   -0.00803
 25 Cu    0.01187    0.01043    0.00907
 26 Cu   -0.00669    0.00867   -0.01307
 27 Cu   -0.00232   -0.00821    0.00419
 28 Cu   -0.00181    0.00809    0.01529
 29 Cu    0.00560   -0.00296    0.00739
 30 Cu    0.00781   -0.00059    0.00207
 31 Cu   -0.00158    0.00067    0.00611
 32 Cu   -0.00037   -0.00669   -0.00177
 33 Cu    0.00993   -0.00370   -0.00089
 34 Cu   -0.00662   -0.00496    0.00471
 35 Cu    0.00493   -0.00196    0.01076
 36 Cu    0.00349    0.00814   -0.01793
 37 Cu   -0.01217    0.00299    0.00983
 38 Cu   -0.00141    0.00386   -0.00774
 39 Cu    0.00312    0.00071   -0.01875
 40 Cu   -0.00450    0.00233    0.00816
 41 Cu    0.00608   -0.01173    0.01706
 42 Cu   -0.00423   -0.00646    0.00355
 43 Cu   -0.00270   -0.00238    0.00908
 44 Cu   -0.00451    0.00943    0.00650
 45 Cu   -0.00456   -0.00212   -0.00078
 46 Cu   -0.01271   -0.00008    0.01435
 47 Cu    0.00105    0.01142   -0.00960
 48 Cu   -0.00608    0.00806    0.02318
 49 Cu    0.00535    0.00488    0.00168
 50 Cu   -0.00714   -0.00025    0.01299
 51 Cu    0.00152    0.00513    0.00628
 52 Cu    0.01080   -0.00006    0.00856
 53 Cu   -0.00506    0.00428    0.00155
 54 Cl    0.00222   -0.00000    0.00114
 55 Cl   -0.01255   -0.00068   -0.00679
 56 Cl   -0.02399   -0.04188    0.01905
 57 Cl    0.00308    0.00790   -0.00711
 58 Cl    0.01213   -0.00997   -0.01629
 59 Cl    0.03872    0.01689    0.02194
 60 Cl   -0.00723    0.00008   -0.01917
 61 Cl    0.02520   -0.01690   -0.01822
 62 Cl   -0.00497   -0.01247   -0.00628
 63 Cl   -0.00202    0.00951   -0.00523
 64 Cl   -0.00560   -0.00266   -0.01294
 65 Cl    0.00925   -0.00908   -0.01359
 66 Cl   -0.00670   -0.00790   -0.00503
 67 Cl   -0.02053    0.00307    0.02750
 68 Cl    0.02251   -0.00377   -0.05015
 69 Cl   -0.01410    0.01780   -0.01458

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.920218    0.019574    9.957159    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.217760    2.271235    9.864758    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.282396   -0.001237   10.074089    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.606209    2.293158   10.042435    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.923917    3.019814   12.128119    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.621927    0.775592   12.156696    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.523739    3.041614   12.076684    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202685    0.802350   12.112841    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.525674    1.534403   14.267669    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.830219    3.804325   14.243859    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.915118    1.536724   14.293375    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.220215    3.797753   14.267065    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893701    0.018069   16.401023    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.207112    2.295605   16.435853    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275296    0.024738   16.410000    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587965    2.296798   16.431191    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.887040    3.074048   18.596024    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.593453    0.784205   18.532613    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.523323    3.058797   18.590915    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199102    0.772688   18.545115    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.525112    1.518857   20.676055    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.825277    3.798014   20.798900    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.862747    1.519506   20.642058    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.203083    3.822137   20.745303    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.522991    4.558214    9.903550    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.874019    4.561545   10.098650    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.241389    5.303952   12.137898    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.819903    5.324184   12.089068    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.141044    6.069496   14.249414    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.525911    6.065879   14.273357    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.515303    4.555024   16.412924    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896369    4.557435   16.407023    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196381    5.300503   18.539093    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.835238    5.301815   18.555877    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.120494    6.069119   20.665408    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511179    6.106809   20.583727    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.550206    0.006598   10.096067    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.852170    2.261672    9.977316    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.151848    3.035276   12.140000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.846462    0.795945   12.140234    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.150601    1.534778   14.278321    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.456744    3.800156   14.273659    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511910    0.019887   16.407221    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.825653    2.295443   16.405251    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120616    3.076503   18.578292    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.804252    0.788525   18.536641    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.112571    1.506306   20.588873    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432784    3.794190   20.791395    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.176360    4.576280   10.054536    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.450497    5.302561   12.148610    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.762717    6.069206   14.263530    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128601    4.555222   16.391870    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.421131    5.291381   18.544503    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.770587    6.064087   20.597260    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.171546    2.472517   22.633277    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.763737    4.035586    8.094146    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.467159    4.250194   25.777302    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.464320    0.248354    4.618047    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.369084    5.393936    5.351640    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.513452   -0.644879   26.321528    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.761009    5.140349   22.606512    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.953280    0.706438    8.027026    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.530553    5.041141    4.722730    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.666133   -1.126234   22.542213    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.100336    2.112355   22.531448    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.204200    3.788670    8.129862    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.412267    0.785341    8.177043    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.125675    7.005317   25.614785    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.772110    3.465292   26.532141    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.777058    3.750131    4.212803    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:17:24 -4669.262529  -3.37
iter:   2 22:18:17 -4669.264495  -4.30  -3.12
iter:   3 22:19:11 -4669.250543c -4.93  -3.10
iter:   4 22:20:04 -4669.248493c -5.50  -3.36
iter:   5 22:20:57 -4669.247737c -5.00  -3.50
iter:   6 22:21:50 -4669.247521c -5.13  -3.75
iter:   7 22:22:44 -4669.247695c -5.92  -3.93
iter:   8 22:23:38 -4669.247093c -5.83  -4.08c
iter:   9 22:24:32 -4669.247012c -6.44  -4.31c
iter:  10 22:25:25 -4669.247003c -6.56  -4.47c
iter:  11 22:26:20 -4669.247002c -7.49c -4.62c

Converged after 11 iterations.

Dipole moment: (-18.458053, -23.839047, 0.072825) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +507.337366
Potential:     -537.204798
External:        +0.000000
XC:            -4638.500348
Entropy (-ST):   -0.509655
Local:           -0.624394
--------------------------
Free energy:   -4669.501829
Extrapolated:  -4669.247002

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.27766    1.16968
  0   352      1.37493    0.69504
  0   353      1.40503    0.56543
  0   354      1.48115    0.31098

  1   351      0.76607    1.99152
  1   352      0.78724    1.98953
  1   353      1.17187    1.60456
  1   354      1.20184    1.50087


Fermi level: 1.31193

No gap

Forces in eV/Ang:
  0 Cu    0.01007   -0.01177    0.01731
  1 Cu    0.00637    0.02140    0.03242
  2 Cu   -0.00141    0.00382   -0.01136
  3 Cu    0.00062   -0.00140   -0.00213
  4 Cu   -0.00401    0.01180   -0.00685
  5 Cu   -0.00780    0.00260   -0.00834
  6 Cu   -0.01244   -0.00948    0.00001
  7 Cu    0.00202   -0.01446   -0.01316
  8 Cu   -0.00466    0.00692    0.00014
  9 Cu    0.00229   -0.00011    0.01141
 10 Cu   -0.01005    0.00820   -0.00289
 11 Cu   -0.00027   -0.00171   -0.00136
 12 Cu    0.01588   -0.00064    0.00776
 13 Cu   -0.00103    0.00067   -0.00042
 14 Cu    0.00702   -0.00366    0.00810
 15 Cu   -0.00479    0.00395    0.01019
 16 Cu    0.00244   -0.00904   -0.00597
 17 Cu   -0.00372   -0.00032   -0.01792
 18 Cu   -0.00085   -0.00775   -0.00529
 19 Cu   -0.00027   -0.00342   -0.00479
 20 Cu    0.00734    0.00228   -0.00016
 21 Cu    0.01033   -0.01254   -0.00890
 22 Cu   -0.01065   -0.00116    0.00318
 23 Cu    0.00512    0.01255    0.01240
 24 Cu   -0.00172    0.00784   -0.01681
 25 Cu    0.01239    0.01711    0.01362
 26 Cu   -0.00798    0.00844   -0.00445
 27 Cu   -0.00386   -0.00810    0.01615
 28 Cu   -0.00167    0.01237    0.01319
 29 Cu    0.00075    0.00130    0.00712
 30 Cu    0.00089    0.00055    0.00206
 31 Cu    0.00043    0.00208   -0.00212
 32 Cu    0.00202   -0.00573    0.00062
 33 Cu    0.00215   -0.00614   -0.00231
 34 Cu   -0.00965   -0.00344    0.00381
 35 Cu   -0.00383   -0.00731    0.00001
 36 Cu    0.00260    0.01688   -0.03349
 37 Cu   -0.01666    0.00612    0.00598
 38 Cu   -0.00092    0.00443    0.00055
 39 Cu   -0.00118   -0.00386   -0.01747
 40 Cu   -0.01033    0.00385    0.01203
 41 Cu    0.00061   -0.00880    0.01787
 42 Cu   -0.00121   -0.00446    0.00237
 43 Cu   -0.00186   -0.00231    0.01409
 44 Cu   -0.00482    0.00387    0.00369
 45 Cu    0.00035   -0.00307   -0.00180
 46 Cu   -0.01578    0.00118    0.01701
 47 Cu   -0.00210    0.00518   -0.01429
 48 Cu   -0.00401    0.00816    0.02098
 49 Cu    0.00778    0.01197    0.00701
 50 Cu   -0.00516    0.00416    0.01208
 51 Cu   -0.00116    0.00444    0.00611
 52 Cu    0.01613    0.00274    0.00325
 53 Cu   -0.00121    0.00443    0.00674
 54 Cl   -0.01039   -0.00571   -0.00531
 55 Cl   -0.00920   -0.00161   -0.02317
 56 Cl   -0.00162   -0.02874    0.01795
 57 Cl    0.00211    0.02571   -0.01329
 58 Cl    0.01376    0.01412    0.00040
 59 Cl    0.04277    0.01809    0.00602
 60 Cl   -0.00624   -0.00758    0.00022
 61 Cl    0.03467   -0.01984    0.00691
 62 Cl   -0.00595   -0.02126   -0.01056
 63 Cl    0.00852    0.01353   -0.00311
 64 Cl    0.00236    0.00402   -0.01433
 65 Cl    0.00597   -0.02038   -0.00978
 66 Cl   -0.00902   -0.02132   -0.00723
 67 Cl   -0.02656   -0.00343    0.01576
 68 Cl   -0.00914   -0.01750   -0.04262
 69 Cl   -0.01014   -0.00071   -0.02748

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.911374    0.015856    9.969696    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.205593    2.267738    9.862201    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.282791   -0.004461   10.078885    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.596682    2.296779   10.053486    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.932213    3.007122   12.127367    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.623760    0.764405   12.159723    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.526533    3.029977   12.070534    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204130    0.790253   12.126076    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.527339    1.523501   14.270321    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.839332    3.789489   14.239335    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.919973    1.518457   14.302895    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.225629    3.781730   14.272941    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.892647    0.006835   16.404504    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200573    2.288706   16.443892    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279084    0.019103   16.411917    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585935    2.291486   16.435334    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.881492    3.076712   18.614590    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592699    0.791054   18.538168    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.523192    3.065734   18.590389    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.200725    0.777042   18.544739    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.520763    1.526825   20.671678    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.813916    3.815744   20.808075    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.862329    1.515874   20.647322    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.199439    3.828716   20.752359    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.520150    4.549999    9.915759    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.866936    4.556812   10.105921    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.242027    5.295303   12.138860    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.822111    5.314908   12.087198    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.146928    6.050812   14.255774    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.531874    6.046772   14.275670    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.522691    4.545284   16.415652    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898957    4.549962   16.419523    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196257    5.303056   18.541059    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.837986    5.308285   18.561498    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.122250    6.075031   20.665378    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511549    6.120927   20.587365    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.542051   -0.000755   10.108101    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.848888    2.253673    9.961909    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.151483    3.024762   12.135358    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.850591    0.790050   12.143252    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.158733    1.520309   14.277975    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.468858    3.783023   14.275601    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.512272    0.011757   16.410808    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.825130    2.288154   16.401150    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.115893    3.082600   18.585563    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802100    0.792822   18.536614    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.107870    1.515492   20.591724    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432898    3.803510   20.805956    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.168747    4.574818   10.057112    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.450363    5.287348   12.152219    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.765883    6.053953   14.267973    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.134009    4.546389   16.395778    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.419335    5.290685   18.553037    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.768838    6.072150   20.596598    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.167075    2.511884   22.627862    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.770570    4.083332    8.104594    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.505606    4.243315   25.744589    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.490223    0.225245    4.575242    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.387484    5.461691    5.265950    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.517492   -0.632595   26.370330    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.708237    5.153414   22.607963    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.989194    0.779592    8.036932    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.530940    5.023978    4.753397    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.650298   -1.106293   22.542468    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.090274    2.105496   22.534619    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.204738    3.824117    8.122036    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.427070    0.813283    8.187520    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.134417    7.017966   25.668884    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.779541    3.412747   26.369467    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.726850    3.784914    4.170034    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:27:42 -4669.371659  -2.17
iter:   2 22:28:36 -4669.366275  -3.31  -2.62
iter:   3 22:29:28 -4669.298307c -3.92  -2.62
iter:   4 22:30:22 -4669.257386c -3.86  -2.74
iter:   5 22:31:06 -4669.253882c -3.93  -2.95
iter:   6 22:31:49 -4669.243376c -3.83  -3.11
iter:   7 22:32:33 -4669.246276c -4.62  -3.34
iter:   8 22:33:17 -4669.237812c -4.64  -3.50
iter:   9 22:34:01 -4669.236642c -5.05  -3.71
iter:  10 22:34:46 -4669.236887c -5.70  -3.91
iter:  11 22:35:29 -4669.237043c -6.04  -3.92
iter:  12 22:36:13 -4669.236651c -6.56  -3.92
iter:  13 22:36:57 -4669.236534c -6.33  -4.21c
iter:  14 22:37:41 -4669.236509c -6.78  -4.38c
iter:  15 22:38:17 -4669.236513c -7.11  -4.48c
iter:  16 22:45:40 -4669.236508c -7.42c -4.51c

Converged after 16 iterations.

Dipole moment: (-19.334777, -21.139118, 0.072055) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +508.196351
Potential:     -537.879389
External:        +0.000000
XC:            -4638.673177
Entropy (-ST):   -0.509460
Local:           -0.625563
--------------------------
Free energy:   -4669.491237
Extrapolated:  -4669.236508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.28717    1.17705
  0   352      1.38159    0.71495
  0   353      1.41701    0.56159
  0   354      1.49339    0.30779

  1   351      0.77314    1.99184
  1   352      0.79790    1.98957
  1   353      1.18509    1.59754
  1   354      1.21436    1.49521


Fermi level: 1.32295

No gap

Forces in eV/Ang:
  0 Cu    0.02268   -0.00524    0.02145
  1 Cu    0.01883    0.02107    0.05323
  2 Cu   -0.01818    0.00095   -0.03706
  3 Cu    0.01828   -0.01699   -0.01203
  4 Cu   -0.01927    0.01250    0.02199
  5 Cu   -0.00533    0.01009    0.01402
  6 Cu   -0.01140   -0.00835    0.02660
  7 Cu    0.00221   -0.01851   -0.03054
  8 Cu    0.00865   -0.00360    0.00143
  9 Cu   -0.00518    0.00289    0.02589
 10 Cu   -0.01711    0.01999   -0.02814
 11 Cu    0.00322    0.01026   -0.01367
 12 Cu    0.02587    0.01177    0.01658
 13 Cu    0.02252    0.00468   -0.01111
 14 Cu   -0.00051   -0.01356    0.00701
 15 Cu    0.00619    0.00119    0.02349
 16 Cu    0.01880   -0.00835   -0.04580
 17 Cu   -0.00702   -0.01462   -0.03622
 18 Cu   -0.01028   -0.01735    0.00877
 19 Cu   -0.01547   -0.01382    0.00269
 20 Cu    0.01458    0.01357    0.01249
 21 Cu    0.04127   -0.04303   -0.02399
 22 Cu   -0.01892    0.04264    0.00081
 23 Cu    0.00448    0.01653    0.01816
 24 Cu   -0.00565    0.02356   -0.04558
 25 Cu    0.00733    0.02918    0.02926
 26 Cu   -0.00278   -0.00105    0.02309
 27 Cu   -0.01179   -0.01124    0.05711
 28 Cu   -0.00808    0.02260    0.00592
 29 Cu   -0.00608    0.01636    0.00021
 30 Cu   -0.01833    0.00770   -0.00186
 31 Cu    0.00213    0.00247   -0.03437
 32 Cu    0.01033   -0.00323    0.00872
 33 Cu   -0.01906   -0.00997   -0.00831
 34 Cu   -0.02325    0.00338   -0.00197
 35 Cu   -0.02514   -0.02753   -0.03719
 36 Cu   -0.00335    0.04050   -0.09577
 37 Cu   -0.02826    0.02097   -0.00736
 38 Cu    0.00062    0.00840    0.02665
 39 Cu   -0.01336   -0.02215   -0.01096
 40 Cu   -0.02536    0.00910    0.02097
 41 Cu   -0.02505   -0.00198    0.01644
 42 Cu    0.00102   -0.00092   -0.00045
 43 Cu    0.00231   -0.00190    0.03015
 44 Cu   -0.00314   -0.00626   -0.01122
 45 Cu    0.01354   -0.00794   -0.00510
 46 Cu   -0.01789    0.01143    0.03095
 47 Cu   -0.01696   -0.01292   -0.02531
 48 Cu    0.00591    0.00241    0.01601
 49 Cu    0.00887    0.02994    0.02458
 50 Cu    0.00156    0.01524    0.00689
 51 Cu   -0.01170    0.00600    0.00396
 52 Cu    0.02726    0.01516   -0.01666
 53 Cu    0.00311    0.00074    0.02609
 54 Cl   -0.02543   -0.02201   -0.01531
 55 Cl   -0.01035    0.01142   -0.08751
 56 Cl    0.01747   -0.00908    0.02849
 57 Cl   -0.00706    0.05444    0.01299
 58 Cl   -0.00007    0.03923    0.08204
 59 Cl    0.06277    0.02256   -0.02938
 60 Cl   -0.00165   -0.03527    0.05816
 61 Cl    0.07331   -0.04701    0.03752
 62 Cl   -0.00285   -0.05702   -0.01644
 63 Cl    0.02294    0.01584    0.00459
 64 Cl    0.01111    0.01285   -0.00062
 65 Cl    0.02205   -0.03221   -0.00588
 66 Cl   -0.01137   -0.04546   -0.04473
 67 Cl   -0.06371   -0.03857   -0.00824
 68 Cl    0.00035    0.02075    0.01671
 69 Cl    0.01041   -0.05653   -0.03098

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.918363    0.018795    9.959788    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.215208    2.270502    9.864221    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.282478   -0.001913   10.075095    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.604211    2.293918   10.044752    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.925657    3.017153   12.127962    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.622311    0.773246   12.157331    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.524325    3.039173   12.075394    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202988    0.799813   12.115616    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.526023    1.532117   14.268225    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.832130    3.801213   14.242911    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.916136    1.532894   14.295371    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.221350    3.794393   14.268297    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893480    0.015713   16.401753    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205741    2.294158   16.437539    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276090    0.023557   16.410402    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587539    2.295684   16.432060    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.885877    3.074607   18.599918    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.593295    0.785642   18.533778    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.523295    3.060252   18.590804    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199442    0.773601   18.545036    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.524200    1.520528   20.675137    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.822894    3.801732   20.800824    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.862659    1.518744   20.643162    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.202319    3.823517   20.746783    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.522395    4.556491    9.906111    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.872533    4.560552   10.100175    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.241523    5.302138   12.138099    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.820366    5.322239   12.088676    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.142278    6.065577   14.250748    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.527161    6.061872   14.273842    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.516853    4.552982   16.413496    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896912    4.555868   16.409645    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196355    5.301038   18.539505    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.835815    5.303172   18.557056    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.120863    6.070359   20.665402    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511257    6.109770   20.584490    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.548495    0.005056   10.098591    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.851482    2.259995    9.974085    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.151772    3.033071   12.139026    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.847328    0.794708   12.140867    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.152307    1.531744   14.278249    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.459284    3.796563   14.274066    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511986    0.018182   16.407973    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.825544    2.293914   16.404391    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119625    3.077782   18.579817    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.803800    0.789426   18.536636    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.111585    1.508232   20.589471    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432808    3.796144   20.794449    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.174764    4.575974   10.055076    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.450469    5.299370   12.149367    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.763381    6.066007   14.264462    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.129735    4.553369   16.392690    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.420754    5.291235   18.546293    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.770220    6.065778   20.597121    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.170608    2.480773   22.632141    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.765170    4.045599    8.096337    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.475222    4.248752   25.770441    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.469752    0.243508    4.609070    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.372943    5.408146    5.333670    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.514299   -0.642303   26.331762    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.749942    5.143089   22.606817    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.960812    0.721780    8.029104    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.530634    5.037542    4.729162    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.662812   -1.122052   22.542267    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.098226    2.110916   22.532113    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.204313    3.796104    8.128221    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.415372    0.791200    8.179240    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.127509    7.007970   25.626130    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.773669    3.454273   26.498025    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.766528    3.757425    4.203834    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:46:52 -4669.348840  -2.38
iter:   2 22:47:36 -4669.298178  -3.48  -2.67
iter:   3 22:48:19 -4669.296516c -4.11  -2.79
iter:   4 22:49:04 -4669.272375c -4.28  -2.80
iter:   5 22:49:48 -4669.255615c -3.94  -2.92
iter:   6 22:50:31 -4669.249266c -4.35  -3.24
iter:   7 22:51:15 -4669.252493c -4.64  -3.42
iter:   8 22:51:59 -4669.247725c -5.03  -3.59
iter:   9 22:52:43 -4669.247083c -5.47  -3.80
iter:  10 22:53:27 -4669.247321c -5.76  -3.91
iter:  11 22:54:09 -4669.247092c -6.14  -3.87
iter:  12 22:54:46 -4669.246949c -6.44  -4.02c
iter:  13 22:55:31 -4669.246936c -7.33  -4.38c
iter:  14 22:56:22 -4669.246908c -7.00  -4.45c
iter:  15 22:57:10 -4669.246910c -7.45c -4.67c

Converged after 15 iterations.

Dipole moment: (-18.645722, -23.273854, 0.073555) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +507.554068
Potential:     -537.372066
External:        +0.000000
XC:            -4638.546894
Entropy (-ST):   -0.509597
Local:           -0.627219
--------------------------
Free energy:   -4669.501708
Extrapolated:  -4669.246910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.27921    1.17139
  0   352      1.37593    0.69915
  0   353      1.40712    0.56471
  0   354      1.48330    0.31032

  1   351      0.76709    1.99159
  1   352      0.78906    1.98954
  1   353      1.17427    1.60297
  1   354      1.20401    1.49987


Fermi level: 1.31383

No gap

Forces in eV/Ang:
  0 Cu    0.01243   -0.01088    0.01686
  1 Cu    0.00675    0.02278    0.03532
  2 Cu   -0.00376    0.00288   -0.01789
  3 Cu    0.00486   -0.00427   -0.00600
  4 Cu   -0.00711    0.01125   -0.00165
  5 Cu   -0.00703    0.00350   -0.00390
  6 Cu   -0.01179   -0.00808    0.00501
  7 Cu    0.00091   -0.01560   -0.01617
  8 Cu   -0.00281    0.00416    0.00158
  9 Cu    0.00147    0.00211    0.01454
 10 Cu   -0.01135    0.00903   -0.00704
 11 Cu    0.00086    0.00054   -0.00380
 12 Cu    0.02020    0.00114    0.01108
 13 Cu    0.00387   -0.00049   -0.00141
 14 Cu    0.00595   -0.00616    0.00893
 15 Cu   -0.00163    0.00356    0.01417
 16 Cu    0.00492   -0.00876   -0.01340
 17 Cu   -0.00232   -0.00312   -0.02042
 18 Cu   -0.00278   -0.00954   -0.00190
 19 Cu   -0.00427   -0.00727   -0.00318
 20 Cu    0.00765    0.00353    0.00118
 21 Cu    0.01901   -0.01648   -0.01338
 22 Cu   -0.01237    0.00702    0.00161
 23 Cu    0.00397    0.01237    0.01194
 24 Cu   -0.00280    0.01119   -0.02305
 25 Cu    0.01093    0.01793    0.01532
 26 Cu   -0.00526    0.00581    0.00066
 27 Cu   -0.00631   -0.00934    0.02527
 28 Cu   -0.00446    0.01334    0.01361
 29 Cu    0.00160    0.00368    0.00596
 30 Cu   -0.00153    0.00216    0.00169
 31 Cu   -0.00091    0.00189   -0.00721
 32 Cu    0.00332   -0.00584    0.00295
 33 Cu    0.00009   -0.00639   -0.00256
 34 Cu   -0.01343   -0.00259    0.00085
 35 Cu   -0.00501   -0.01046   -0.00919
 36 Cu    0.00064    0.01934   -0.04832
 37 Cu   -0.01721    0.01090    0.00297
 38 Cu   -0.00081    0.00488    0.00571
 39 Cu   -0.00255   -0.00757   -0.01648
 40 Cu   -0.01269    0.00525    0.01400
 41 Cu   -0.00591   -0.00689    0.01854
 42 Cu   -0.00331   -0.00466    0.00382
 43 Cu   -0.00142   -0.00167    0.01843
 44 Cu   -0.00345    0.00466    0.00126
 45 Cu    0.00176   -0.00459   -0.00161
 46 Cu   -0.01536    0.00397    0.01922
 47 Cu   -0.00640    0.00263   -0.01809
 48 Cu   -0.00151    0.00638    0.01863
 49 Cu    0.00744    0.01516    0.01087
 50 Cu   -0.00454    0.00535    0.01200
 51 Cu   -0.00349    0.00640    0.00741
 52 Cu    0.01625    0.00499    0.00052
 53 Cu   -0.00280    0.00322    0.00936
 54 Cl   -0.01318   -0.00908   -0.00314
 55 Cl   -0.01360   -0.00141   -0.03358
 56 Cl    0.01045   -0.03024   -0.00089
 57 Cl    0.00358    0.04073   -0.01009
 58 Cl    0.00565    0.03700    0.00972
 59 Cl    0.06164    0.02680    0.01273
 60 Cl    0.00226   -0.00987    0.01304
 61 Cl    0.03420   -0.03659    0.00409
 62 Cl   -0.00161   -0.03427   -0.01521
 63 Cl    0.00735    0.01513   -0.00280
 64 Cl    0.00320    0.00209   -0.01100
 65 Cl    0.01313   -0.01948   -0.00662
 66 Cl   -0.00735   -0.02455   -0.01799
 67 Cl   -0.03442   -0.00894    0.02638
 68 Cl   -0.02693   -0.02671   -0.03609
 69 Cl   -0.00708   -0.01532   -0.05189

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.919828    0.019411    9.957712    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.217224    2.271081    9.864645    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.282413   -0.001379   10.074300    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.605789    2.293318   10.042922    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.924283    3.019255   12.128086    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.622008    0.775099   12.156830    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.523862    3.041101   12.076413    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202749    0.801816   12.113424    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.525748    1.533922   14.267785    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.830620    3.803671   14.243660    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.915332    1.535919   14.293794    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.220453    3.797047   14.267324    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893655    0.017573   16.401176    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206824    2.295301   16.436208    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275463    0.024490   16.410085    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587875    2.296564   16.431374    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.886796    3.074165   18.596843    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.593420    0.784507   18.532857    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.523317    3.059103   18.590892    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199174    0.772880   18.545098    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.524920    1.519208   20.675862    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.824776    3.798795   20.799305    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.862728    1.519346   20.642290    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.202923    3.822427   20.745614    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.522866    4.557852    9.904089    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.873706    4.561336   10.098971    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.241417    5.303570   12.137940    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.820001    5.323775   12.088986    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.141303    6.068672   14.249695    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.526174    6.065037   14.273459    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.515629    4.554595   16.413044    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896483    4.557106   16.407574    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196375    5.300616   18.539180    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.835359    5.302100   18.556125    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.120572    6.069380   20.665407    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511195    6.107432   20.583888    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.549846    0.006274   10.096598    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.852025    2.261320    9.976636    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.151832    3.034812   12.139795    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.846644    0.795685   12.140367    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.150960    1.534140   14.278306    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.457278    3.799401   14.273745    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511926    0.019528   16.407379    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.825630    2.295121   16.405070    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120408    3.076772   18.578612    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.804157    0.788714   18.536640    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.112363    1.506711   20.588999    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432789    3.794601   20.792037    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.176025    4.576216   10.054650    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.450491    5.301890   12.148769    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.762856    6.068534   14.263726    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128839    4.554832   16.392043    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.421052    5.291350   18.544880    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.770510    6.064442   20.597230    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.171348    2.474252   22.633038    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.764038    4.037691    8.094607    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.468854    4.249891   25.775859    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.465462    0.247336    4.616160    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.369895    5.396924    5.347862    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.513630   -0.644337   26.323679    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.758683    5.140925   22.606576    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.954863    0.709664    8.027463    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.530570    5.040385    4.724083    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.665435   -1.125355   22.542224    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.099892    2.112052   22.531587    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.204224    3.790233    8.129517    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.412920    0.786572    8.177505    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.126061    7.005875   25.617170    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.772438    3.462976   26.524968    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.774844    3.751664    4.210918    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:58:23 -4669.259806  -3.72
iter:   2 22:59:10 -4669.265288  -4.38  -3.18
iter:   3 23:00:05 -4669.248379c -5.04  -3.13
iter:   4 23:00:58 -4669.247664c -5.99  -3.55
iter:   5 23:01:47 -4669.247372c -5.43  -3.68
iter:   6 23:02:42 -4669.247335c -5.51  -3.92
iter:   7 23:03:36 -4669.247255c -6.56  -4.09c
iter:   8 23:04:32 -4669.247077c -6.19  -4.30c
iter:   9 23:05:26 -4669.247078c -6.98  -4.55c
iter:  10 23:06:21 -4669.247082c -7.30  -4.60c
iter:  11 23:07:16 -4669.247076c -8.19c -4.66c

Converged after 11 iterations.

Dipole moment: (-18.496912, -23.722041, 0.073586) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +507.335836
Potential:     -537.193291
External:        +0.000000
XC:            -4638.505985
Entropy (-ST):   -0.509611
Local:           -0.628831
--------------------------
Free energy:   -4669.501882
Extrapolated:  -4669.247076

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.27777    1.17029
  0   352      1.37496    0.69596
  0   353      1.40530    0.56529
  0   354      1.48142    0.31089

  1   351      0.76606    1.99154
  1   352      0.78749    1.98953
  1   353      1.17221    1.60424
  1   354      1.20207    1.50086


Fermi level: 1.31217

No gap

Forces in eV/Ang:
  0 Cu    0.00962   -0.01422    0.01823
  1 Cu    0.00481    0.02266    0.03162
  2 Cu   -0.00101    0.00175   -0.01305
  3 Cu    0.00116    0.00049   -0.00388
  4 Cu   -0.00486    0.01127   -0.00755
  5 Cu   -0.00658    0.00159   -0.00857
  6 Cu   -0.01224   -0.00816    0.00042
  7 Cu    0.00026   -0.01676   -0.01267
  8 Cu   -0.00491    0.00535    0.00130
  9 Cu    0.00323    0.00002    0.01265
 10 Cu   -0.00940    0.00626   -0.00208
 11 Cu    0.00051   -0.00317   -0.00147
 12 Cu    0.01827   -0.00186    0.00884
 13 Cu   -0.00031   -0.00110   -0.00030
 14 Cu    0.00767   -0.00471    0.00832
 15 Cu   -0.00363    0.00391    0.01090
 16 Cu    0.00225   -0.00877   -0.00835
 17 Cu   -0.00146   -0.00086   -0.01891
 18 Cu   -0.00119   -0.00801   -0.00678
 19 Cu   -0.00146   -0.00601   -0.00503
 20 Cu    0.00437    0.00161   -0.00115
 21 Cu    0.01264   -0.01043   -0.00784
 22 Cu   -0.01008   -0.00009    0.00392
 23 Cu    0.00437    0.01332    0.01420
 24 Cu   -0.00168    0.00891   -0.01821
 25 Cu    0.01015    0.01504    0.01409
 26 Cu   -0.00653    0.00604   -0.00473
 27 Cu   -0.00356   -0.00944    0.01550
 28 Cu   -0.00265    0.01111    0.01495
 29 Cu    0.00303    0.00052    0.00729
 30 Cu    0.00234    0.00042    0.00208
 31 Cu   -0.00133    0.00108   -0.00223
 32 Cu    0.00179   -0.00598   -0.00058
 33 Cu    0.00396   -0.00500   -0.00412
 34 Cu   -0.00979   -0.00266    0.00308
 35 Cu   -0.00223   -0.00800   -0.00074
 36 Cu    0.00182    0.01425   -0.03598
 37 Cu   -0.01592    0.00819    0.00506
 38 Cu   -0.00010    0.00549   -0.00108
 39 Cu   -0.00063   -0.00561   -0.01598
 40 Cu   -0.01004    0.00359    0.01265
 41 Cu   -0.00075   -0.00928    0.01902
 42 Cu   -0.00357   -0.00598    0.00388
 43 Cu   -0.00198   -0.00189    0.01487
 44 Cu   -0.00452    0.00688    0.00088
 45 Cu   -0.00120   -0.00372   -0.00319
 46 Cu   -0.01403    0.00329    0.01873
 47 Cu   -0.00359    0.00623   -0.01164
 48 Cu   -0.00323    0.00650    0.02220
 49 Cu    0.00631    0.01007    0.00654
 50 Cu   -0.00553    0.00302    0.01286
 51 Cu   -0.00137    0.00551    0.00713
 52 Cu    0.01407    0.00384    0.00187
 53 Cu   -0.00366    0.00263    0.00745
 54 Cl   -0.00483    0.00003   -0.00379
 55 Cl   -0.00630    0.00589   -0.02343
 56 Cl    0.02186   -0.01224    0.01182
 57 Cl   -0.00130    0.01256   -0.00153
 58 Cl    0.00518    0.00213    0.02829
 59 Cl    0.03224    0.01120   -0.00620
 60 Cl   -0.00968   -0.01318   -0.00214
 61 Cl    0.03720   -0.00761   -0.00395
 62 Cl   -0.00195   -0.03459   -0.01714
 63 Cl    0.00173    0.00770   -0.00555
 64 Cl   -0.00247    0.00042   -0.01007
 65 Cl    0.01243   -0.00991   -0.01017
 66 Cl   -0.00327   -0.01449   -0.01220
 67 Cl   -0.03628   -0.00853    0.00190
 68 Cl    0.02033    0.01004   -0.01553
 69 Cl    0.00007   -0.00321   -0.01226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.919643    0.019876    9.961452    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.216694    2.274913    9.872632    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.282714    0.001442   10.071527    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.604811    2.296944   10.041165    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.923692    3.022332   12.127238    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.620293    0.776930   12.155340    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.522724    3.042020   12.077556    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202650    0.800285   12.112895    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.523219    1.535527   14.267958    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.831739    3.803681   14.245818    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.912881    1.536473   14.293903    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.220305    3.797604   14.268164    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894605    0.016956   16.401880    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204169    2.294796   16.436739    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275773    0.024067   16.411136    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585184    2.297092   16.432246    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.887038    3.071578   18.597375    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592561    0.784178   18.531093    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.522862    3.057481   18.589573    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199680    0.770581   18.544506    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.523730    1.518096   20.675255    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.826194    3.797147   20.796317    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.860872    1.515882   20.641408    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.204348    3.823778   20.747471    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.523077    4.560337    9.903264    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.874736    4.566444   10.098456    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.240414    5.306737   12.136558    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.819339    5.323607   12.091775    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.141041    6.069972   14.252168    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.525959    6.064997   14.274751    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.516129    4.554251   16.414139    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896065    4.557250   16.409205    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196500    5.299011   18.539478    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.836846    5.301419   18.555688    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.119861    6.067179   20.666720    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511208    6.107183   20.583438    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.549680    0.010448   10.090497    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.849811    2.264196    9.976049    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.151797    3.037172   12.139046    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.845428    0.797247   12.136377    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.148477    1.534649   14.278753    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.458250    3.799057   14.276184    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511193    0.018590   16.408562    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.823549    2.294347   16.406737    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120195    3.077056   18.579231    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.803670    0.788189   18.537163    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.110340    1.506116   20.591488    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.434708    3.795003   20.790043    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.174984    4.579487   10.057268    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.451177    5.304900   12.148347    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.761293    6.070096   14.265201    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128980    4.555273   16.393862    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.423436    5.290401   18.546730    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.770383    6.065324   20.598156    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.176199    2.476512   22.632848    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.763020    4.030199    8.096895    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.469595    4.243072   25.782135    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.463562    0.247671    4.606241    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.381147    5.388613    5.353945    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.517439   -0.643136   26.323458    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.759747    5.137106   22.602847    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.962057    0.696937    8.019536    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.528450    5.040517    4.708961    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.667021   -1.125001   22.542956    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.097353    2.111235   22.528758    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.204852    3.791856    8.128651    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.415094    0.788097    8.177335    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.124842    7.012308   25.612887    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.776365    3.463666   26.539129    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.772683    3.748462    4.208174    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:08:41 -4669.302132  -3.58
iter:   2 23:09:45 -4669.339516  -3.77  -2.90
iter:   3 23:10:56 -4669.251488c -4.40  -2.85
iter:   4 23:11:52 -4669.249905c -5.27  -3.41
iter:   5 23:12:48 -4669.249860c -5.01  -3.59
iter:   6 23:13:43 -4669.249234c -5.58  -3.73
iter:   7 23:14:39 -4669.249281c -5.96  -3.89
iter:   8 23:15:34 -4669.249246c -6.21  -4.07c
iter:   9 23:16:29 -4669.249103c -7.22  -4.10c
iter:  10 23:17:24 -4669.249042c -6.59  -4.33c
iter:  11 23:18:20 -4669.249054c -6.74  -4.46c
iter:  12 23:19:15 -4669.249036c -6.90  -4.53c
iter:  13 23:20:10 -4669.249035c -8.25c -4.84c

Converged after 13 iterations.

Dipole moment: (-18.854181, -24.218617, 0.086566) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +507.412359
Potential:     -537.257939
External:        +0.000000
XC:            -4638.523068
Entropy (-ST):   -0.509463
Local:           -0.625656
--------------------------
Free energy:   -4669.503766
Extrapolated:  -4669.249035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.27458    1.17287
  0   352      1.37256    0.69473
  0   353      1.40282    0.56457
  0   354      1.47912    0.30992

  1   351      0.76342    1.99154
  1   352      0.78469    1.98954
  1   353      1.16846    1.60765
  1   354      1.19906    1.50216


Fermi level: 1.30950

No gap

Forces in eV/Ang:
  0 Cu    0.00935   -0.00079    0.00388
  1 Cu    0.00774    0.00254    0.00705
  2 Cu   -0.00355    0.00217   -0.01208
  3 Cu    0.00308   -0.00202   -0.00451
  4 Cu   -0.00717    0.00377    0.00245
  5 Cu   -0.00289    0.00324   -0.00066
  6 Cu   -0.00707   -0.00353    0.00454
  7 Cu   -0.00125   -0.00601   -0.00729
  8 Cu    0.00144   -0.00021    0.00095
  9 Cu   -0.00145    0.00183    0.00900
 10 Cu   -0.00535    0.00484   -0.00618
 11 Cu   -0.00031    0.00304   -0.00505
 12 Cu    0.00974    0.00257    0.00575
 13 Cu    0.00541    0.00043   -0.00358
 14 Cu    0.00314   -0.00437    0.00445
 15 Cu    0.00173    0.00076    0.00860
 16 Cu    0.00411   -0.00273   -0.00760
 17 Cu   -0.00269   -0.00444   -0.00486
 18 Cu   -0.00250   -0.00390    0.00109
 19 Cu   -0.00429   -0.00362    0.00084
 20 Cu    0.00409    0.00450   -0.00255
 21 Cu    0.01061   -0.01205   -0.00887
 22 Cu   -0.00636    0.01058   -0.00061
 23 Cu   -0.00073    0.00439    0.00475
 24 Cu   -0.00081    0.00775   -0.01755
 25 Cu   -0.00046    0.01352    0.01389
 26 Cu   -0.00255    0.00300    0.00374
 27 Cu   -0.00671   -0.00568    0.01708
 28 Cu   -0.00182    0.00660    0.00543
 29 Cu   -0.00164    0.00444    0.00107
 30 Cu   -0.00186   -0.00003   -0.00055
 31 Cu    0.00121    0.00036   -0.00654
 32 Cu    0.00372   -0.00341    0.00398
 33 Cu   -0.00298   -0.00370    0.00052
 34 Cu   -0.00552    0.00044   -0.00011
 35 Cu   -0.00599   -0.00474   -0.01585
 36 Cu    0.00093    0.00921   -0.01729
 37 Cu   -0.00914    0.01073   -0.00158
 38 Cu   -0.00121    0.00101    0.00705
 39 Cu   -0.00118   -0.00452   -0.00182
 40 Cu   -0.00847    0.00147    0.00660
 41 Cu   -0.00818    0.00016    0.00743
 42 Cu    0.00179   -0.00046    0.00266
 43 Cu    0.00113   -0.00114    0.00944
 44 Cu   -0.00253   -0.00046    0.00136
 45 Cu    0.00500   -0.00423   -0.00074
 46 Cu   -0.00689    0.00120    0.00358
 47 Cu   -0.00672    0.00059   -0.00834
 48 Cu   -0.00147   -0.00056    0.00476
 49 Cu    0.00324    0.00981    0.01050
 50 Cu   -0.00089    0.00254    0.00450
 51 Cu   -0.00160    0.00199    0.00449
 52 Cu    0.00595    0.00295   -0.00175
 53 Cu   -0.00053   -0.00095    0.00497
 54 Cl   -0.00902   -0.00011    0.00428
 55 Cl   -0.00148    0.00328   -0.02450
 56 Cl    0.06068   -0.00109   -0.00469
 57 Cl   -0.00224    0.01994   -0.00714
 58 Cl    0.00968    0.02314    0.04017
 59 Cl    0.02577    0.00720    0.00436
 60 Cl   -0.00453   -0.01357    0.02140
 61 Cl    0.01418    0.02602    0.01575
 62 Cl   -0.00232   -0.03373   -0.02267
 63 Cl    0.00089    0.00926    0.00018
 64 Cl    0.00259    0.00101    0.00009
 65 Cl    0.01445   -0.00751    0.00797
 66 Cl   -0.00034   -0.01821   -0.01460
 67 Cl   -0.03137   -0.00362    0.00417
 68 Cl   -0.03095   -0.01837    0.00357
 69 Cl   -0.00345   -0.01253   -0.02816

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.920797    0.020119    9.963983    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.216571    2.278720    9.880286    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.282691    0.004640   10.067209    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.603927    2.300109   10.038646    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.922174    3.025215   12.126110    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.618932    0.778358   12.152933    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.520242    3.041599   12.078787    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.201889    0.797140   12.112800    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.521423    1.536515   14.268753    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.832752    3.803502   14.248552    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.910111    1.536841   14.293741    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.220004    3.797681   14.268134    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896798    0.016140   16.403413    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202153    2.294008   16.437265    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277085    0.022918   16.413324    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583076    2.297360   16.435040    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.887258    3.068843   18.599379    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591160    0.783452   18.530069    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.522156    3.055999   18.588073    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199181    0.768653   18.544375    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.522949    1.517714   20.673077    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.827056    3.795565   20.792581    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.857475    1.513917   20.641748    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.205191    3.826032   20.750509    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.523209    4.563833    9.901158    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.875530    4.572913   10.099997    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.239096    5.310262   12.135526    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.817671    5.322137   12.096023    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.140949    6.071469   14.256252    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.525699    6.064969   14.275951    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.516603    4.553616   16.414756    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896144    4.556723   16.411532    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196984    5.296823   18.540708    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.837493    5.300849   18.555535    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.117397    6.066288   20.667818    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509984    6.106727   20.582457    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.549986    0.015340   10.086867    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.846708    2.268269    9.975425    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.151488    3.039249   12.139104    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.845290    0.798297   12.133428    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.145849    1.534618   14.280115    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.458572    3.797966   14.279898    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511591    0.017190   16.410882    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.822352    2.293533   16.409363    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119561    3.077336   18.581440    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.803507    0.787163   18.537972    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.106408    1.505632   20.594518    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.434593    3.796358   20.789888    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.173498    4.582239   10.060654    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.451883    5.307997   12.150673    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.759979    6.070924   14.268402    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.129429    4.555567   16.396725    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.425637    5.289596   18.549384    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.769784    6.066048   20.599391    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.183206    2.479906   22.633600    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.761016    4.025577    8.097584    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.477236    4.232101   25.796006    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.463172    0.244642    4.585870    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.394458    5.383561    5.351257    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.522833   -0.641281   26.331118    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.758185    5.132497   22.601656    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.969041    0.692214    8.016354    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.530029    5.036274    4.682139    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.665766   -1.122188   22.543895    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.097748    2.110311   22.525766    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.206750    3.793017    8.128043    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.414633    0.787404    8.175099    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.122047    7.020627   25.614579    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.777972    3.461365   26.552674    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.770187    3.752755    4.188525    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:21:37 -4669.368614  -3.37
iter:   2 23:22:33 -4669.462745  -3.42  -2.73
iter:   3 23:23:24 -4669.252887c -4.08  -2.66
iter:   4 23:24:19 -4669.251589c -5.05  -3.36
iter:   5 23:25:14 -4669.251399c -5.06  -3.54
iter:   6 23:26:10 -4669.250816c -5.59  -3.68
iter:   7 23:27:03 -4669.250816c -5.75  -3.77
iter:   8 23:27:57 -4669.250580c -6.05  -3.99
iter:   9 23:28:52 -4669.250535c -6.98  -4.16c
iter:  10 23:29:47 -4669.250526c -6.63  -4.34c
iter:  11 23:30:40 -4669.250516c -6.43  -4.25c
iter:  12 23:31:32 -4669.250475c -6.97  -4.67c
iter:  13 23:32:26 -4669.250470c -7.52c -4.83c

Converged after 13 iterations.

Dipole moment: (-19.657361, -24.588077, 0.093391) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +507.118823
Potential:     -537.034018
External:        +0.000000
XC:            -4638.452008
Entropy (-ST):   -0.509336
Local:           -0.628600
--------------------------
Free energy:   -4669.505138
Extrapolated:  -4669.250470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.27183    1.17429
  0   352      1.37051    0.69289
  0   353      1.40057    0.56374
  0   354      1.47712    0.30873

  1   351      0.76056    1.99157
  1   352      0.78218    1.98955
  1   353      1.16510    1.61050
  1   354      1.19657    1.50228


Fermi level: 1.30704

No gap

Forces in eV/Ang:
  0 Cu    0.00102    0.01165   -0.00200
  1 Cu    0.00083   -0.00416   -0.00772
  2 Cu   -0.00515    0.00576   -0.00353
  3 Cu    0.00521   -0.00453   -0.00567
  4 Cu   -0.00654   -0.00756    0.01352
  5 Cu    0.00042    0.00418    0.00814
  6 Cu    0.00097    0.00360    0.00652
  7 Cu   -0.00406    0.01020    0.00032
  8 Cu    0.00485   -0.00591   -0.00204
  9 Cu   -0.00601    0.00229    0.00369
 10 Cu   -0.00145    0.00296   -0.00832
 11 Cu   -0.00193    0.00904   -0.00631
 12 Cu   -0.00552    0.00742   -0.00274
 13 Cu    0.00913    0.00172   -0.00798
 14 Cu   -0.00109   -0.00271   -0.00416
 15 Cu    0.00695   -0.00473   -0.00097
 16 Cu    0.00396    0.00594   -0.00839
 17 Cu   -0.00168   -0.00467    0.01047
 18 Cu   -0.00338   -0.00085    0.00818
 19 Cu   -0.00460   -0.00118    0.00645
 20 Cu   -0.00403    0.00447    0.00080
 21 Cu    0.00374   -0.00631   -0.00151
 22 Cu   -0.00057    0.01775    0.00056
 23 Cu   -0.00568   -0.00649    0.00107
 24 Cu   -0.00263    0.00223   -0.01058
 25 Cu   -0.00757   -0.00147   -0.00256
 26 Cu    0.00458   -0.00223    0.01258
 27 Cu   -0.00605    0.00169    0.01011
 28 Cu   -0.00260   -0.00132   -0.00717
 29 Cu   -0.00525    0.00853   -0.00390
 30 Cu   -0.00476    0.00069   -0.00292
 31 Cu    0.00429   -0.00116   -0.01173
 32 Cu    0.00059   -0.00096    0.00416
 33 Cu   -0.00689   -0.00333    0.00421
 34 Cu    0.00140    0.00302    0.00054
 35 Cu   -0.00488   -0.00468   -0.00728
 36 Cu   -0.00014   -0.00529    0.00712
 37 Cu    0.00332    0.00821   -0.00013
 38 Cu   -0.00230   -0.00547    0.01397
 39 Cu   -0.00398   -0.00078    0.01105
 40 Cu   -0.00195   -0.00086   -0.00137
 41 Cu   -0.01254    0.00855   -0.00736
 42 Cu    0.00536    0.00640   -0.00094
 43 Cu    0.00418   -0.00201    0.00015
 44 Cu    0.00108   -0.00739   -0.00078
 45 Cu    0.00905   -0.00286    0.00182
 46 Cu    0.00849    0.00007   -0.00379
 47 Cu   -0.00492   -0.00576   -0.00300
 48 Cu    0.00466   -0.00078   -0.00333
 49 Cu   -0.00536    0.00601    0.00854
 50 Cu    0.00533    0.00154   -0.00764
 51 Cu   -0.00221   -0.00288   -0.00083
 52 Cu   -0.00293    0.00004   -0.00341
 53 Cu   -0.00149   -0.00460    0.00776
 54 Cl   -0.00702   -0.00647    0.00271
 55 Cl   -0.00091   -0.00025   -0.01242
 56 Cl    0.02839   -0.00611   -0.00224
 57 Cl    0.00047    0.01373    0.01206
 58 Cl   -0.00362    0.02284    0.03363
 59 Cl    0.00488   -0.00601    0.01255
 60 Cl   -0.00704   -0.00691    0.01648
 61 Cl    0.01819    0.01790   -0.00055
 62 Cl    0.00107   -0.01465   -0.00224
 63 Cl    0.00427    0.01037    0.00495
 64 Cl    0.00041    0.00118    0.00845
 65 Cl    0.01212   -0.00643    0.01138
 66 Cl    0.00721   -0.01709   -0.01599
 67 Cl   -0.00001    0.00118   -0.00558
 68 Cl   -0.01474   -0.00584   -0.02068
 69 Cl   -0.00463   -0.01110   -0.02316

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.921269    0.020626    9.969109    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.215514    2.280170    9.883673    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.281368    0.006357   10.064216    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.603192    2.300877   10.038817    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.920002    3.024542   12.126572    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.617798    0.777456   12.152729    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.518987    3.039889   12.079524    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.201421    0.794970   12.114418    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.521750    1.534674   14.268731    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.831918    3.801886   14.249556    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.909296    1.535183   14.292857    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.218908    3.796301   14.266809    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898059    0.014767   16.403568    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203802    2.293035   16.435556    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.278411    0.020839   16.413730    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584662    2.296034   16.436513    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889225    3.067759   18.598101    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592153    0.782641   18.530442    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.523048    3.054932   18.587360    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199625    0.768126   18.543169    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.524451    1.519657   20.671891    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.829090    3.795991   20.794831    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.857278    1.516422   20.643440    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.205259    3.827382   20.751504    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.522641    4.565775    9.899206    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.874769    4.575613   10.102115    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.238615    5.309658   12.135240    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.816187    5.319917   12.098892    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.139921    6.069960   14.257715    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.524814    6.063463   14.275121    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.516132    4.552717   16.414138    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896679    4.555729   16.410770    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.197432    5.295706   18.542379    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.837302    5.299257   18.556003    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.116858    6.068352   20.665321    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510134    6.107499   20.582135    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.548530    0.016770   10.087984    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.844329    2.270680    9.972950    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.149785    3.037571   12.139649    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.845440    0.796409   12.133324    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.145343    1.532842   14.280796    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.456762    3.795850   14.281363    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.512191    0.015600   16.410308    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.823458    2.291747   16.409697    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119363    3.076569   18.580470    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.804630    0.785114   18.537297    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.106940    1.506413   20.594563    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.433634    3.797783   20.785049    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.172937    4.582656   10.063478    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.451036    5.307555   12.153281    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.759402    6.069338   14.268610    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128741    4.554071   16.397359    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.427160    5.289447   18.548151    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.769655    6.066439   20.602021    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.174547    2.484186   22.632463    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.762578    4.029414    8.097500    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.495640    4.231501   25.782466    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.464042    0.243472    4.594264    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.405613    5.392111    5.359539    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.521379   -0.640492   26.336697    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.745906    5.132425   22.602962    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.987572    0.702869    8.016221    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.522799    5.033505    4.699892    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.660492   -1.114549   22.543667    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.098163    2.111275   22.526081    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.211125    3.798695    8.127472    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.422505    0.789304    8.174884    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.121939    7.019796   25.622960    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.777975    3.453018   26.502515    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.754395    3.754422    4.199583    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:33:49 -4669.272635  -3.36
iter:   2 23:34:40 -4669.264935  -4.30  -3.07
iter:   3 23:35:35 -4669.261504c -4.77  -3.15
iter:   4 23:36:28 -4669.254946c -5.19  -3.21
iter:   5 23:37:23 -4669.252456c -4.97  -3.42
iter:   6 23:38:18 -4669.252175c -5.45  -3.73
iter:   7 23:39:12 -4669.252149c -6.03  -3.88
iter:   8 23:40:07 -4669.251793c -5.84  -4.03c
iter:   9 23:41:02 -4669.251785c -6.76  -4.34c
iter:  10 23:41:50 -4669.251789c -7.19  -4.44c
iter:  11 23:42:45 -4669.251784c -7.31  -4.39c
iter:  12 23:43:39 -4669.251767c -7.14  -4.47c
iter:  13 23:44:30 -4669.251766c -8.02c -4.76c

Converged after 13 iterations.

Dipole moment: (-20.440443, -24.350900, 0.097290) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.785065
Potential:     -536.764646
External:        +0.000000
XC:            -4638.388073
Entropy (-ST):   -0.509562
Local:           -0.629331
--------------------------
Free energy:   -4669.506547
Extrapolated:  -4669.251766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.26978    1.17596
  0   352      1.36726    0.69993
  0   353      1.39894    0.56339
  0   354      1.47575    0.30786

  1   351      0.75834    1.99161
  1   352      0.78035    1.98956
  1   353      1.16469    1.60642
  1   354      1.19462    1.50319


Fermi level: 1.30534

No gap

Forces in eV/Ang:
  0 Cu   -0.00654    0.01272   -0.00970
  1 Cu   -0.00417   -0.00325   -0.01838
  2 Cu    0.00054    0.00743   -0.00319
  3 Cu    0.00482   -0.00280   -0.00887
  4 Cu   -0.00344   -0.00745    0.01333
  5 Cu   -0.00155    0.00494    0.00850
  6 Cu    0.00318    0.00698    0.00288
  7 Cu   -0.00656    0.01650    0.00222
  8 Cu    0.00248   -0.00347   -0.00093
  9 Cu   -0.00726   -0.00013    0.00418
 10 Cu   -0.00137    0.00542   -0.00183
 11 Cu   -0.00134    0.00840   -0.00157
 12 Cu   -0.01243    0.00999   -0.00252
 13 Cu    0.00413    0.00140   -0.00558
 14 Cu   -0.00214    0.00079   -0.00522
 15 Cu    0.00435   -0.00621   -0.00751
 16 Cu    0.00117    0.00645   -0.00407
 17 Cu   -0.00091   -0.00219    0.01209
 18 Cu   -0.00592    0.00056    0.01067
 19 Cu   -0.00551    0.00193    0.01040
 20 Cu   -0.01273   -0.00096    0.00428
 21 Cu   -0.00624    0.00058   -0.00186
 22 Cu    0.00209    0.01115   -0.00704
 23 Cu   -0.00452   -0.00934    0.00245
 24 Cu   -0.00347    0.00058   -0.00884
 25 Cu   -0.00386   -0.01388   -0.01991
 26 Cu    0.00515   -0.00099    0.00863
 27 Cu   -0.00385    0.00316    0.00185
 28 Cu   -0.00127   -0.00133   -0.00677
 29 Cu   -0.00519    0.01093    0.00332
 30 Cu   -0.00318   -0.00105    0.00077
 31 Cu    0.00472   -0.00385   -0.00814
 32 Cu   -0.00153   -0.00125   -0.00213
 33 Cu   -0.00506    0.00029    0.00377
 34 Cu    0.00293    0.00221    0.00456
 35 Cu    0.00085   -0.00489    0.00113
 36 Cu   -0.00091   -0.01086    0.00673
 37 Cu    0.01002    0.00331   -0.00018
 38 Cu   -0.00142   -0.00521    0.01274
 39 Cu   -0.00315    0.00557    0.00941
 40 Cu    0.00037   -0.00019    0.00025
 41 Cu   -0.00804    0.00891   -0.01116
 42 Cu    0.00674    0.00848    0.00104
 43 Cu    0.00295   -0.00147   -0.00215
 44 Cu    0.00632   -0.00883    0.00101
 45 Cu    0.00825    0.00092    0.00685
 46 Cu    0.01135   -0.00528   -0.00742
 47 Cu    0.00135   -0.00270    0.00210
 48 Cu    0.00473    0.00194   -0.00516
 49 Cu   -0.00721    0.00310    0.00168
 50 Cu    0.00826    0.00169   -0.00535
 51 Cu    0.00195   -0.00344    0.00043
 52 Cu   -0.00612   -0.00296    0.00071
 53 Cu   -0.00076   -0.00311   -0.00017
 54 Cl   -0.00495   -0.00433    0.00199
 55 Cl   -0.00264   -0.00389    0.00530
 56 Cl   -0.04826   -0.03893    0.03741
 57 Cl    0.00361   -0.01805    0.00716
 58 Cl   -0.00751    0.00230    0.01203
 59 Cl   -0.00432   -0.00890    0.01394
 60 Cl   -0.00396   -0.00098    0.01438
 61 Cl    0.01372    0.02330   -0.00544
 62 Cl    0.00233    0.01099   -0.00993
 63 Cl    0.00151    0.00285    0.00454
 64 Cl   -0.00195   -0.00390    0.00761
 65 Cl    0.00970   -0.00797    0.00872
 66 Cl    0.01266   -0.02007   -0.00705
 67 Cl    0.01311    0.00504   -0.01533
 68 Cl    0.04695    0.02268   -0.04175
 69 Cl   -0.00186   -0.00338   -0.01944

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.920959    0.021653    9.970101    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.214349    2.280352    9.883251    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.280831    0.007973   10.062112    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.603248    2.300437   10.037804    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.918303    3.023169   12.128016    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.617321    0.777367   12.153106    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.518335    3.038888   12.080086    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.200227    0.795340   12.116071    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.523100    1.532943   14.269412    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.830721    3.800774   14.250216    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.909221    1.534684   14.292684    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.218220    3.795713   14.265689    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897688    0.014838   16.403686    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205570    2.292509   16.434359    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279543    0.019530   16.413491    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586586    2.294428   16.437113    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889554    3.068434   18.597971    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592346    0.782267   18.532048    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.522540    3.054847   18.588071    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.198757    0.768980   18.543578    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.524041    1.520743   20.671676    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.828036    3.797361   20.796117    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.856977    1.519368   20.644493    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.203568    3.827005   20.752785    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.521918    4.566828    9.898387    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.873504    4.575347   10.101893    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.238714    5.308978   12.136084    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.814982    5.319059   12.100158    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.139549    6.068877   14.258376    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.524070    6.063738   14.274851    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.515764    4.551669   16.413431    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897678    4.554278   16.409783    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196921    5.295090   18.542912    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.836120    5.298763   18.556648    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.116623    6.070452   20.665150    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509939    6.107468   20.582845    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.547490    0.016181   10.090480    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.844175    2.271813    9.971880    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.148439    3.036022   12.140913    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.845833    0.795788   12.135205    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.145880    1.531578   14.281381    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.454849    3.794818   14.281067    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.513642    0.015318   16.410696    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.825422    2.290297   16.410039    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119462    3.075269   18.581448    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.805642    0.784057   18.537856    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.107716    1.506429   20.594740    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.431760    3.798906   20.785730    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.173133    4.582834   10.064521    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.449558    5.306894   12.155271    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.760270    6.067758   14.268833    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128770    4.552290   16.398016    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.426343    5.289177   18.548204    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.768933    6.066018   20.603558    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.170510    2.486124   22.632423    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.763762    4.032760    8.097890    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.502611    4.228098   25.778421    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.465998    0.240886    4.594698    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.410017    5.399155    5.358672    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.522488   -0.639174   26.341611    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.736567    5.132525   22.604889    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.999340    0.713111    8.015897    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.519223    5.031143    4.703525    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.658704   -1.107867   22.545400    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.098829    2.110576   22.527506    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.214997    3.799925    8.126879    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.427807    0.788442    8.172891    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.123577    7.019702   25.626299    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.779590    3.445946   26.476612    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.747469    3.758730    4.197024    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:45:57 -4669.269759  -3.81
iter:   2 23:46:52 -4669.274316  -4.36  -3.17
iter:   3 23:47:44 -4669.255107c -4.92  -3.10
iter:   4 23:48:36 -4669.253697c -5.42  -3.50
iter:   5 23:49:32 -4669.253703c -5.31  -3.70
iter:   6 23:50:27 -4669.253222c -5.65  -3.84
iter:   7 23:51:22 -4669.253179c -6.08  -4.06c
iter:   8 23:52:17 -4669.253173c -6.53  -4.32c
iter:   9 23:53:11 -4669.253110c -6.91  -4.49c
iter:  10 23:54:19 -4669.253089c -6.48  -4.57c
iter:  11 23:55:32 -4669.253088c -7.83c -4.78c

Converged after 11 iterations.

Dipole moment: (-20.764343, -24.141363, 0.096231) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.626138
Potential:     -536.646956
External:        +0.000000
XC:            -4638.350214
Entropy (-ST):   -0.509675
Local:           -0.627220
--------------------------
Free energy:   -4669.507926
Extrapolated:  -4669.253088

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.27002    1.17491
  0   352      1.36621    0.70483
  0   353      1.39911    0.56282
  0   354      1.47590    0.30752

  1   351      0.75773    1.99167
  1   352      0.78044    1.98955
  1   353      1.16564    1.60350
  1   354      1.19434    1.50434


Fermi level: 1.30536

No gap

Forces in eV/Ang:
  0 Cu   -0.00511    0.00601   -0.00484
  1 Cu    0.00067   -0.00308   -0.01384
  2 Cu   -0.00115    0.00259    0.00698
  3 Cu    0.00005   -0.00076   -0.00287
  4 Cu    0.00061    0.00345    0.00200
  5 Cu   -0.00605    0.00003    0.00355
  6 Cu    0.00302    0.00805   -0.00236
  7 Cu   -0.00033    0.01068   -0.00104
  8 Cu   -0.00448   -0.00102   -0.00290
  9 Cu   -0.00517    0.00233    0.00403
 10 Cu    0.00267    0.00441    0.00210
 11 Cu    0.00066    0.00434    0.00102
 12 Cu   -0.00315    0.00185   -0.00049
 13 Cu    0.00215   -0.00139   -0.00167
 14 Cu   -0.00502    0.00132    0.00091
 15 Cu   -0.00027   -0.00012   -0.00722
 16 Cu   -0.00119    0.00447   -0.00242
 17 Cu   -0.00039   -0.00282    0.00802
 18 Cu   -0.00042   -0.00167    0.00800
 19 Cu    0.00047   -0.00298    0.00655
 20 Cu   -0.00738   -0.00353    0.00377
 21 Cu   -0.00403    0.00111   -0.00185
 22 Cu    0.00061    0.00026   -0.00724
 23 Cu   -0.00058   -0.00459    0.00233
 24 Cu   -0.00125   -0.00194   -0.00257
 25 Cu    0.00149   -0.00987   -0.00551
 26 Cu   -0.00137    0.00100   -0.00573
 27 Cu   -0.00080    0.00324   -0.00336
 28 Cu   -0.00122    0.00009   -0.00180
 29 Cu    0.00239    0.00421    0.00513
 30 Cu    0.00346   -0.00007    0.00454
 31 Cu   -0.00339   -0.00067   -0.00385
 32 Cu   -0.00178    0.00110   -0.00100
 33 Cu    0.00164   -0.00026    0.00233
 34 Cu    0.00001   -0.00343    0.00499
 35 Cu    0.00479   -0.00280    0.00432
 36 Cu   -0.00382   -0.00248   -0.00504
 37 Cu    0.00646   -0.00025    0.00532
 38 Cu   -0.00192   -0.00154    0.00374
 39 Cu   -0.00559    0.00289   -0.00287
 40 Cu   -0.00162    0.00361    0.00199
 41 Cu   -0.00305    0.01066   -0.00513
 42 Cu   -0.00134    0.00152    0.00239
 43 Cu   -0.00193    0.00284    0.00082
 44 Cu    0.00325   -0.00198   -0.00119
 45 Cu    0.00065    0.00244    0.00837
 46 Cu    0.00483   -0.00469   -0.00255
 47 Cu    0.00184    0.00013    0.00137
 48 Cu   -0.00290    0.00260   -0.00152
 49 Cu   -0.00071    0.00399   -0.00621
 50 Cu   -0.00021    0.00246   -0.00479
 51 Cu    0.00294    0.00413    0.00143
 52 Cu   -0.00523   -0.00026    0.00164
 53 Cu   -0.00040   -0.00001   -0.00592
 54 Cl   -0.00190    0.00068   -0.00338
 55 Cl   -0.00312   -0.00531    0.00028
 56 Cl   -0.03271   -0.04112    0.02067
 57 Cl    0.00481   -0.00499    0.00168
 58 Cl   -0.00376   -0.03448   -0.02505
 59 Cl    0.01081   -0.00018    0.02218
 60 Cl    0.00713    0.00184    0.00479
 61 Cl    0.00995    0.00866    0.01876
 62 Cl    0.00145    0.00973   -0.01281
 63 Cl   -0.00677   -0.00910   -0.00243
 64 Cl   -0.00848   -0.00468    0.00641
 65 Cl    0.00857   -0.00130    0.01122
 66 Cl    0.01310   -0.02002   -0.00312
 67 Cl    0.00713    0.00029   -0.00512
 68 Cl    0.01665    0.00002   -0.05035
 69 Cl   -0.01086    0.03118   -0.00666

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.919723    0.025760    9.974070    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.209688    2.281080    9.881561    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.278683    0.014436   10.053695    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.603469    2.298677   10.033753    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.911506    3.017675   12.133791    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.615413    0.777012   12.154613    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.515727    3.034885   12.082334    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.195451    0.796817   12.122681    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.528499    1.526020   14.272133    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.825935    3.796328   14.252857    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.908922    1.532688   14.291992    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.215472    3.793365   14.261209    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896207    0.015122   16.404159    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.212640    2.290404   16.429572    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.284068    0.014292   16.412533    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.594279    2.288005   16.439513    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.890870    3.071136   18.597450    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.593118    0.780772   18.538472    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.520510    3.054504   18.590916    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.195285    0.772396   18.545214    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.522402    1.525087   20.670815    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.823816    3.802841   20.801262    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.855777    1.531154   20.648706    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.196801    3.825499   20.757909    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.519023    4.571039    9.895110    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.868446    4.574285   10.101008    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.239110    5.306257   12.139459    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.810160    5.315629   12.105222    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.138061    6.064544   14.261023    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.521094    6.064837   14.273772    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.514295    4.547477   16.410603    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901675    4.548476   16.405833    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.194878    5.292629   18.545046    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.831392    5.296787   18.559228    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.115685    6.078851   20.664466    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509157    6.107344   20.585683    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.543328    0.013824   10.100464    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.843556    2.276347    9.967598    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.143053    3.029824   12.145972    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.847407    0.793304   12.142726    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.148027    1.526523   14.283721    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.447198    3.790689   14.279882    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.519444    0.014192   16.412245    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.833279    2.284496   16.411403    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119857    3.070071   18.585358    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809691    0.779827   18.540092    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.110820    1.506492   20.595450    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.424264    3.803398   20.788454    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.173916    4.583549   10.068691    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443645    5.304250   12.163231    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.763745    6.061438   14.269727    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128888    4.545168   16.400642    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.423073    5.288098   18.548414    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.766045    6.064335   20.609706    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.154361    2.493877   22.632261    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.768498    4.046142    8.099450    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.530495    4.214486   25.762243    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.473823    0.230541    4.596435    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.427632    5.427332    5.355204    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.526924   -0.633900   26.361270    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.699210    5.132922   22.612600    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.046411    0.754082    8.014600    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.504916    5.021695    4.718057    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.651555   -1.081139   22.552335    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.101495    2.107782   22.533205    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.230485    3.804847    8.124506    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.449017    0.784996    8.164918    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.130131    7.019329   25.639655    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.786049    3.417656   26.373001    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.719764    3.775966    4.186787    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:57:10 -4669.411511  -2.62
iter:   2 23:58:07 -4669.387093  -3.46  -2.65
iter:   3 23:59:10 -4669.286099c -3.96  -2.66
iter:   4 00:00:20 -4669.261285c -4.27  -2.89
iter:   5 00:01:24 -4669.260126c -4.00  -3.07
iter:   6 00:02:31 -4669.251811c -4.41  -3.24
iter:   7 00:03:25 -4669.251527c -4.93  -3.46
iter:   8 00:04:21 -4669.251130c -5.26  -3.69
iter:   9 00:05:17 -4669.249933c -5.30  -3.88
iter:  10 00:06:16 -4669.249812c -5.75  -3.97
iter:  11 00:07:12 -4669.249790c -6.79  -4.14c
iter:  12 00:08:07 -4669.249696c -6.06  -4.22c
iter:  13 00:09:03 -4669.249691c -7.33  -4.54c
iter:  14 00:09:57 -4669.249691c -7.10  -4.63c
iter:  15 00:10:47 -4669.249706c -7.45c -4.74c

Converged after 15 iterations.

Dipole moment: (-21.863328, -23.310090, 0.096490) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +505.692717
Potential:     -535.899938
External:        +0.000000
XC:            -4638.158294
Entropy (-ST):   -0.509991
Local:           -0.629195
--------------------------
Free energy:   -4669.504701
Extrapolated:  -4669.249706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.26817    1.17287
  0   352      1.35946    0.72540
  0   353      1.39719    0.56142
  0   354      1.47427    0.30587

  1   351      0.75337    1.99184
  1   352      0.77856    1.98951
  1   353      1.16711    1.59147
  1   354      1.19087    1.50880


Fermi level: 1.30309

No gap

Forces in eV/Ang:
  0 Cu   -0.00548   -0.01724    0.01342
  1 Cu    0.01503   -0.00218   -0.00797
  2 Cu   -0.00459   -0.01416    0.03130
  3 Cu   -0.01652    0.00986    0.01268
  4 Cu    0.00968    0.03660   -0.04393
  5 Cu   -0.01791   -0.01247   -0.01822
  6 Cu    0.00121    0.01063   -0.02367
  7 Cu    0.01315   -0.01191   -0.01858
  8 Cu   -0.02735    0.01108   -0.00516
  9 Cu    0.00169    0.00669    0.00582
 10 Cu    0.00898    0.00220    0.01704
 11 Cu    0.00753   -0.00990    0.01866
 12 Cu    0.02154   -0.02145    0.00846
 13 Cu   -0.00848   -0.00763    0.01642
 14 Cu   -0.01373    0.00597    0.02185
 15 Cu   -0.01762    0.01665   -0.00469
 16 Cu   -0.01124   -0.00727    0.00302
 17 Cu   -0.00014   -0.00010   -0.01447
 18 Cu    0.01277   -0.00812   -0.00672
 19 Cu    0.01581   -0.01174   -0.00816
 20 Cu    0.00818   -0.00996    0.00982
 21 Cu   -0.00197   -0.00284   -0.00029
 22 Cu   -0.00414   -0.03364   -0.00968
 23 Cu    0.01238    0.01463    0.00735
 24 Cu    0.00765   -0.00864    0.00683
 25 Cu    0.01561   -0.00122    0.03541
 26 Cu   -0.02440    0.01001   -0.05599
 27 Cu    0.01467    0.00845   -0.02902
 28 Cu   -0.00388    0.00786    0.01436
 29 Cu    0.02387   -0.01528    0.01621
 30 Cu    0.02011    0.00469    0.02018
 31 Cu   -0.02536    0.00827    0.01356
 32 Cu   -0.00287    0.00913   -0.00215
 33 Cu    0.02104   -0.00135   -0.00537
 34 Cu   -0.00994   -0.01823    0.00762
 35 Cu    0.01054    0.00438    0.01952
 36 Cu   -0.01127    0.03218   -0.05860
 37 Cu   -0.00615   -0.01705    0.00908
 38 Cu    0.00247    0.01141   -0.03446
 39 Cu   -0.01091   -0.00572   -0.04588
 40 Cu   -0.00378    0.01356    0.01383
 41 Cu    0.01911    0.00797    0.01780
 42 Cu   -0.02262   -0.01954    0.00706
 43 Cu   -0.01672    0.01338    0.01130
 44 Cu   -0.00210    0.01870   -0.01374
 45 Cu   -0.02160    0.00887    0.00733
 46 Cu   -0.01666   -0.00264    0.02158
 47 Cu    0.01013    0.00471   -0.00285
 48 Cu   -0.02909   -0.00123    0.00725
 49 Cu    0.01874    0.00281   -0.03932
 50 Cu   -0.02272    0.00791    0.00477
 51 Cu    0.00707    0.02404    0.00527
 52 Cu    0.00383    0.00372    0.00404
 53 Cu    0.00707    0.00777   -0.01991
 54 Cl    0.00216    0.01519   -0.01993
 55 Cl    0.00825   -0.00135   -0.00099
 56 Cl    0.03006    0.00118    0.00842
 57 Cl    0.00269    0.01003   -0.00043
 58 Cl   -0.00952   -0.14698   -0.08775
 59 Cl    0.02737    0.00667    0.00271
 60 Cl    0.01130    0.00723   -0.01033
 61 Cl    0.03279   -0.00488    0.07579
 62 Cl    0.01484   -0.00810   -0.01424
 63 Cl   -0.01124   -0.03879   -0.01118
 64 Cl   -0.03172   -0.00552   -0.00515
 65 Cl    0.00893    0.00503    0.02061
 66 Cl    0.01432   -0.02026    0.03570
 67 Cl   -0.01839   -0.01846   -0.00706
 68 Cl   -0.03125   -0.00077    0.01202
 69 Cl   -0.01234    0.13952    0.08601

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.920597    0.022858    9.971265    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.212982    2.280566    9.882755    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.280201    0.009869   10.059643    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.603313    2.299921   10.036616    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.916309    3.021557   12.129710    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.616762    0.777263   12.153548    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517569    3.037714   12.080745    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.198826    0.795773   12.118010    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.524684    1.530912   14.270210    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.829317    3.799470   14.250991    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.909133    1.534098   14.292481    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.217414    3.795024   14.264375    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897254    0.014921   16.403825    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.207644    2.291891   16.432955    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.280870    0.017993   16.413210    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.588843    2.292544   16.437817    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889940    3.069227   18.597818    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592572    0.781829   18.533933    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.521945    3.054746   18.588906    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.197738    0.769982   18.544058    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.523561    1.522017   20.671423    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.826798    3.798968   20.797626    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.856625    1.522826   20.645729    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.201583    3.826563   20.754288    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.521068    4.568063    9.897426    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.872020    4.575035   10.101634    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.238830    5.308180   12.137074    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.813567    5.318053   12.101643    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.139113    6.067605   14.259153    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.523197    6.064060   14.274535    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.515333    4.550440   16.412601    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898851    4.552576   16.408624    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196322    5.294368   18.543538    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.834733    5.298183   18.557405    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.116348    6.072916   20.664950    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509709    6.107431   20.583677    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.546269    0.015489   10.093409    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.843993    2.273143    9.970624    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.146859    3.034203   12.142397    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.846295    0.795059   12.137411    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.146509    1.530095   14.282067    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.452605    3.793606   14.280719    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.515344    0.014988   16.411150    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.827727    2.288595   16.410439    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119578    3.073744   18.582595    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806830    0.782816   18.538512    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.108627    1.506447   20.594948    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.429561    3.800224   20.786529    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.173363    4.583044   10.065744    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.447823    5.306118   12.157606    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.761290    6.065904   14.269095    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128805    4.550201   16.398786    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.425383    5.288860   18.548266    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.768086    6.065525   20.605362    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.165772    2.488399   22.632376    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.765151    4.036686    8.098348    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.510791    4.224105   25.773675    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.468294    0.237851    4.595208    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.415185    5.407421    5.357655    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.523789   -0.637627   26.347378    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.725608    5.132641   22.607151    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.013148    0.725130    8.015516    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.515026    5.028372    4.707788    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.656607   -1.100026   22.547435    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.099611    2.109756   22.529178    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.219541    3.801369    8.126182    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.434029    0.787431    8.170552    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.125500    7.019593   25.630217    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.781484    3.437647   26.446217    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.739341    3.763786    4.194021    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:12:04 -4669.318023  -2.92
iter:   2 00:12:59 -4669.300815  -3.88  -2.84
iter:   3 00:13:55 -4669.272437c -4.35  -2.88
iter:   4 00:14:48 -4669.259136c -4.53  -3.03
iter:   5 00:15:41 -4669.259116c -4.29  -3.22
iter:   6 00:16:36 -4669.254550c -4.71  -3.40
iter:   7 00:17:28 -4669.254627c -5.10  -3.61
iter:   8 00:18:23 -4669.254285c -5.53  -3.84
iter:   9 00:19:19 -4669.253670c -5.62  -4.02c
iter:  10 00:20:13 -4669.253602c -5.95  -4.11c
iter:  11 00:21:08 -4669.253588c -7.10  -4.28c
iter:  12 00:22:04 -4669.253536c -6.39  -4.36c
iter:  13 00:22:57 -4669.253532c -7.72c -4.70c

Converged after 13 iterations.

Dipole moment: (-21.119531, -23.895952, 0.096958) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.320729
Potential:     -536.398303
External:        +0.000000
XC:            -4638.296543
Entropy (-ST):   -0.509775
Local:           -0.624528
--------------------------
Free energy:   -4669.508419
Extrapolated:  -4669.253532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.26980    1.17442
  0   352      1.36460    0.71076
  0   353      1.39892    0.56231
  0   354      1.47581    0.30696

  1   351      0.75675    1.99172
  1   352      0.78024    1.98954
  1   353      1.16645    1.59991
  1   354      1.19366    1.50570


Fermi level: 1.30505

No gap

Forces in eV/Ang:
  0 Cu   -0.00428   -0.00072    0.00066
  1 Cu    0.00378   -0.00317   -0.01210
  2 Cu   -0.00233   -0.00235    0.01492
  3 Cu   -0.00454    0.00268    0.00095
  4 Cu    0.00388    0.01307   -0.01061
  5 Cu   -0.01020   -0.00359   -0.00151
  6 Cu    0.00212    0.00902   -0.00780
  7 Cu    0.00379    0.00375   -0.00577
  8 Cu   -0.01137    0.00179   -0.00340
  9 Cu   -0.00294    0.00375    0.00449
 10 Cu    0.00498    0.00304    0.00642
 11 Cu    0.00256    0.00012    0.00546
 12 Cu    0.00492   -0.00545    0.00163
 13 Cu   -0.00052   -0.00373    0.00355
 14 Cu   -0.00773    0.00228    0.00747
 15 Cu   -0.00513    0.00478   -0.00647
 16 Cu   -0.00394    0.00115   -0.00092
 17 Cu   -0.00130   -0.00217    0.00217
 18 Cu    0.00374   -0.00383    0.00338
 19 Cu    0.00575   -0.00558    0.00205
 20 Cu   -0.00331   -0.00496    0.00429
 21 Cu   -0.00339    0.00057   -0.00152
 22 Cu   -0.00076   -0.00889   -0.00811
 23 Cu    0.00365    0.00032    0.00330
 24 Cu    0.00169   -0.00409   -0.00020
 25 Cu    0.00453   -0.00745    0.00633
 26 Cu   -0.00845    0.00337   -0.01890
 27 Cu    0.00325    0.00413   -0.01015
 28 Cu   -0.00179    0.00176    0.00367
 29 Cu    0.00854   -0.00216    0.00798
 30 Cu    0.00873    0.00062    0.00904
 31 Cu   -0.01012    0.00173    0.00148
 32 Cu   -0.00222    0.00351   -0.00168
 33 Cu    0.00747   -0.00109    0.00025
 34 Cu   -0.00283   -0.00794    0.00463
 35 Cu    0.00676   -0.00094    0.00792
 36 Cu   -0.00765    0.00717   -0.01910
 37 Cu    0.00254   -0.00448    0.00814
 38 Cu   -0.00164    0.00165   -0.00649
 39 Cu   -0.00713    0.00019   -0.01383
 40 Cu   -0.00240    0.00576    0.00463
 41 Cu    0.00314    0.01045    0.00153
 42 Cu   -0.00775   -0.00523    0.00367
 43 Cu   -0.00643    0.00597    0.00432
 44 Cu    0.00109    0.00389   -0.00473
 45 Cu   -0.00572    0.00449    0.00796
 46 Cu   -0.00108   -0.00298    0.00383
 47 Cu    0.00282    0.00151    0.00046
 48 Cu   -0.01053    0.00169    0.00137
 49 Cu    0.00511    0.00413   -0.01523
 50 Cu   -0.00721    0.00344   -0.00257
 51 Cu    0.00413    0.00973    0.00231
 52 Cu   -0.00254    0.00101    0.00208
 53 Cu    0.00113    0.00213   -0.01103
 54 Cl    0.00274    0.00961   -0.00965
 55 Cl   -0.00118   -0.00545    0.00166
 56 Cl    0.00930   -0.02063   -0.00697
 57 Cl    0.00370   -0.00365    0.00308
 58 Cl   -0.01266   -0.06938   -0.04352
 59 Cl    0.01725    0.00251    0.01603
 60 Cl    0.00863    0.00222   -0.00324
 61 Cl    0.01176    0.00476    0.03229
 62 Cl    0.01108   -0.00646   -0.01507
 63 Cl   -0.00869   -0.01965   -0.00655
 64 Cl   -0.01919   -0.00433    0.00043
 65 Cl    0.01410    0.00360    0.01463
 66 Cl    0.02071   -0.01856    0.00799
 67 Cl   -0.00380   -0.00294   -0.00489
 68 Cl    0.01025    0.00279   -0.02376
 69 Cl   -0.00911    0.07806    0.03100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.918937    0.022433    9.978194    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.209745    2.280860    9.881322    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279536    0.011569   10.058523    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.601907    2.298855   10.036362    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.914922    3.017845   12.132066    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.614933    0.774567   12.155945    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.516522    3.034502   12.080687    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.197014    0.793368   12.121663    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.524839    1.526441   14.271484    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828456    3.795163   14.254303    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.908579    1.530898   14.294009    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.217457    3.792009   14.264665    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896934    0.013506   16.405615    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208686    2.289791   16.432123    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.282580    0.014715   16.414774    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.590056    2.289561   16.439364    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.890480    3.070269   18.599065    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592562    0.781719   18.537063    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.521399    3.054784   18.589768    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.197256    0.770383   18.545052    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.520603    1.525371   20.669925    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.824428    3.802759   20.799602    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.855209    1.526408   20.646252    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.199302    3.828004   20.758157    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.519653    4.568396    9.895581    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870254    4.572848   10.104293    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.238524    5.305867   12.139088    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.811468    5.313640   12.105891    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.138917    6.063527   14.263028    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.523257    6.061654   14.276801    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.516586    4.547728   16.413896    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900438    4.549690   16.409568    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.195938    5.293884   18.546227    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.834734    5.298228   18.560336    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.115668    6.076147   20.666690    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510227    6.108828   20.585205    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.544179    0.013104   10.097770    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.843285    2.273855    9.968301    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.145013    3.029368   12.145615    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.846452    0.792620   12.139897    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.146518    1.525883   14.284805    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.451297    3.790310   14.282197    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.517429    0.013267   16.413683    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.829168    2.285213   16.411841    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119534    3.073045   18.583905    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808620    0.781554   18.540540    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.108973    1.507644   20.595574    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.427782    3.803463   20.786440    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.172135    4.582734   10.071657    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.446613    5.303541   12.161840    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.762316    6.061966   14.271272    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.130285    4.547597   16.402219    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.425735    5.288755   18.551475    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.767441    6.067463   20.610142    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.153844    2.501156   22.628235    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.767391    4.053280    8.097785    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.535665    4.218472   25.754385    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.475740    0.226837    4.592451    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.423883    5.430491    5.340342    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.528319   -0.632645   26.366226    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.698235    5.133116   22.611457    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.039372    0.760207    8.021900    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.513073    5.017369    4.719202    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.646839   -1.085181   22.550503    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.093698    2.109772   22.530979    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.231838    3.807263    8.126326    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.448595    0.785456    8.168846    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.128947    7.018025   25.639167    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.786762    3.415768   26.357818    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.718976    3.783575    4.179209    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:24:23 -4669.365938  -2.91
iter:   2 00:25:17 -4669.433779  -3.44  -2.73
iter:   3 00:26:12 -4669.265063c -4.10  -2.65
iter:   4 00:27:08 -4669.257069c -4.53  -3.14
iter:   5 00:28:01 -4669.256011c -4.93  -3.41
iter:   6 00:28:57 -4669.255964c -4.71  -3.51
iter:   7 00:29:51 -4669.255179c -5.73  -3.66
iter:   8 00:30:46 -4669.254328c -5.69  -3.89
iter:   9 00:31:41 -4669.254168c -6.08  -4.06c
iter:  10 00:32:35 -4669.254098c -6.10  -4.14c
iter:  11 00:33:31 -4669.254091c -6.90  -4.26c
iter:  12 00:34:29 -4669.254045c -6.69  -4.39c
iter:  13 00:35:22 -4669.254043c -7.72c -4.70c

Converged after 13 iterations.

Dipole moment: (-21.724456, -22.916556, 0.089395) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.367711
Potential:     -536.432404
External:        +0.000000
XC:            -4638.307302
Entropy (-ST):   -0.510122
Local:           -0.626986
--------------------------
Free energy:   -4669.509104
Extrapolated:  -4669.254043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.27291    1.17492
  0   352      1.36448    0.72604
  0   353      1.40248    0.56087
  0   354      1.47992    0.30461

  1   351      0.75800    1.99188
  1   352      0.78328    1.98956
  1   353      1.17259    1.59041
  1   354      1.19699    1.50524


Fermi level: 1.30825

No gap

Forces in eV/Ang:
  0 Cu   -0.00696   -0.00490    0.00655
  1 Cu    0.00765   -0.00194   -0.00292
  2 Cu   -0.00273   -0.00787    0.01170
  3 Cu   -0.00890    0.00175    0.00880
  4 Cu    0.00429    0.01968   -0.02251
  5 Cu   -0.00943   -0.00437   -0.00750
  6 Cu    0.00174    0.01070   -0.01114
  7 Cu    0.00665   -0.00192   -0.00945
  8 Cu   -0.01261    0.00602   -0.00371
  9 Cu   -0.00104    0.00648    0.00130
 10 Cu    0.00660    0.00509    0.00593
 11 Cu    0.00288   -0.00166    0.00857
 12 Cu    0.01199   -0.01019    0.00754
 13 Cu   -0.00099   -0.00376    0.01127
 14 Cu   -0.01068    0.00377    0.01321
 15 Cu   -0.00648    0.00952   -0.00210
 16 Cu   -0.00469   -0.00351   -0.00275
 17 Cu    0.00108   -0.00114   -0.00964
 18 Cu    0.00582   -0.00341    0.00151
 19 Cu    0.00786   -0.00680   -0.00386
 20 Cu    0.00668   -0.00881    0.01512
 21 Cu   -0.00193   -0.00313   -0.00040
 22 Cu   -0.00137   -0.01577   -0.00787
 23 Cu    0.00489    0.00755    0.00496
 24 Cu    0.00211   -0.00477    0.00560
 25 Cu    0.01159   -0.00241    0.00934
 26 Cu   -0.01140    0.00403   -0.03200
 27 Cu    0.00792    0.00953   -0.01569
 28 Cu   -0.00246    0.00491    0.00184
 29 Cu    0.01041   -0.00774    0.00627
 30 Cu    0.00745    0.00286    0.01411
 31 Cu   -0.01433    0.00392    0.00520
 32 Cu   -0.00174    0.00350   -0.00222
 33 Cu    0.00847   -0.00259   -0.00406
 34 Cu   -0.00789   -0.00840    0.00137
 35 Cu    0.00517   -0.00134    0.01786
 36 Cu   -0.00726    0.01257   -0.03014
 37 Cu   -0.00109   -0.01025    0.00610
 38 Cu    0.00016    0.00880   -0.01857
 39 Cu   -0.00954   -0.00215   -0.02294
 40 Cu   -0.00261    0.01070    0.00710
 41 Cu    0.00703    0.00863    0.00438
 42 Cu   -0.01423   -0.01011    0.00344
 43 Cu   -0.00838    0.01002    0.00758
 44 Cu    0.00013    0.00713   -0.00870
 45 Cu   -0.01459    0.00648    0.00571
 46 Cu   -0.00963   -0.00513    0.00986
 47 Cu    0.00412    0.00264   -0.00086
 48 Cu   -0.01353    0.00018    0.00443
 49 Cu    0.00577    0.00455   -0.02210
 50 Cu   -0.01229    0.00541   -0.00130
 51 Cu    0.00186    0.01298    0.00234
 52 Cu   -0.00142    0.00358   -0.00172
 53 Cu    0.00115    0.00136   -0.01043
 54 Cl   -0.00369    0.00572   -0.00833
 55 Cl    0.00397    0.00246    0.00800
 56 Cl   -0.02696   -0.02664    0.03473
 57 Cl    0.00349   -0.00496    0.00259
 58 Cl   -0.00915   -0.05530   -0.02302
 59 Cl    0.01046   -0.00329    0.01025
 60 Cl    0.01036    0.00796   -0.00287
 61 Cl    0.03358   -0.00712    0.03990
 62 Cl    0.00712    0.01705   -0.01148
 63 Cl    0.00131   -0.02562   -0.00705
 64 Cl   -0.01538   -0.00940    0.00412
 65 Cl    0.00341   -0.00130    0.01247
 66 Cl    0.00698   -0.02460    0.03382
 67 Cl    0.00221   -0.01109   -0.01770
 68 Cl    0.01299    0.01648   -0.01947
 69 Cl   -0.00884    0.04742    0.02407

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.919602    0.022603    9.975417    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.211043    2.280742    9.881896    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279802    0.010888   10.058972    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.602471    2.299282   10.036464    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.915478    3.019333   12.131122    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.615666    0.775648   12.154984    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.516942    3.035790   12.080710    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.197741    0.794332   12.120199    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.524777    1.528234   14.270973    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828801    3.796890   14.252976    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.908801    1.532181   14.293396    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.217440    3.793218   14.264549    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897062    0.014074   16.404897    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208268    2.290633   16.432456    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.281894    0.016029   16.414147    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.589569    2.290757   16.438744    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.890264    3.069851   18.598565    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592566    0.781763   18.535808    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.521618    3.054769   18.589422    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.197449    0.770222   18.544654    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.521789    1.524027   20.670526    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.825378    3.801239   20.798810    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.855776    1.524972   20.646042    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.200216    3.827426   20.756606    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.520220    4.568263    9.896320    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870962    4.573725   10.103227    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.238647    5.306794   12.138280    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.812309    5.315409   12.104188    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.138995    6.065162   14.261474    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.523233    6.062619   14.275892    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.516084    4.548815   16.413377    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.899802    4.550847   16.409190    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196092    5.294078   18.545149    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.834734    5.298210   18.559161    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.115941    6.074852   20.665992    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510019    6.108268   20.584592    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.545017    0.014060   10.096022    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.843569    2.273570    9.969232    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.145753    3.031307   12.144325    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.846389    0.793598   12.138901    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.146514    1.527572   14.283708    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.451821    3.791632   14.281605    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.516593    0.013957   16.412668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.828590    2.286569   16.411279    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119551    3.073325   18.583380    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807902    0.782060   18.539727    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.108834    1.507164   20.595323    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.428495    3.802164   20.786476    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.172627    4.582858   10.069287    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.447098    5.304574   12.160142    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.761905    6.063544   14.270399    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.129692    4.548641   16.400843    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.425594    5.288797   18.550189    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.767699    6.066686   20.608226    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.158626    2.496042   22.629895    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.766493    4.046628    8.098010    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.525694    4.220730   25.762118    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.472755    0.231252    4.593556    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.420396    5.421243    5.347282    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.526503   -0.634642   26.358671    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.709208    5.132926   22.609731    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.028860    0.746146    8.019341    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.513856    5.021779    4.714626    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.650754   -1.091132   22.549273    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.096069    2.109766   22.530257    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.226908    3.804900    8.126269    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.442756    0.786248    8.169530    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.127565    7.018654   25.635579    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.784647    3.424538   26.393255    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.727140    3.775643    4.185147    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:36:48 -4669.265527  -3.73
iter:   2 00:37:41 -4669.272147  -4.41  -3.20
iter:   3 00:38:36 -4669.255852c -5.06  -3.13
iter:   4 00:39:31 -4669.254545c -5.53  -3.55
iter:   5 00:40:21 -4669.254391c -5.78  -3.83
iter:   6 00:41:17 -4669.254392c -5.76  -3.93
iter:   7 00:42:12 -4669.254288c -6.67  -4.08c
iter:   8 00:43:07 -4669.254195c -6.46  -4.32c
iter:   9 00:44:03 -4669.254190c -7.24  -4.59c
iter:  10 00:44:58 -4669.254200c -7.07  -4.70c
iter:  11 00:45:52 -4669.254191c -7.66c -4.71c

Converged after 11 iterations.

Dipole moment: (-21.502791, -23.307994, 0.094260) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.389374
Potential:     -536.451700
External:        +0.000000
XC:            -4638.309724
Entropy (-ST):   -0.509984
Local:           -0.627148
--------------------------
Free energy:   -4669.509183
Extrapolated:  -4669.254191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.27169    1.17491
  0   352      1.36456    0.72004
  0   353      1.40112    0.56144
  0   354      1.47837    0.30547

  1   351      0.75754    1.99182
  1   352      0.78215    1.98955
  1   353      1.17026    1.59402
  1   354      1.19570    1.50550


Fermi level: 1.30703

No gap

Forces in eV/Ang:
  0 Cu   -0.00525   -0.00303    0.00312
  1 Cu    0.00478   -0.00340   -0.00779
  2 Cu   -0.00242   -0.00536    0.01216
  3 Cu   -0.00657    0.00255    0.00482
  4 Cu    0.00415    0.01572   -0.01789
  5 Cu   -0.00988   -0.00360   -0.00511
  6 Cu    0.00205    0.00938   -0.00982
  7 Cu    0.00485    0.00034   -0.00841
  8 Cu   -0.01168    0.00445   -0.00454
  9 Cu   -0.00172    0.00491    0.00208
 10 Cu    0.00458    0.00381    0.00554
 11 Cu    0.00290   -0.00081    0.00716
 12 Cu    0.00780   -0.00772    0.00429
 13 Cu   -0.00168   -0.00390    0.00807
 14 Cu   -0.00857    0.00384    0.00996
 15 Cu   -0.00607    0.00638   -0.00440
 16 Cu   -0.00516   -0.00226   -0.00174
 17 Cu   -0.00015   -0.00113   -0.00500
 18 Cu    0.00507   -0.00375    0.00231
 19 Cu    0.00606   -0.00592   -0.00138
 20 Cu    0.00188   -0.00653    0.00952
 21 Cu   -0.00234   -0.00167   -0.00141
 22 Cu   -0.00111   -0.01251   -0.00916
 23 Cu    0.00470    0.00362    0.00371
 24 Cu    0.00266   -0.00376    0.00219
 25 Cu    0.00738   -0.00521    0.00639
 26 Cu   -0.00996    0.00407   -0.02599
 27 Cu    0.00620    0.00783   -0.01359
 28 Cu   -0.00285    0.00397    0.00227
 29 Cu    0.00909   -0.00435    0.00670
 30 Cu    0.00768    0.00297    0.01176
 31 Cu   -0.01218    0.00288    0.00291
 32 Cu   -0.00187    0.00406   -0.00260
 33 Cu    0.00786   -0.00168   -0.00218
 34 Cu   -0.00595   -0.00786    0.00150
 35 Cu    0.00613   -0.00085    0.01282
 36 Cu   -0.00778    0.00988   -0.02652
 37 Cu    0.00070   -0.00850    0.00618
 38 Cu   -0.00088    0.00455   -0.01365
 39 Cu   -0.00794   -0.00060   -0.01809
 40 Cu   -0.00149    0.00800    0.00537
 41 Cu    0.00546    0.00792    0.00298
 42 Cu   -0.01099   -0.00801    0.00294
 43 Cu   -0.00645    0.00768    0.00564
 44 Cu    0.00109    0.00506   -0.00710
 45 Cu   -0.01012    0.00614    0.00647
 46 Cu   -0.00532   -0.00334    0.00621
 47 Cu    0.00309    0.00098   -0.00081
 48 Cu   -0.01150    0.00087    0.00180
 49 Cu    0.00503    0.00472   -0.01960
 50 Cu   -0.00895    0.00522   -0.00204
 51 Cu    0.00264    0.01111    0.00144
 52 Cu   -0.00174    0.00182   -0.00042
 53 Cu    0.00115    0.00172   -0.01143
 54 Cl    0.00131    0.00883   -0.00723
 55 Cl    0.00179   -0.00030    0.00748
 56 Cl   -0.00687   -0.02286    0.00786
 57 Cl    0.00527   -0.01267    0.00257
 58 Cl   -0.01695   -0.05202   -0.02567
 59 Cl    0.01432    0.00014    0.01314
 60 Cl    0.00834    0.00564   -0.00379
 61 Cl    0.02214   -0.00135    0.03459
 62 Cl    0.01242    0.00317   -0.01737
 63 Cl   -0.00439   -0.02376   -0.00445
 64 Cl   -0.02031   -0.00699    0.00239
 65 Cl    0.01059    0.00391    0.01465
 66 Cl    0.01673   -0.02033    0.02365
 67 Cl   -0.00217   -0.00523   -0.00921
 68 Cl    0.02830    0.01984   -0.01499
 69 Cl   -0.00556    0.05790    0.02156

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.918229    0.021680    9.978297    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.210178    2.280667    9.880430    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279733    0.010848   10.060642    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.601033    2.299216   10.036516    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.915937    3.019732   12.130426    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.614252    0.774810   12.155752    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.516720    3.036409   12.079754    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.197136    0.793883   12.119967    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.522681    1.527823   14.270706    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.829087    3.796209   14.254852    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.908336    1.532004   14.294403    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.218351    3.793158   14.266336    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897345    0.013689   16.405988    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.207119    2.289910   16.433541    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.281218    0.015915   16.415638    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587967    2.290786   16.438367    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889622    3.070063   18.598880    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592184    0.781909   18.535575    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.521737    3.054850   18.589411    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.198118    0.769127   18.545192    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.520211    1.524122   20.669840    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.824542    3.801797   20.796822    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.854716    1.523685   20.643480    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.200352    3.827973   20.757237    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.519790    4.567721    9.895672    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870954    4.572518   10.104638    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.237664    5.307161   12.137657    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.812047    5.314834   12.104799    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.138915    6.064682   14.262886    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.524358    6.061916   14.278071    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.517640    4.548948   16.415766    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.899359    4.550710   16.410660    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196113    5.294747   18.545881    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.836537    5.298848   18.560235    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.115422    6.074105   20.668853    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511067    6.108376   20.585048    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.544698    0.013628   10.095973    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.843506    2.272685    9.970079    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.145817    3.030669   12.144753    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.845106    0.793731   12.138053    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.145638    1.527334   14.285060    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.452822    3.792245   14.282369    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.516394    0.013352   16.414406    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.827250    2.286700   16.412242    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120026    3.074364   18.582861    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807848    0.782866   18.540871    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.108423    1.506920   20.595049    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.429236    3.802006   20.787383    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.171116    4.583139   10.071691    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.447323    5.304932   12.159496    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.761531    6.063911   14.271300    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.131113    4.549814   16.402570    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.426439    5.289145   18.553088    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.768423    6.067766   20.610100    ( 0.0000,  0.0000,  0.0000)
  54 Cl     8.157202    2.499071   22.627424    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.765956    4.052220    8.097610    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.533066    4.216210   25.760601    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.476097    0.225374    4.588737    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.419519    5.425389    5.338396    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.530181   -0.632550   26.370542    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.703116    5.132695   22.609989    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.034307    0.756130    8.024673    ( 0.0000,  0.0000,  0.0000)
  62 Cl     5.519375    5.016207    4.708931    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.645733   -1.092460   22.550040    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.090447    2.109166   22.529609    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.232040    3.804334    8.128217    ( 0.0000,  0.0000,  0.0000)
  66 Cl     1.446699    0.781756    8.170781    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.127312    7.019933   25.637493    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.787832    3.420515   26.374653    ( 0.0000,  0.0000,  0.0000)
  69 Cl     1.723442    3.785892    4.172221    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:47:15 -4669.303438  -3.72
iter:   2 00:48:09 -4669.331932  -3.84  -2.93
iter:   3 00:49:04 -4669.257163c -4.52  -2.87
iter:   4 00:49:59 -4669.256360c -5.66  -3.52
iter:   5 00:50:53 -4669.256183c -5.27  -3.66
iter:   6 00:51:48 -4669.255830c -5.72  -3.86
iter:   7 00:52:44 -4669.255850c -6.45  -4.06c
iter:   8 00:53:39 -4669.255793c -6.11  -4.12c
iter:   9 00:54:34 -4669.255758c -7.39  -4.41c
iter:  10 00:55:24 -4669.255728c -6.64  -4.53c
iter:  11 00:56:19 -4669.255737c -7.14  -4.70c
iter:  12 00:57:05 -4669.255721c -7.22  -4.83c
iter:  13 00:57:52 -4669.255720c -8.03c -4.99c

Converged after 13 iterations.

Dipole moment: (-21.641096, -23.055538, 0.085112) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2632037.589752)

Kinetic:       +506.826270
Potential:     -536.793595
External:        +0.000000
XC:            -4638.408390
Entropy (-ST):   -0.510103
Local:           -0.624953
--------------------------
Free energy:   -4669.510771
Extrapolated:  -4669.255720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      1.27442    1.17664
  0   352      1.36680    0.72400
  0   353      1.40415    0.56170
  0   354      1.48203    0.30399

  1   351      0.75973    1.99189
  1   352      0.78474    1.98960
  1   353      1.17434    1.59084
  1   354      1.19917    1.50410


Fermi level: 1.31013

No gap

Forces in eV/Ang:
  0 Cu   -0.00429    0.00018    0.00488
  1 Cu    0.00319   -0.00091   -0.00056
  2 Cu   -0.00422   -0.00686    0.00581
  3 Cu   -0.00359   -0.00081    0.00669
  4 Cu    0.00207    0.00900   -0.00890
  5 Cu   -0.00551    0.00142    0.00187
  6 Cu    0.00095    0.00864   -0.00267
  7 Cu    0.00312    0.00221   -0.00309
  8 Cu   -0.00382    0.00496   -0.00098
  9 Cu   -0.00022    0.00570   -0.00215
 10 Cu    0.00315    0.00521    0.00117
 11 Cu   -0.00085    0.00151    0.00270
 12 Cu    0.00579   -0.00405    0.00458
 13 Cu    0.00085   -0.00028    0.00685
 14 Cu   -0.00724    0.00272    0.00640
 15 Cu   -0.00134    0.00609   -0.00117
 16 Cu    0.00016   -0.00271   -0.00291
 17 Cu    0.00090   -0.00221   -0.00667
 18 Cu    0.00133   -0.00141    0.00432
 19 Cu    0.00358   -0.00224   -0.00088
 20 Cu    0.00424   -0.00599    0.01695
 21 Cu    0.00038   -0.00591    0.00261
 22 Cu    0.00263   -0.00736   -0.00199
 23 Cu    0.00172    0.00303    0.00399
 24 Cu    0.00080   -0.00420    0.00413
 25 Cu    0.00619   -0.00161   -0.00005
 26 Cu   -0.00405    0.00177   -0.01201
 27 Cu    0.00348    0.00833   -0.00492
 28 Cu   -0.00134    0.00406   -0.00244
 29 Cu    0.00125   -0.00306    0.00001
 30 Cu   -0.00039    0.00182    0.00763
 31 Cu   -0.00661    0.00284    0.00173
 32 Cu   -0.00008    0.00099    0.00095
 33 Cu    0.00011   -0.00181   -0.00114
 34 Cu   -0.00526   -0.00352   -0.00326
 35 Cu   -0.00050   -0.00042    0.00971
 36 Cu   -0.00510    0.00115   -0.01181
 37 Cu   -0.00106   -0.00520    0.00407
 38 Cu   -0.00071    0.00629   -0.00685
 39 Cu   -0.00488    0.00021   -0.00705
 40 Cu   -0.00178    0.00757    0.00206
 41 Cu    0.00197    0.00564   -0.00088
 42 Cu   -0.00923   -0.00359   -0.00086
 43 Cu   -0.00448    0.00648    0.00333
 44 Cu    0.00001    0.00004   -0.00366
 45 Cu   -0.00998    0.00315    0.00383
 46 Cu   -0.00706   -0.00267    0.00552
 47 Cu    0.00090    0.00157   -0.00160
 48 Cu   -0.00482   -0.00004    0.00381
 49 Cu    0.00153    0.00393   -0.00808
 50 Cu   -0.00666    0.00396   -0.00357
 51 Cu   -0.00201    0.00536   -0.00127
 52 Cu   -0.00082    0.00307   -0.00225
 53 Cu   -0.00374   -0.00151   -0.00523
 54 Cl   -0.00449    0.00615   -0.00288
 55 Cl    0.00619    0.00059    0.00042
 56 Cl    0.01352   -0.01054    0.00739
 57 Cl    0.00338    0.00111    0.00241
 58 Cl   -0.01432   -0.01939   -0.00067
 59 Cl    0.01392   -0.00241    0.01002
 60 Cl    0.00952    0.00349    0.00172
 61 Cl    0.02501   -0.00046    0.00506
 62 Cl    0.00786    0.00738   -0.01432
 63 Cl    0.00645   -0.01875   -0.00611
 64 Cl   -0.01230   -0.00963    0.00106
 65 Cl    0.00234   -0.00052   -0.00032
 66 Cl    0.01140   -0.01786    0.01907
 67 Cl    0.00082   -0.00819   -0.01480
 68 Cl   -0.01320    0.00404   -0.00417
 69 Cl   -0.00382    0.01940    0.00089

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   611.431   611.426   0.5% |
 Symmetrize density:                         0.005     0.005   0.0% |
Forces:                                   2511.079  2511.079   2.0% ||
Hamiltonian:                               942.835     2.076   0.0% |
 Atomic:                                    43.632    14.392   0.0% |
  XC Correction:                            29.239    29.239   0.0% |
 Calculate atomic Hamiltonians:            235.842   235.842   0.2% |
 Communicate:                                6.758     6.758   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.608     0.608   0.0% |
 XC 3D grid:                               653.917    96.168   0.1% |
  VdW-DF integral:                         557.749    24.394   0.0% |
   Convolution:                             39.840    39.840   0.0% |
   FFT:                                     19.824    19.824   0.0% |
   gather:                                 195.351   195.351   0.2% |
   hmm1:                                    11.795    11.795   0.0% |
   hmm2:                                    28.590    28.590   0.0% |
   iFFT:                                    20.694    20.694   0.0% |
   potential:                              211.865     2.730   0.0% |
    collect:                                32.289    32.289   0.0% |
    p1:                                     97.722    97.722   0.1% |
    p2:                                     40.503    40.503   0.0% |
    sum:                                    38.621    38.621   0.0% |
   splines:                                  5.396     5.396   0.0% |
LCAO initialization:                       265.204     0.509   0.0% |
 LCAO eigensolver:                          14.249     0.002   0.0% |
  Blacs Orbital Layouts:                     0.782     0.001   0.0% |
   General diagonalize:                      0.770     0.770   0.0% |
   Redistribute coefs:                       0.007     0.007   0.0% |
   Send coefs to domains:                    0.004     0.004   0.0% |
  Calculate projections:                     0.017     0.017   0.0% |
  Distribute overlap matrix:                12.887     0.001   0.0% |
   Scalapack redistribute:                   0.016     0.016   0.0% |
   blocked summation:                       12.870    12.870   0.0% |
  Potential matrix:                          0.346     0.346   0.0% |
  SparseAtomicCorrection:                    0.034     0.034   0.0% |
  Sum over cells:                            0.181     0.181   0.0% |
 LCAO to grid:                             247.801   247.801   0.2% |
 Set positions (LCAO WFS):                   2.645     0.062   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.078     0.078   0.0% |
  ST tci:                                    0.452     0.452   0.0% |
  Scalapack redistribute:                    0.034     0.034   0.0% |
  blocked summation:                         1.855     1.855   0.0% |
  mktci:                                     0.161     0.161   0.0% |
PWDescriptor:                                0.982     0.982   0.0% |
Redistribute:                                0.605     0.605   0.0% |
SCF-cycle:                               119613.721  4936.673   3.9% |-|
 Davidson:                               87170.200 21028.007  16.8% |------|
  Apply H:                                9318.517  9163.035   7.3% |--|
   HMM T:                                  155.482   155.482   0.1% |
  Subspace diag:                         15138.668     0.570   0.0% |
   calc_h_matrix:                        11420.442  2258.861   1.8% ||
    Apply H:                              9161.580  8990.416   7.2% |--|
     HMM T:                                171.165   171.165   0.1% |
   diagonalize:                            524.540   524.540   0.4% |
   rotate_psi:                            3193.116  3193.116   2.5% ||
  calc. matrices:                        32541.283 14214.853  11.3% |----|
   Apply H:                              18326.430 18018.820  14.4% |-----|
    HMM T:                                 307.611   307.611   0.2% |
  diagonalize:                            3217.041  3217.041   2.6% ||
  rotate_psi:                             5926.684  5926.684   4.7% |-|
 Density:                                10526.306     0.117   0.0% |
  Atomic density matrices:                  30.835    30.835   0.0% |
  Mix:                                    5116.228  5116.228   4.1% |-|
  Multipole moments:                         2.125     2.125   0.0% |
  Pseudo density:                         5377.002  5376.907   4.3% |-|
   Symmetrize density:                       0.094     0.094   0.0% |
 Hamiltonian:                            16413.042    40.608   0.0% |
  Atomic:                                  729.184   205.525   0.2% |
   XC Correction:                          523.659   523.659   0.4% |
  Calculate atomic Hamiltonians:          4231.266  4231.266   3.4% ||
  Communicate:                             134.610   134.610   0.1% |
  Poisson:                                  10.870    10.870   0.0% |
  XC 3D grid:                            11266.504  1553.301   1.2% |
   VdW-DF integral:                       9713.203   419.162   0.3% |
    Convolution:                           674.651   674.651   0.5% |
    FFT:                                   348.939   348.939   0.3% |
    gather:                               3457.337  3457.337   2.8% ||
    hmm1:                                  258.457   258.457   0.2% |
    hmm2:                                  496.750   496.750   0.4% |
    iFFT:                                  358.508   358.508   0.3% |
    potential:                            3699.373    48.433   0.0% |
     collect:                              560.969   560.969   0.4% |
     p1:                                  1704.030  1704.030   1.4% ||
     p2:                                   709.265   709.265   0.6% |
     sum:                                  676.676   676.676   0.5% |
    splines:                                 0.025     0.025   0.0% |
 Orthonormalize:                           567.501     0.053   0.0% |
  calc_s_matrix:                            60.676    60.676   0.0% |
  inverse-cholesky:                        143.167   143.167   0.1% |
  projections:                             272.087   272.087   0.2% |
  rotate_psi_s:                             91.518    91.518   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                    1518.191  1518.191   1.2% |
-------------------------------------------------------------------
Total:                                             125464.049 100.0%

Memory usage: 1.29 GiB
Date: Wed Oct 19 00:58:13 2022
