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

User:   thorkong@node043.cluster
Date:   Mon Oct 17 14:48:51 2022
Arch:   x86_64
Pid:    17665
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): 63070, 63184
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=2x2, blocksize=64
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 45*48*175 grid
  Fine grid: 90*96*350 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 90*96*350 grid
  Using the BEEF-vdW Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.57 MiB
  Calculator: 937.13 MiB
    Density: 47.05 MiB
      Arrays: 18.85 MiB
      Localized functions: 20.94 MiB
      Mixer: 7.25 MiB
    Hamiltonian: 12.84 MiB
      Arrays: 12.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.51 MiB
    Wavefunctions: 877.24 MiB
      Arrays psit_nG: 412.64 MiB
      Eigensolver: 445.42 MiB
      Projections: 1.93 MiB
      Projectors: 2.41 MiB
      PW-descriptor: 14.84 MiB

Total number of cores used: 32
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 4
                      2 x 2 x 8 (xc only)

Number of atoms: 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 Cu  ClCu  Cl Cu           
                                     
         Cu    Cu    CCu    Cu       
       Cu    Cu    Cu     Cu         
              Cu    Cu               
           Cu    CCu    Cu           
         Cu    Cu    CCu    Cu       
                                     
       Cu    CCu   CCu    Cu         
           Cu    CCu   CCu           
                                     
         Cu    Cu    CCu    Cu       
             Cu     Cu    Cu         
       Cu     Cu    Cu               
           Cu Cl  CuCl  Cu Cl        
            Cl                       
                   Cl                
          Cl     Cl    Cl            
                                     
                                     
                                     
                                     

Positions:
   0 Cu     1.851874    1.842086   10.044767    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572048    0.518337   11.854739    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.208369    0.549454   11.826759    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885044    1.836608   13.699605    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579320    0.526826   15.560947    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185437    0.522508   15.555968    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.901068    1.854575   17.424612    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.575906    0.561899   19.206760    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.188310    0.488633   19.210481    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574574    3.144633   11.846476    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575916    3.143785   15.552326    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.546349    3.145891   19.206137    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.147069    1.821677   10.043621    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.794000    0.540777   11.820405    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114080    1.831917   13.694773    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808982    0.523918   15.556714    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113100    1.827061   17.396972    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.807880    0.526790   19.217827    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.494064    1.763231    9.932089    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.496146    4.525263    9.931071    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.207669    3.147945   11.830838    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.791432    3.139321   11.831411    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501104    1.833097   13.705422    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500286    4.451342   13.700374    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191019    3.143173   15.550169    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806714    3.142761   15.552225    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.483820    1.848780   17.430757    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.483576    4.446716   17.420218    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.195113    3.070202   19.320757    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.840799    3.127025   19.209886    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.850636    4.467419   10.041562    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883456    7.067453   10.032493    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.578168    5.767618   11.853682    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.207330    5.746015   11.820678    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884398    4.451712   13.698510    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882140    7.070634   13.694193    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577138    5.762455   15.555937    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190200    5.761333   15.545038    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.899950    4.455283   17.419419    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.897387    7.053708   17.430112    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.544416    5.772752   19.207193    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.197353    5.832220   19.317966    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.144990    4.448863   10.045121    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115261    7.033008   10.044024    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790284    5.740371   11.826573    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115409    4.450638   13.698320    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111993    7.067752   13.689826    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806194    5.757852   15.551058    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116689    4.449777   17.404260    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119110    7.076103   17.395949    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.839650    5.752596   19.206190    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.502840    7.106124   10.040718    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505854    7.072213   13.694900    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.482985    7.045347   17.423899    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.111134    4.453599   21.202893    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.580310    3.143724    8.048163    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.867046    5.767436    8.237027    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.561128    1.853895   21.006449    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.840224    7.039810   21.008038    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.093286    0.367959    8.057112    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.130126    5.740935    8.244573    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.824339    1.826908   21.013856    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.561128    7.353895   21.006449    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.699919    0.405738    8.070012    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.498586    5.754186    8.240800    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.192734    1.840401   21.010153    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.832282    4.433359   21.010947    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.783482    3.086587    8.153520    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.396602    0.386848    8.063562    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.200676    7.196853   21.007243    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:54:36 -5170.364245
iter:   2 14:55:33 -4865.773381  +1.10  -0.66
iter:   3 14:56:30 -4724.252157  +0.19  -0.93
iter:   4 14:57:28 -4692.386417  -0.59  -1.19
iter:   5 14:58:26 -4677.185813  -1.23  -1.34
iter:   6 14:59:46 -4656.761161  -1.38  -1.42
iter:   7 15:00:37 -4654.895566  -2.33  -1.56
iter:   8 15:01:26 -4658.319296  -2.30  -1.60
iter:   9 15:02:14 -4665.133870  -2.11  -1.61
iter:  10 15:03:02 -4667.611835  -1.89  -1.67
iter:  11 15:03:50 -4666.544114  -2.33  -1.55
iter:  12 15:04:39 -4660.695379  -3.12  -1.55
iter:  13 15:05:27 -4658.570467  -3.01  -1.63
iter:  14 15:06:15 -4668.887185  -2.58  -1.63
iter:  15 15:07:03 -4656.617657  -1.74  -1.54
iter:  16 15:08:01 -4654.599587  -2.22  -1.68
iter:  17 15:08:59 -4652.889301  -3.12  -1.84
iter:  18 15:09:58 -4652.672043  -3.72  -2.08
iter:  19 15:10:56 -4652.521058  -2.96  -2.13
iter:  20 15:11:54 -4652.289806  -2.91  -2.14
iter:  21 15:12:52 -4652.274048c -3.71  -2.43
iter:  22 15:13:50 -4652.219674c -3.99  -2.53
iter:  23 15:14:41 -4652.200498c -4.75  -2.79
iter:  24 15:15:39 -4652.199610c -4.93  -2.95
iter:  25 15:16:38 -4652.196145c -4.82  -2.98
iter:  26 15:17:50 -4652.195649c -4.97  -3.14
iter:  27 15:18:58 -4652.196153c -5.20  -3.28
iter:  28 15:19:57 -4652.193194c -5.53  -3.41
iter:  29 15:20:56 -4652.194467c -6.01  -3.59
iter:  30 15:22:03 -4652.193852c -6.47  -3.62
iter:  31 15:23:07 -4652.193361c -5.89  -3.75
iter:  32 15:24:07 -4652.193373c -6.78  -3.88
iter:  33 15:25:06 -4652.193388c -6.78  -4.06c
iter:  34 15:26:05 -4652.193557c -6.68  -4.15c
iter:  35 15:27:04 -4652.193417c -7.72c -4.19c

Converged after 35 iterations.

Dipole moment: (-16.864852, -46.478477, 0.089819) |e|*Ang

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

Kinetic:       +717.960625
Potential:     -695.905158
External:        +0.000000
XC:            -4673.003774
Entropy (-ST):   -0.883330
Local:           -0.803444
--------------------------
Free energy:   -4652.635082
Extrapolated:  -4652.193417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.48612    1.55210
  0   352      0.57854    1.15795
  0   353      0.60948    1.00460
  0   354      0.63041    0.90028

  1   351      0.55528    1.26886
  1   352      0.60063    1.04883
  1   353      0.67074    0.70712
  1   354      0.74448    0.41475


Fermi level: 0.61040

No gap

Forces in eV/Ang:
  0 Cu    0.09193   -0.04057    0.44785
  1 Cu    0.04457   -0.02487    0.16647
  2 Cu   -0.05504   -0.05924    0.17201
  3 Cu    0.00902   -0.00013    0.01463
  4 Cu    0.00848    0.00659   -0.04503
  5 Cu    0.01545    0.01817   -0.05426
  6 Cu   -0.03856   -0.11353   -0.32580
  7 Cu    0.02165    0.06465   -1.82257
  8 Cu   -0.02366    0.12628   -1.32538
  9 Cu   -0.09152    0.00990    0.13617
 10 Cu    0.00410   -0.00618   -0.05871
 11 Cu    0.22187    0.71866   -0.42313
 12 Cu   -0.23473    0.18582   -0.14227
 13 Cu    0.01176   -0.09335    0.21617
 14 Cu   -0.01540   -0.00190    0.10387
 15 Cu   -0.02591   -0.02217   -0.04131
 16 Cu   -0.03334   -0.05450   -0.27288
 17 Cu    0.01474    0.64195   -3.10950
 18 Cu    0.11757    0.38530    0.45717
 19 Cu    0.11875   -1.50840    1.90134
 20 Cu    0.05893    0.00356    0.00638
 21 Cu    0.01856    0.00041   -0.14125
 22 Cu    0.00451    0.00579    0.06544
 23 Cu   -0.00035   -0.00593    0.02141
 24 Cu   -0.00123    0.00582   -0.02872
 25 Cu   -0.00008    0.01238   -0.03071
 26 Cu    0.07511   -0.04116   -0.30501
 27 Cu   -0.07539    0.01108   -0.02044
 28 Cu   -0.14092    1.47782   -1.99532
 29 Cu   -0.07297    0.19988   -1.30740
 30 Cu    0.09591   -0.48309    0.72723
 31 Cu   -0.05675    0.31860    1.28994
 32 Cu    0.02978    0.05613    0.27413
 33 Cu   -0.07635    0.03577    0.30061
 34 Cu    0.00005   -0.00851    0.01430
 35 Cu    0.02693    0.02027    0.04251
 36 Cu    0.01735    0.00007   -0.09359
 37 Cu   -0.00552   -0.00684   -0.05541
 38 Cu   -0.01217    0.00482    0.15146
 39 Cu   -0.00280    0.08300   -0.31712
 40 Cu    0.22905   -0.36244   -0.02646
 41 Cu   -0.17912   -1.01131   -1.14447
 42 Cu   -0.19560   -0.69879    0.38588
 43 Cu    0.00206    0.49173    1.08700
 44 Cu    0.03009    0.10416    0.32209
 45 Cu   -0.00458    0.00951    0.04874
 46 Cu   -0.00951   -0.00455    0.04634
 47 Cu   -0.00873   -0.00278   -0.00177
 48 Cu    0.09430    0.01148   -0.13941
 49 Cu   -0.04939    0.01483   -0.26450
 50 Cu   -0.04196   -0.18332   -1.27734
 51 Cu    0.04618    0.23508    1.07910
 52 Cu   -0.01521   -0.01692    0.06342
 53 Cu    0.05090    0.06004   -0.27549
 54 Cl   -1.83708    0.48243    0.74006
 55 Cl    1.54823   -0.31007   -0.47767
 56 Cl    0.28404   -1.72276   -1.38947
 57 Cl    0.15845    3.04033    1.37143
 58 Cl   -0.25661   -0.22300    1.76213
 59 Cl   -1.22129    3.43441   -0.69625
 60 Cl   -0.07766   -3.07443   -1.06866
 61 Cl   -0.19521    2.23834    2.02850
 62 Cl    0.24552   -4.48778    2.35783
 63 Cl    1.15349    0.88011   -1.02801
 64 Cl   -0.03139    0.31834   -2.35433
 65 Cl    0.05430   -0.94608    2.38363
 66 Cl    1.73710   -0.22364    1.43252
 67 Cl   -1.47820   -0.23820   -0.64613
 68 Cl   -0.13435    1.79521   -1.01343
 69 Cl    0.06066   -1.52710    2.10799

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.855497    1.840487   10.062415    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.573804    0.517357   11.861299    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.206200    0.547120   11.833537    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885399    1.836603   13.700182    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579654    0.527086   15.559172    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.186046    0.523224   15.553830    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.899549    1.850101   17.411774    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.576759    0.564447   19.134940    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.187378    0.493609   19.158253    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.570968    3.145023   11.851842    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.576077    3.143542   15.550012    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.555092    3.174210   19.189463    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.137819    1.828999   10.038015    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.794463    0.537098   11.828923    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113473    1.831842   13.698866    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807961    0.523044   15.555086    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.111786    1.824913   17.386219    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808461    0.552087   19.095295    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.498697    1.778414    9.950104    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.500825    4.465823   10.005995    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.209991    3.148085   11.831089    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.792164    3.139337   11.825845    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501282    1.833325   13.708001    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500272    4.451108   13.701218    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190971    3.143402   15.549037    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806711    3.143249   15.551015    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.486780    1.847158   17.418738    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.480605    4.447152   17.419412    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.189560    3.128437   19.242130    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.837924    3.134902   19.158367    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.854415    4.448382   10.070219    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.881220    7.080008   10.083324    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.579342    5.769830   11.864484    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.204322    5.747424   11.832524    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884400    4.451377   13.699073    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883201    7.071433   13.695868    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577822    5.762458   15.552249    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189982    5.761063   15.542855    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.899471    4.455473   17.425387    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.897277    7.056979   17.417616    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.553442    5.758470   19.206150    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.190295    5.792369   19.272868    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.137282    4.421327   10.060327    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115342    7.052385   10.086858    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.791470    5.744476   11.839265    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115228    4.451013   13.700241    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111618    7.067573   13.691652    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805850    5.757743   15.550988    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.120405    4.450229   17.398766    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.117164    7.076687   17.385526    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.837997    5.745372   19.155855    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.504660    7.115387   10.083241    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505255    7.071546   13.697399    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.484991    7.047713   17.413043    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.038742    4.472610   21.232055    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.641319    3.131505    8.029340    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.878239    5.699549    8.182275    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.567371    1.973701   21.060491    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.830113    7.031023   21.077476    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.045160    0.503294    8.029676    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.127065    5.619785    8.202461    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.816647    1.915111   21.093791    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.570802    7.177051   21.099360    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.745373    0.440420    8.029503    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.497349    5.766730    8.148026    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.194873    1.803120   21.104081    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.900734    4.424546   21.067397    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.725233    3.077200    8.128059    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.391308    0.457590    8.023627    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.203066    7.136676   21.090310    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:28:58 -4680.526080  -0.91
iter:   2 15:30:16 -4660.886847  -1.34  -1.56
iter:   3 15:31:19 -4659.851616  -2.49  -1.85
iter:   4 15:32:08 -4658.549143  -3.77  -1.86
iter:   5 15:33:06 -4657.821718  -3.36  -1.93
iter:   6 15:34:06 -4657.125561  -2.76  -2.04
iter:   7 15:35:05 -4656.883839  -3.29  -2.18
iter:   8 15:36:05 -4656.520029  -2.82  -2.26
iter:   9 15:37:04 -4656.491035  -3.88  -2.60
iter:  10 15:38:03 -4656.476342c -3.89  -2.64
iter:  11 15:39:01 -4656.446101c -3.94  -2.69
iter:  12 15:40:00 -4656.421669c -4.24  -2.79
iter:  13 15:41:01 -4656.421335c -4.53  -2.97
iter:  14 15:42:00 -4656.437119c -4.64  -2.99
iter:  15 15:42:59 -4656.416876c -5.01  -2.94
iter:  16 15:43:57 -4656.416051c -5.05  -3.13
iter:  17 15:44:56 -4656.413181c -4.91  -3.26
iter:  18 15:45:55 -4656.411794c -5.13  -3.42
iter:  19 15:46:51 -4656.411175c -5.79  -3.48
iter:  20 15:47:40 -4656.410559c -6.41  -3.51
iter:  21 15:48:28 -4656.411322c -5.75  -3.55
iter:  22 15:49:17 -4656.409990c -6.32  -3.58
iter:  23 15:50:06 -4656.410485c -5.98  -3.69
iter:  24 15:50:54 -4656.410529c -6.33  -3.69
iter:  25 15:51:43 -4656.410356c -6.45  -3.79
iter:  26 15:52:38 -4656.410274c -6.37  -3.96
iter:  27 15:53:37 -4656.409997c -6.57  -4.17c
iter:  28 15:54:37 -4656.410171c -7.05  -4.27c
iter:  29 15:55:38 -4656.409959c -7.14  -4.46c
iter:  30 15:56:49 -4656.409970c -7.57c -4.56c

Converged after 30 iterations.

Dipole moment: (-18.454065, -44.965029, 0.041482) |e|*Ang

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

Kinetic:       +660.262632
Potential:     -651.568060
External:        +0.000000
XC:            -4664.076647
Entropy (-ST):   -0.855911
Local:           -0.599939
--------------------------
Free energy:   -4656.837926
Extrapolated:  -4656.409970

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.50751    1.07949
  0   352      0.52224    1.00602
  0   353      0.58008    0.72414
  0   354      0.60875    0.59759

  1   351      0.54369    0.89913
  1   352      0.58590    0.69748
  1   353      0.60615    0.60852
  1   354      0.64289    0.46492


Fermi level: 0.52344

No gap

Forces in eV/Ang:
  0 Cu    0.07113    0.01732    0.21098
  1 Cu    0.01103    0.05702    0.21923
  2 Cu   -0.03027    0.01455    0.23838
  3 Cu    0.01190    0.00502    0.02505
  4 Cu    0.01075    0.00375   -0.07561
  5 Cu    0.01111    0.01468   -0.08569
  6 Cu   -0.02678   -0.02553   -0.36918
  7 Cu   -0.02110   -0.06012   -0.11688
  8 Cu    0.01064    0.14729   -0.38746
  9 Cu   -0.09636   -0.03412    0.18089
 10 Cu    0.00994    0.00452   -0.06506
 11 Cu    0.16807    0.39421   -0.25739
 12 Cu   -0.15939    0.08429   -0.17013
 13 Cu    0.01811    0.00185    0.27934
 14 Cu   -0.01899    0.00237    0.09047
 15 Cu   -0.02313   -0.02153   -0.07145
 16 Cu    0.07632    0.10033   -0.42418
 17 Cu    0.01105   -0.10768    0.03620
 18 Cu    0.06529    0.30222    0.31805
 19 Cu    0.07227   -0.50093    0.41591
 20 Cu    0.01136   -0.05998    0.13919
 21 Cu    0.06592   -0.06968    0.04253
 22 Cu    0.00517    0.01203    0.05982
 23 Cu    0.00261   -0.01765    0.03552
 24 Cu   -0.00520    0.01863   -0.04196
 25 Cu   -0.00259    0.02349   -0.04251
 26 Cu   -0.04332    0.06252   -0.43583
 27 Cu   -0.03700    0.03583   -0.21668
 28 Cu   -0.08319    0.46707   -0.31574
 29 Cu   -0.10119    0.12254   -0.50677
 30 Cu    0.10058   -0.23444    0.37449
 31 Cu   -0.02510    0.06383    0.15775
 32 Cu   -0.00555   -0.00672    0.24698
 33 Cu   -0.05135    0.00955    0.27756
 34 Cu    0.00233   -0.01903    0.02828
 35 Cu    0.02491    0.02326    0.06460
 36 Cu    0.02080   -0.00867   -0.09292
 37 Cu   -0.00578   -0.01860   -0.06120
 38 Cu   -0.08104    0.05060   -0.08173
 39 Cu    0.00684   -0.04570   -0.37580
 40 Cu    0.15769   -0.10992    0.08158
 41 Cu   -0.09656   -0.47640   -0.48700
 42 Cu   -0.15281   -0.41762    0.32415
 43 Cu   -0.00000    0.09350    0.07696
 44 Cu    0.04163    0.06337    0.29412
 45 Cu   -0.00950    0.00035    0.05898
 46 Cu   -0.01137    0.00184    0.07110
 47 Cu   -0.01189   -0.01258   -0.02773
 48 Cu    0.13421    0.02248   -0.24626
 49 Cu   -0.03163   -0.08353   -0.32538
 50 Cu   -0.07211   -0.10515   -0.35962
 51 Cu   -0.01136   -0.07001    0.32739
 52 Cu   -0.01241   -0.00887    0.08614
 53 Cu    0.02485    0.00129   -0.31847
 54 Cl   -1.23323   -0.38915    0.26292
 55 Cl    1.07889    0.39348   -0.18452
 56 Cl    0.19674   -0.16664   -0.69887
 57 Cl    0.10782    1.74262    0.55578
 58 Cl   -0.20006   -0.22920    0.93062
 59 Cl   -0.49864    2.08572   -0.10041
 60 Cl   -0.02486   -1.64493   -0.51826
 61 Cl   -0.14683    0.06421    0.91997
 62 Cl    0.21000   -2.15381    0.25096
 63 Cl    0.40694    0.46524   -0.67587
 64 Cl    0.06045   -0.14437   -0.94394
 65 Cl   -0.00151   -0.08808    0.85837
 66 Cl    1.18581    0.72650    0.72375
 67 Cl   -1.06536   -0.59661   -0.43675
 68 Cl   -0.08026    0.28896   -0.56813
 69 Cl    0.08357   -0.05537    0.80495

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.862580    1.843220   10.080620    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.574418    0.524613   11.884999    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.203440    0.549817   11.859452    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.886687    1.837209   13.702960    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580811    0.527432   15.550800    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.187134    0.524698   15.544393    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.896945    1.848847   17.372590    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.573876    0.556182   19.150053    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.189036    0.509301   19.132868    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.560844    3.140761   11.871417    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577208    3.144184   15.543127    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.571754    3.210118   19.165280    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.122407    1.836163   10.019831    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.796453    0.538814   11.859058    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111436    1.832158   13.708084    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805593    0.520810   15.547154    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.121498    1.837852   17.339574    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809553    0.528863   19.149413    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.504667    1.808593    9.981037    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.507617    4.429721   10.025584    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.210415    3.140815   11.847726    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.799794    3.130951   11.833220    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501832    1.834680   13.714148    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500592    4.449080   13.705146    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190366    3.145550   15.544451    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806400    3.145875   15.546394    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.480368    1.855336   17.371206    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.477362    4.451284   17.393681    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.181810    3.160957   19.236091    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.826922    3.146440   19.118345    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.864977    4.427920   10.103618    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.879110    7.082585   10.081651    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.578198    5.768123   11.889800    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.199368    5.748001   11.861093    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884680    4.449224   13.702246    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885766    7.073906   13.702957    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580046    5.761414   15.542571    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189376    5.758935   15.536382    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.889919    4.461481   17.413135    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.898144    7.050155   17.377496    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.568740    5.751051   19.216385    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.181549    5.751261   19.232616    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.122035    4.382286   10.093135    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115309    7.055759   10.078717    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.795995    5.750429   11.869482    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114160    4.450903   13.706554    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.110403    7.067866   13.699461    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804560    5.756275   15.547682    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.135036    4.452749   17.371382    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.114150    7.066404   17.350628    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.829996    5.735660   19.133050    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.502554    7.103206   10.105343    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504006    7.070750   13.706743    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.487164    7.046907   17.379152    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.919831    4.418089   21.251831    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.746291    3.183789    8.014793    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.897353    5.707080    8.120464    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.577803    2.134616   21.105382    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.810159    7.007028   21.161194    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.004737    0.699164    8.028744    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.125318    5.471165    8.157236    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.802113    1.887011   21.171965    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.592129    6.989850   21.091807    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.775852    0.482285    7.964673    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.505122    5.744273    8.072184    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.193822    1.807669   21.169164    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.015542    4.515496   21.131510    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.620767    3.009262    8.085875    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.383806    0.463611    7.971521    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.212146    7.154457   21.153380    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:58:33 -4684.870838  -1.06
iter:   2 15:59:31 -4665.535044  -1.22  -1.54
iter:   3 16:00:19 -4660.560081  -2.46  -1.76
iter:   4 16:01:08 -4659.094000  -3.32  -1.95
iter:   5 16:01:56 -4658.888828  -3.51  -2.23
iter:   6 16:02:44 -4658.794048c -2.71  -2.28
iter:   7 16:03:33 -4658.628350c -3.78  -2.41
iter:   8 16:04:22 -4658.594570c -3.87  -2.62
iter:   9 16:05:10 -4658.562239c -3.72  -2.71
iter:  10 16:06:03 -4658.566672c -4.51  -2.84
iter:  11 16:07:21 -4658.553439c -4.51  -2.87
iter:  12 16:08:21 -4658.550276c -4.87  -3.12
iter:  13 16:09:20 -4658.540346c -5.03  -3.08
iter:  14 16:10:19 -4658.537328c -4.69  -3.38
iter:  15 16:11:18 -4658.538974c -5.21  -3.51
iter:  16 16:12:15 -4658.535810c -5.25  -3.51
iter:  17 16:13:04 -4658.536595c -5.64  -3.77
iter:  18 16:13:58 -4658.536284c -6.92  -3.91
iter:  19 16:14:57 -4658.536680c -6.18  -3.98
iter:  20 16:16:05 -4658.536455c -6.93  -4.22c
iter:  21 16:17:04 -4658.536299c -6.80  -4.29c
iter:  22 16:18:03 -4658.536398c -7.86c -4.51c

Converged after 22 iterations.

Dipole moment: (-18.762878, -42.203188, 0.025471) |e|*Ang

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

Kinetic:       +630.028584
Potential:     -628.818100
External:        +0.000000
XC:            -4658.742991
Entropy (-ST):   -0.807914
Local:           -0.599934
--------------------------
Free energy:   -4658.940355
Extrapolated:  -4658.536398

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.42515    1.12890
  0   352      0.44254    1.04266
  0   353      0.55505    0.52239
  0   354      0.58744    0.40730

  1   351      0.46530    0.92900
  1   352      0.50871    0.71954
  1   353      0.54811    0.54963
  1   354      0.59831    0.37315


Fermi level: 0.45107

No gap

Forces in eV/Ang:
  0 Cu    0.05398   -0.01102    0.09618
  1 Cu   -0.03218    0.01752    0.05380
  2 Cu    0.00165   -0.03262    0.07501
  3 Cu    0.00180    0.01591    0.05739
  4 Cu    0.01008   -0.00882   -0.11331
  5 Cu    0.00222    0.00158   -0.11464
  6 Cu   -0.05702   -0.03282   -0.09875
  7 Cu   -0.01556    0.03370    0.01772
  8 Cu    0.01029    0.06965   -0.06207
  9 Cu   -0.04982   -0.07106    0.15015
 10 Cu    0.02879    0.02440   -0.12754
 11 Cu    0.01571    0.05610   -0.20719
 12 Cu   -0.04378    0.03470    0.06327
 13 Cu    0.02312   -0.05664    0.09082
 14 Cu   -0.01159    0.01129    0.09763
 15 Cu   -0.01045   -0.00709   -0.08438
 16 Cu   -0.01255   -0.09704    0.01195
 17 Cu    0.00674    0.10779   -0.12661
 18 Cu   -0.01878    0.09291    0.00500
 19 Cu   -0.01219   -0.13121    0.20420
 20 Cu    0.00521   -0.02917    0.15088
 21 Cu    0.03050   -0.06458    0.17818
 22 Cu    0.00663    0.02176    0.06402
 23 Cu    0.00696   -0.02536    0.03743
 24 Cu   -0.02282    0.04326   -0.09728
 25 Cu   -0.00250    0.03770   -0.08661
 26 Cu    0.07108   -0.05882   -0.05722
 27 Cu   -0.01288    0.01108   -0.17463
 28 Cu    0.02174    0.14230   -0.16472
 29 Cu   -0.04928   -0.03368    0.15790
 30 Cu    0.04579   -0.00431   -0.12401
 31 Cu   -0.01170   -0.01440   -0.07023
 32 Cu   -0.02638    0.03187    0.05666
 33 Cu   -0.01628    0.00271    0.10137
 34 Cu   -0.00032   -0.02360    0.03580
 35 Cu    0.01137    0.00668    0.06636
 36 Cu    0.01606   -0.01363   -0.13256
 37 Cu   -0.00557   -0.02738   -0.09808
 38 Cu   -0.04448    0.01845   -0.18939
 39 Cu   -0.04689    0.10395   -0.09038
 40 Cu    0.04015   -0.17598   -0.27258
 41 Cu    0.00607   -0.09622    0.03090
 42 Cu   -0.02633   -0.03590    0.17219
 43 Cu   -0.00442   -0.01160   -0.14686
 44 Cu    0.03286    0.03625    0.10766
 45 Cu   -0.01225   -0.00798    0.06525
 46 Cu   -0.00502    0.00340    0.08165
 47 Cu   -0.00688   -0.02480   -0.08715
 48 Cu    0.06361    0.05737   -0.15557
 49 Cu    0.04893    0.02758   -0.04430
 50 Cu   -0.07119   -0.00132   -0.13439
 51 Cu   -0.02412   -0.08496    0.00897
 52 Cu   -0.00809   -0.00613    0.07994
 53 Cu   -0.00020    0.04192   -0.08289
 54 Cl   -0.47398    0.10268    0.00772
 55 Cl    0.39476   -0.04793   -0.03060
 56 Cl   -0.02467    0.12982   -0.17792
 57 Cl   -0.15769    0.94577    0.30227
 58 Cl    0.03290    0.54115    0.58355
 59 Cl   -0.08885    1.00674   -0.01319
 60 Cl    0.16205   -0.84264   -0.23294
 61 Cl    0.10190    0.14149    0.31853
 62 Cl    0.04345   -1.32827    0.31118
 63 Cl   -0.06213   -0.46568   -0.41802
 64 Cl    0.11164    0.58972   -0.56415
 65 Cl   -0.06320   -0.60378    0.46373
 66 Cl    0.51084   -0.09040    0.29531
 67 Cl   -0.43339    0.03478   -0.18036
 68 Cl    0.01705   -0.06793   -0.15067
 69 Cl    0.02525    0.10041    0.26809

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.871325    1.843193   10.095612    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.570070    0.529807   11.899200    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.203144    0.547162   11.877165    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.887313    1.839491   13.711271    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582464    0.526359   15.533471    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.187681    0.525280   15.526582    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.888972    1.845207   17.348320    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.570590    0.556856   19.175067    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.191204    0.522949   19.127849    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.551501    3.129903   11.896817    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581309    3.147633   15.524640    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.577896    3.223972   19.133491    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.113222    1.841565   10.022580    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.800071    0.533011   11.879969    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.109326    1.833751   13.723150    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803607    0.519272   15.533691    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.123800    1.830636   17.326335    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810692    0.528129   19.182361    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.503357    1.828202    9.988894    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.507452    4.413502   10.041405    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.210693    3.134310   11.873346    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.806399    3.119485   11.860309    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502850    1.837941   13.724091    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.501614    4.445105   13.711242    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.187204    3.151883   15.530446    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805962    3.151607   15.533774    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.486462    1.851164   17.349001    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.475199    4.454148   17.361743    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.183060    3.177564   19.231291    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.817149    3.144502   19.136134    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.873919    4.424288   10.093188    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.877346    7.078693   10.059849    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.574085    5.771079   11.903961    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.196140    5.748230   11.881992    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884742    4.445454   13.707917    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887937    7.075498   13.713768    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.582785    5.759264   15.522724    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188483    5.754671   15.521823    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.880735    4.466054   17.382688    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.892434    7.060268   17.353878    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.577467    5.728958   19.185223    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.180761    5.733036   19.232382    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.114799    4.369690   10.123959    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.114707    7.050900   10.046515    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.801640    5.756349   11.891604    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.112223    4.449741   13.716874    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109392    7.068458   13.712479    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.803273    5.752551   15.535209    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.147810    4.460991   17.342408    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119815    7.066004   17.334410    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.818216    5.733599   19.119195    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.498222    7.085493   10.104593    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.502639    7.069821   13.719951    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.487468    7.051459   17.358427    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.831621    4.406555   21.253236    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.821794    3.199947    8.009913    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.898607    5.742822    8.087534    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.559821    2.288108   21.148255    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.809399    7.070115   21.251178    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.989690    0.869832    8.033228    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.146335    5.335889    8.120354    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.811707    1.873835   21.223148    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.603368    6.790751   21.107073    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.768331    0.429427    7.896208    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.522730    5.809126    7.993191    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.184756    1.740231   21.230907    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.107928    4.539733   21.180059    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.539803    2.990731    8.052952    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.384481    0.440225    7.942192    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.218215    7.188374   21.191683    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:19:36 -4677.716230  -1.29
iter:   2 16:20:35 -4666.149311  -1.35  -1.60
iter:   3 16:21:34 -4660.354287  -2.54  -1.75
iter:   4 16:22:32 -4659.763647  -3.33  -2.12
iter:   5 16:23:30 -4659.612688  -3.77  -2.34
iter:   6 16:24:19 -4659.560731c -3.42  -2.41
iter:   7 16:25:07 -4659.439105c -3.54  -2.50
iter:   8 16:25:55 -4659.417319c -3.88  -2.76
iter:   9 16:26:43 -4659.432349c -4.20  -2.93
iter:  10 16:27:32 -4659.426364c -4.88  -2.94
iter:  11 16:28:20 -4659.422755c -5.42  -3.02
iter:  12 16:29:08 -4659.408573c -4.38  -3.09
iter:  13 16:30:04 -4659.409245c -5.77  -3.57
iter:  14 16:31:13 -4659.409299c -6.21  -3.62
iter:  15 16:32:27 -4659.409610c -5.71  -3.69
iter:  16 16:33:30 -4659.409306c -6.50  -3.93
iter:  17 16:34:30 -4659.408844c -7.06  -3.99
iter:  18 16:35:29 -4659.409015c -7.47c -4.10c

Converged after 18 iterations.

Dipole moment: (-17.119595, -41.790788, 0.007407) |e|*Ang

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

Kinetic:       +613.628856
Potential:     -616.502182
External:        +0.000000
XC:            -4655.511422
Entropy (-ST):   -0.806832
Local:           -0.620852
--------------------------
Free energy:   -4659.812431
Extrapolated:  -4659.409015

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.34207    1.16593
  0   352      0.36033    1.07603
  0   353      0.45965    0.60270
  0   354      0.50165    0.44164

  1   351      0.40363    0.86059
  1   352      0.43680    0.70302
  1   353      0.48064    0.51814
  1   354      0.51799    0.38799


Fermi level: 0.37556

No gap

Forces in eV/Ang:
  0 Cu    0.00691    0.02488   -0.10270
  1 Cu   -0.02406   -0.05412   -0.05569
  2 Cu    0.01959   -0.06548   -0.06241
  3 Cu   -0.00151   -0.01901    0.02254
  4 Cu   -0.00187   -0.00355   -0.05051
  5 Cu    0.00495    0.00540   -0.02913
  6 Cu   -0.01695   -0.02594    0.03479
  7 Cu    0.00509    0.04533    0.06094
  8 Cu   -0.00128    0.02515   -0.06048
  9 Cu    0.04305    0.00100    0.03508
 10 Cu   -0.00645   -0.01634   -0.04980
 11 Cu   -0.02288   -0.20153   -0.10377
 12 Cu    0.03951    0.06233    0.36224
 13 Cu   -0.00528   -0.07952   -0.05887
 14 Cu   -0.00063   -0.01746    0.05004
 15 Cu   -0.00047    0.01413   -0.03799
 16 Cu   -0.04274   -0.05094    0.12068
 17 Cu    0.00336    0.02515    0.02315
 18 Cu   -0.05247   -0.04686   -0.09781
 19 Cu   -0.01399    0.03074   -0.01663
 20 Cu   -0.02962    0.01972    0.03923
 21 Cu   -0.01786   -0.03151    0.14131
 22 Cu   -0.00161   -0.01139    0.01809
 23 Cu    0.00520    0.00602   -0.00551
 24 Cu   -0.00518   -0.01203   -0.03386
 25 Cu    0.01416   -0.00947   -0.00899
 26 Cu    0.05830   -0.01878    0.09172
 27 Cu    0.02797   -0.03170   -0.00328
 28 Cu    0.02350   -0.02991   -0.00029
 29 Cu   -0.00818    0.01604    0.18371
 30 Cu    0.00919    0.00119   -0.18385
 31 Cu   -0.00792   -0.00104   -0.06276
 32 Cu   -0.00010    0.02259   -0.06440
 33 Cu   -0.01765   -0.00452   -0.03613
 34 Cu   -0.00757    0.00891   -0.02759
 35 Cu    0.00083   -0.00987    0.00486
 36 Cu    0.00026    0.02348   -0.07036
 37 Cu   -0.00433    0.01542   -0.03554
 38 Cu    0.06937    0.00776   -0.16800
 39 Cu   -0.00126    0.08477    0.05792
 40 Cu   -0.03940   -0.05793   -0.42952
 41 Cu    0.04242    0.07232    0.11518
 42 Cu    0.01038    0.15184    0.07697
 43 Cu   -0.01501   -0.01037   -0.16539
 44 Cu    0.01039    0.02454   -0.02603
 45 Cu   -0.00314    0.01026    0.00663
 46 Cu    0.00010    0.00500    0.02805
 47 Cu    0.00662    0.01837   -0.04581
 48 Cu   -0.09733   -0.03289   -0.05615
 49 Cu    0.02125    0.06819    0.06541
 50 Cu   -0.02069   -0.00551    0.13470
 51 Cu   -0.00750   -0.04484    0.05015
 52 Cu   -0.00529   -0.00383    0.00417
 53 Cu   -0.02155    0.03804    0.06107
 54 Cl    0.08846   -0.13732   -0.17198
 55 Cl   -0.10456    0.29156    0.14173
 56 Cl   -0.04238    0.30392    0.01929
 57 Cl   -0.08794    0.42294    0.10199
 58 Cl    0.35235   -0.19456    0.38314
 59 Cl   -0.02138    0.26934   -0.23719
 60 Cl    0.08924   -0.42752   -0.05851
 61 Cl    0.06101   -0.35765    0.07259
 62 Cl    0.02040   -0.35411    0.33637
 63 Cl   -0.30152   -0.00156   -0.32231
 64 Cl    0.31925    0.02966   -0.38233
 65 Cl   -0.26208    0.02871    0.26904
 66 Cl   -0.01795    0.37848   -0.03790
 67 Cl    0.04784   -0.26465    0.08555
 68 Cl    0.08212   -0.21452    0.09224
 69 Cl   -0.13684    0.24872    0.00948

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.876785    1.846945   10.089355    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.564833    0.524988   11.899634    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.205530    0.536893   11.878366    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.887489    1.837829   13.718344    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583024    0.525422   15.517985    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.188728    0.526443   15.513832    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.882844    1.839760   17.339075    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.569643    0.562902   19.194984    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192098    0.533920   19.114096    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.552625    3.124956   11.914656    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582275    3.146858   15.508877    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.578905    3.204868   19.102535    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.113364    1.853523   10.073661    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.801072    0.519270   11.883462    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108131    1.831983   13.737694    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.802453    0.520406   15.521708    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.119561    1.821371   17.333477    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.811770    0.529667   19.203131    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.495911    1.832934    9.981373    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.506055    4.406824   10.048658    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.206664    3.133649   11.891540    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.807412    3.109274   11.892775    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.503114    1.837859   13.731566    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502826    4.444053   13.713465    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.185039    3.153115   15.519120    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807761    3.152987   15.526586    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.496880    1.847383   17.348029    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.477915    4.451251   17.345107    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.186184    3.184193   19.227569    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.810723    3.147077   19.165764    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.880101    4.420804   10.065837    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.875234    7.077253   10.041980    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.572198    5.775457   11.903337    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.191743    5.747756   11.888624    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883716    4.444890   13.706742    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889240    7.075015   13.719808    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584219    5.761582   15.503177    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187422    5.754823   15.509835    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.885769    4.469682   17.344535    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.889850    7.076167   17.348132    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.577129    5.710263   19.111426    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.185586    5.731227   19.244493    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.111674    4.381997   10.151428    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.112307    7.047875   10.008832    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.805990    5.762999   11.900364    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110837    4.450693   13.722887    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108854    7.069451   13.722845    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.803537    5.753418   15.522975    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.140849    4.460116   17.319320    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.125007    7.074633   17.333436    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809420    5.730957   19.129653    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.495109    7.070457   10.113946    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.501173    7.068793   13.727144    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.484752    7.058812   17.354961    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.794358    4.377397   21.231509    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.849853    3.252968    8.026429    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.894969    5.801376    8.069746    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.540503    2.430914   21.186116    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.857330    7.067551   21.353193    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.975866    1.001544    8.000947    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.167971    5.201417    8.091416    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.823164    1.815872   21.263741    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.613181    6.634835   21.162178    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.725454    0.410443    7.814269    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.576511    5.839683    7.896452    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.143436    1.714939   21.303082    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.156625    4.612125   21.202208    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.501380    2.938827    8.046740    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.395730    0.401010    7.937417    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.202205    7.239291   21.216396    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:37:02 -4669.493980  -1.50
iter:   2 16:38:01 -4666.670695  -1.63  -1.73
iter:   3 16:39:01 -4663.261523  -2.34  -1.76
iter:   4 16:40:00 -4660.037174  -3.17  -1.84
iter:   5 16:40:59 -4659.976601  -4.17  -2.42
iter:   6 16:41:58 -4659.901050c -3.54  -2.51
iter:   7 16:42:53 -4659.864040c -4.02  -2.66
iter:   8 16:43:41 -4659.875630c -4.20  -2.80
iter:   9 16:44:30 -4659.857933c -4.24  -2.81
iter:  10 16:45:18 -4659.850025c -5.19  -3.01
iter:  11 16:46:07 -4659.853089c -4.83  -3.07
iter:  12 16:46:55 -4659.846437c -5.03  -3.20
iter:  13 16:47:54 -4659.845394c -5.45  -3.47
iter:  14 16:48:53 -4659.845570c -6.39  -3.67
iter:  15 16:49:52 -4659.845512c -6.02  -3.73
iter:  16 16:51:00 -4659.845492c -6.15  -3.73
iter:  17 16:51:59 -4659.845734c -6.70  -3.92
iter:  18 16:52:58 -4659.845572c -6.59  -4.00c
iter:  19 16:53:57 -4659.845613c -7.06  -4.09c
iter:  20 16:54:55 -4659.845691c -7.40c -4.25c

Converged after 20 iterations.

Dipole moment: (-15.194489, -41.572569, 0.002584) |e|*Ang

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

Kinetic:       +600.239608
Potential:     -606.082520
External:        +0.000000
XC:            -4652.992185
Entropy (-ST):   -0.800885
Local:           -0.610151
--------------------------
Free energy:   -4660.246133
Extrapolated:  -4659.845691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.28603    1.18465
  0   352      0.29845    1.12406
  0   353      0.39516    0.65579
  0   354      0.42573    0.52871

  1   351      0.34752    0.87992
  1   352      0.38664    0.69387
  1   353      0.44535    0.45599
  1   354      0.47290    0.36631


Fermi level: 0.32339

No gap

Forces in eV/Ang:
  0 Cu   -0.00600   -0.03886   -0.02788
  1 Cu    0.02039   -0.05421   -0.05527
  2 Cu    0.00620   -0.00414   -0.10147
  3 Cu    0.00130   -0.04738   -0.04468
  4 Cu   -0.01185    0.00036    0.04147
  5 Cu    0.00255    0.00560    0.06539
  6 Cu    0.01616   -0.00286    0.03711
  7 Cu    0.03039   -0.01149    0.09735
  8 Cu   -0.00907    0.01090    0.10518
  9 Cu    0.09706    0.05969   -0.01755
 10 Cu   -0.02487   -0.03046    0.04674
 11 Cu   -0.02528   -0.19963   -0.04955
 12 Cu    0.02353   -0.10983    0.07200
 13 Cu   -0.03778   -0.05188   -0.08224
 14 Cu    0.01436   -0.03859   -0.04615
 15 Cu    0.00889    0.02129    0.02849
 16 Cu   -0.03576    0.00379    0.07530
 17 Cu   -0.01328   -0.05860    0.16224
 18 Cu   -0.02373   -0.09952   -0.11331
 19 Cu   -0.01602    0.11078    0.03316
 20 Cu   -0.03489    0.00424   -0.07845
 21 Cu   -0.06101    0.02715    0.03770
 22 Cu   -0.01744   -0.04092   -0.04371
 23 Cu   -0.00723    0.02998   -0.01938
 24 Cu    0.02913   -0.04882    0.01494
 25 Cu   -0.00483   -0.04257    0.02817
 26 Cu    0.01811    0.03802    0.10119
 27 Cu    0.04207   -0.00627    0.10284
 28 Cu    0.01693   -0.11796   -0.01971
 29 Cu    0.01820   -0.02129    0.22281
 30 Cu   -0.00760    0.05141   -0.18727
 31 Cu    0.01590    0.03692   -0.07829
 32 Cu    0.01394    0.00455   -0.09276
 33 Cu   -0.01474   -0.02915   -0.10121
 34 Cu   -0.00312    0.02951   -0.04280
 35 Cu   -0.01075   -0.01580   -0.05679
 36 Cu   -0.02003    0.03381    0.04587
 37 Cu    0.02048    0.04007    0.02606
 38 Cu    0.08785   -0.03535   -0.06474
 39 Cu    0.03883    0.03421    0.06653
 40 Cu   -0.03244    0.24611    0.06490
 41 Cu    0.01764    0.15858    0.12470
 42 Cu    0.01184    0.16227    0.05700
 43 Cu   -0.02481   -0.01958   -0.13087
 44 Cu   -0.00591   -0.00030   -0.07176
 45 Cu    0.00701    0.01725   -0.05403
 46 Cu    0.00474    0.00584   -0.04589
 47 Cu   -0.00341    0.04689    0.02291
 48 Cu   -0.13769   -0.08258   -0.01134
 49 Cu   -0.03621    0.04154    0.05424
 50 Cu    0.00581    0.04953    0.03460
 51 Cu   -0.00324   -0.02123   -0.06288
 52 Cu    0.00127   -0.00065   -0.06715
 53 Cu   -0.00579   -0.02617    0.09773
 54 Cl    0.52818    0.03533   -0.20794
 55 Cl   -0.48617    0.07078    0.12820
 56 Cl    0.07936    0.20283    0.25402
 57 Cl   -0.20204    0.13166    0.08605
 58 Cl    0.08096    0.30876    0.36345
 59 Cl   -0.10287    0.11337   -0.02774
 60 Cl    0.17856   -0.15899   -0.04952
 61 Cl   -0.01632   -0.21159   -0.25412
 62 Cl    0.20880   -0.10777   -0.04543
 63 Cl   -0.11505   -0.39954   -0.28903
 64 Cl    0.09077    0.44692   -0.38817
 65 Cl   -0.14592   -0.42250    0.20482
 66 Cl   -0.45518   -0.08545   -0.00384
 67 Cl    0.42075   -0.00248    0.07974
 68 Cl   -0.00430   -0.20825    0.29934
 69 Cl    0.00271    0.27657   -0.21329

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.881985    1.845009   10.083097    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.563156    0.513818   11.895518    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.208103    0.527254   11.868673    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.888013    1.829685   13.718791    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582014    0.524674   15.508682    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190201    0.528507   15.510241    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.879153    1.834027   17.330377    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.572786    0.565846   19.224987    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.191784    0.547639   19.110836    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.565945    3.128398   11.931120    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.579793    3.141929   15.500210    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.578751    3.165271   19.063490    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.114382    1.849909   10.127304    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.796895    0.499476   11.879207    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108803    1.824949   13.745680    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.802322    0.524125   15.513807    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.111779    1.814935   17.344289    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.811019    0.521272   19.245176    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.486795    1.827675    9.963243    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.503581    4.408890   10.066494    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.198256    3.132713   11.899015    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.800660    3.102834   11.928210    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500953    1.832167   13.733043    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502933    4.447076   13.713291    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.187134    3.147612   15.510297    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808642    3.148570   15.523372    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.508281    1.850247   17.354963    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.485774    4.448314   17.341309    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.190191    3.180571   19.216385    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.805954    3.148128   19.216782    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.886148    4.421488   10.020001    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.875210    7.082161   10.017046    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.572365    5.779987   11.893347    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.184901    5.743324   11.884471    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882385    4.448267   13.700069    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889269    7.072689   13.718208    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.582988    5.768328   15.490566    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189295    5.760347   15.501713    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.901522    4.468685   17.299537    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.893092    7.094801   17.346682    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.574631    5.726639   19.055244    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.190992    5.744910   19.265887    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.108225    4.409854   10.189345    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.106608    7.043755    9.957286    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.809728    5.769933   11.902578    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110430    4.453998   13.721570    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108868    7.071207   13.726803    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.803098    5.760651   15.514704    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.117090    4.447991   17.293042    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.124109    7.087094   17.335349    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.801157    5.734073   19.138335    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.491645    7.052753   10.118298    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499839    7.067634   13.725448    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.481861    7.061768   17.360877    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.816962    4.350644   21.186327    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.822534    3.316417    8.056703    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.905928    5.880522    8.079232    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.495708    2.605518   21.241200    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.908924    7.106782   21.511473    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.941167    1.168833    7.966504    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.212745    5.032028    8.050230    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.829088    1.734949   21.278253    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.654978    6.445049   21.209445    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.676589    0.342613    7.688715    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.638786    5.929681    7.739204    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.085436    1.629635   21.410699    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.154040    4.675579   21.232884    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.510209    2.883050    8.045686    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.404031    0.340374    7.967047    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.189526    7.323720   21.220681    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:56:28 -4666.552360  -1.41
iter:   2 16:57:27 -4678.988213  -1.73  -1.83
iter:   3 16:58:21 -4661.367724  -2.19  -1.52
iter:   4 16:59:10 -4660.611733  -3.57  -2.13
iter:   5 16:59:59 -4660.508847  -3.89  -2.35
iter:   6 17:00:48 -4660.474802c -3.95  -2.48
iter:   7 17:01:36 -4660.435026c -3.48  -2.50
iter:   8 17:02:25 -4660.408519c -4.00  -2.62
iter:   9 17:03:23 -4660.419489c -4.08  -2.73
iter:  10 17:04:21 -4660.379680c -4.46  -2.73
iter:  11 17:05:20 -4660.377222c -4.80  -3.04
iter:  12 17:06:18 -4660.374791c -4.74  -3.22
iter:  13 17:07:17 -4660.373485c -5.40  -3.29
iter:  14 17:08:15 -4660.372451c -5.71  -3.48
iter:  15 17:09:14 -4660.372385c -6.01  -3.62
iter:  16 17:10:14 -4660.372582c -6.31  -3.74
iter:  17 17:11:13 -4660.372076c -5.98  -3.81
iter:  18 17:12:12 -4660.372015c -6.04  -3.96
iter:  19 17:13:11 -4660.372002c -6.87  -4.17c
iter:  20 17:14:10 -4660.372036c -7.40  -4.22c
iter:  21 17:15:08 -4660.372050c -7.06  -4.26c
iter:  22 17:16:08 -4660.372073c -7.20  -4.35c
iter:  23 17:17:07 -4660.372111c -7.87c -4.42c

Converged after 23 iterations.

Dipole moment: (-14.387128, -41.068073, 0.008979) |e|*Ang

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

Kinetic:       +589.125183
Potential:     -597.468483
External:        +0.000000
XC:            -4651.032641
Entropy (-ST):   -0.845624
Local:           -0.573358
--------------------------
Free energy:   -4660.794923
Extrapolated:  -4660.372111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351      0.17165    1.26717
  0   352      0.19224    1.16920
  0   353      0.25260    0.86977
  0   354      0.30458    0.62791

  1   351      0.24711    0.89687
  1   352      0.27617    0.75620
  1   353      0.30570    0.62310
  1   354      0.34578    0.46519


Fermi level: 0.22641

No gap

Forces in eV/Ang:
  0 Cu   -0.04793   -0.07756    0.00382
  1 Cu    0.04325   -0.01905   -0.04386
  2 Cu   -0.00244    0.04715   -0.10066
  3 Cu    0.00652   -0.04242   -0.07025
  4 Cu   -0.00519   -0.00743    0.09615
  5 Cu   -0.00797   -0.00911    0.10259
  6 Cu    0.04142   -0.00584    0.04230
  7 Cu    0.05445    0.01154   -0.00898
  8 Cu   -0.01329   -0.01440    0.20189
  9 Cu    0.07733    0.06159   -0.08811
 10 Cu   -0.01437   -0.01374    0.07244
 11 Cu   -0.00692   -0.02314    0.20462
 12 Cu    0.00921   -0.11802   -0.24982
 13 Cu   -0.04838    0.01580   -0.07701
 14 Cu    0.02466   -0.02756   -0.13737
 15 Cu    0.00898    0.00844    0.08081
 16 Cu   -0.03687    0.01462    0.04006
 17 Cu   -0.03371   -0.09317    0.15752
 18 Cu    0.01950   -0.07841   -0.10524
 19 Cu    0.00824    0.12513    0.05638
 20 Cu   -0.01780   -0.01991   -0.13481
 21 Cu   -0.05018    0.02978   -0.10082
 22 Cu   -0.03223   -0.04630   -0.09370
 23 Cu   -0.02644    0.02954   -0.01554
 24 Cu    0.04869   -0.04259    0.02667
 25 Cu   -0.03901   -0.04400   -0.00077
 26 Cu   -0.00548    0.05291    0.11192
 27 Cu    0.02609    0.01780    0.13343
 28 Cu   -0.01508   -0.14672   -0.05754
 29 Cu    0.03877   -0.04738    0.21704
 30 Cu   -0.02421    0.06242   -0.17220
 31 Cu    0.04436    0.11509    0.00985
 32 Cu    0.03281   -0.00296   -0.07983
 33 Cu   -0.01090   -0.04166   -0.12166
 34 Cu    0.01289    0.02739    0.00489
 35 Cu   -0.01759   -0.01797   -0.07982
 36 Cu   -0.03119    0.01104    0.14494
 37 Cu    0.04090    0.03418    0.07003
 38 Cu   -0.00773   -0.00867    0.13719
 39 Cu    0.03619   -0.03219    0.06206
 40 Cu   -0.03614    0.15567    0.32342
 41 Cu   -0.00969    0.17977    0.09221
 42 Cu   -0.00721    0.09286   -0.18112
 43 Cu   -0.03474   -0.12934    0.03844
 44 Cu   -0.02920   -0.00067   -0.07837
 45 Cu    0.01260    0.00956   -0.05820
 46 Cu    0.00103    0.00555   -0.08899
 47 Cu   -0.01725    0.03868    0.05822
 48 Cu   -0.03979   -0.04188    0.12707
 49 Cu   -0.05293    0.01010    0.05382
 50 Cu    0.07888    0.06272    0.04198
 51 Cu    0.00311    0.00820   -0.16078
 52 Cu    0.01054    0.00852   -0.08919
 53 Cu    0.00804   -0.05450    0.09591
 54 Cl    0.78582   -0.10662   -0.19796
 55 Cl   -0.72309    0.07929    0.12320
 56 Cl    0.10815    0.10410    0.35587
 57 Cl   -0.09972    0.13746   -0.14629
 58 Cl   -0.03124    0.40992    0.26581
 59 Cl   -0.02823    0.11384    0.21299
 60 Cl    0.05813   -0.12753    0.14135
 61 Cl   -0.08022   -0.10751   -0.45349
 62 Cl    0.19315   -0.00232   -0.35315
 63 Cl   -0.02812   -0.50819   -0.30122
 64 Cl    0.06357    0.52205   -0.40746
 65 Cl   -0.13426   -0.56019    0.23349
 66 Cl   -0.75212   -0.04400    0.00616
 67 Cl    0.65043   -0.00314    0.10196
 68 Cl   -0.04956   -0.11277    0.33495
 69 Cl    0.09833    0.18067   -0.30685

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.887185    1.843073   10.076839    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.561478    0.502648   11.891402    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.210676    0.517615   11.858980    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.888537    1.821542   13.719238    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581004    0.523925   15.499380    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191674    0.530571   15.506650    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.875462    1.828293   17.321679    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.575929    0.568790   19.254990    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.191470    0.561359   19.107576    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.579265    3.131840   11.947583    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577311    3.137000   15.491542    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.578596    3.125674   19.024444    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.115401    1.846296   10.180947    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.792717    0.479682   11.874952    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.109475    1.817916   13.753666    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.802191    0.527844   15.505907    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.103996    1.808499   17.355100    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810268    0.512877   19.287221    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.477678    1.822415    9.945114    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.501106    4.410956   10.084329    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.189847    3.131776   11.906489    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.793907    3.096394   11.963645    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498791    1.826475   13.734520    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.503041    4.450099   13.713117    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189229    3.142109   15.501474    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809524    3.144154   15.520157    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.519681    1.853112   17.361897    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.493632    4.445376   17.337510    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.194197    3.176950   19.205200    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.801185    3.149180   19.267801    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.892194    4.422172    9.974165    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.875186    7.087070    9.992112    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.572533    5.784517   11.883356    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.178059    5.738891   11.880319    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881055    4.451645   13.693395    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889297    7.070362   13.716609    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.581757    5.775075   15.477955    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191168    5.765871   15.493591    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.917276    4.467687   17.254539    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.896333    7.113436   17.345233    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.572134    5.743015   18.999062    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.196398    5.758594   19.287281    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.104775    4.437712   10.227262    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.100910    7.039636    9.905740    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.813466    5.776867   11.904791    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110023    4.457303   13.720254    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108882    7.072963   13.730761    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.802659    5.767884   15.506433    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.093331    4.435865   17.266763    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.123212    7.099555   17.337261    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.792894    5.737189   19.147018    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.488180    7.035048   10.122649    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498505    7.066476   13.723751    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.478970    7.064724   17.366793    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.839566    4.323892   21.141144    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.795215    3.379866    8.086976    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.916887    5.959669    8.088718    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.450914    2.780122   21.296284    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.960518    7.146013   21.669752    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.906467    1.336121    7.932061    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.257519    4.862640    8.009043    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.835012    1.654026   21.292765    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.696775    6.255263   21.256713    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.627725    0.274782    7.563161    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.701061    6.019679    7.581957    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.027437    1.544331   21.518316    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.151454    4.739033   21.263560    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.519039    2.827274    8.044631    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.412332    0.279739    7.996676    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.176848    7.408149   21.224966    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:18:37 -4666.590926  -1.43
iter:   2 17:19:25 -4686.204194  -1.67  -1.81
iter:   3 17:20:24 -4661.600855  -2.10  -1.46
iter:   4 17:21:23 -4661.054493  -3.24  -2.16
iter:   5 17:22:19 -4660.847194  -3.93  -2.29
iter:   6 17:23:08 -4660.753066c -3.80  -2.38
iter:   7 17:23:57 -4660.696328c -4.08  -2.46
iter:   8 17:24:45 -4660.857714c -3.46  -2.55
iter:   9 17:25:34 -4660.650067c -4.37  -2.40
iter:  10 17:26:22 -4660.622733c -4.65  -2.73
iter:  11 17:27:11 -4660.634885c -4.61  -2.88
iter:  12 17:27:59 -4660.613487c -4.74  -2.84
iter:  13 17:28:48 -4660.614784c -4.78  -3.12
iter:  14 17:29:37 -4660.614352c -5.45  -3.39
iter:  15 17:30:25 -4660.613078c -5.72  -3.31
iter:  16 17:31:14 -4660.612285c -5.90  -3.60
iter:  17 17:32:13 -4660.611731c -5.93  -3.76
iter:  18 17:33:12 -4660.612563c -6.05  -3.91
iter:  19 17:34:11 -4660.611937c -6.47  -3.98
iter:  20 17:35:09 -4660.612062c -6.82  -4.08c
iter:  21 17:36:08 -4660.612027c -7.54c -4.31c

Converged after 21 iterations.

Dipole moment: (-14.665029, -38.974539, 0.000596) |e|*Ang

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

Kinetic:       +583.632904
Potential:     -593.227724
External:        +0.000000
XC:            -4649.994071
Entropy (-ST):   -0.909384
Local:           -0.568444
--------------------------
Free energy:   -4661.066719
Extrapolated:  -4660.612027

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.00263    1.54391
  0   352      0.05789    1.29779
  0   353      0.08667    1.16178
  0   354      0.15321    0.83212

  1   351      0.06366    1.27130
  1   352      0.13757    0.90895
  1   353      0.20307    0.60408
  1   354      0.21253    0.56498


Fermi level: 0.11931

No gap

Forces in eV/Ang:
  0 Cu   -0.07870   -0.11932    0.03763
  1 Cu    0.06878    0.00607   -0.01626
  2 Cu   -0.00749    0.09393   -0.10212
  3 Cu    0.01084   -0.03908   -0.09908
  4 Cu    0.00146   -0.01610    0.15236
  5 Cu   -0.01874   -0.02520    0.14232
  6 Cu    0.07568   -0.01826    0.02954
  7 Cu    0.06913    0.06443   -0.23207
  8 Cu   -0.01837   -0.03726    0.30552
  9 Cu    0.04782    0.05784   -0.15831
 10 Cu   -0.00295    0.00396    0.09195
 11 Cu   -0.01096    0.18064    0.55073
 12 Cu   -0.02458   -0.09055   -0.60007
 13 Cu   -0.06135    0.08084   -0.07264
 14 Cu    0.03418   -0.01435   -0.23112
 15 Cu    0.00947   -0.00844    0.13716
 16 Cu   -0.04978    0.01661   -0.00400
 17 Cu   -0.04823   -0.12828    0.07340
 18 Cu    0.06667   -0.05648   -0.10826
 19 Cu    0.01774    0.13745    0.11673
 20 Cu    0.00949   -0.04554   -0.19227
 21 Cu   -0.03873    0.04122   -0.23947
 22 Cu   -0.04807   -0.05412   -0.13570
 23 Cu   -0.04638    0.03221   -0.01268
 24 Cu    0.07016   -0.04004    0.02980
 25 Cu   -0.07859   -0.05072   -0.04196
 26 Cu   -0.02824    0.06275    0.12342
 27 Cu    0.00187    0.04368    0.16422
 28 Cu   -0.02401   -0.17787   -0.15543
 29 Cu    0.05910   -0.08296    0.20724
 30 Cu   -0.04986    0.07692   -0.16162
 31 Cu    0.05617    0.24808    0.24306
 32 Cu    0.06450   -0.00821   -0.06026
 33 Cu   -0.01432   -0.04697   -0.13551
 34 Cu    0.02997    0.02793    0.05889
 35 Cu   -0.02457   -0.01560   -0.10702
 36 Cu   -0.04039   -0.01350    0.23792
 37 Cu    0.06294    0.03287    0.10137
 38 Cu   -0.09764    0.01102    0.32831
 39 Cu    0.04405   -0.08833    0.05600
 40 Cu   -0.01884    0.04419    0.64630
 41 Cu   -0.03125    0.22043    0.05248
 42 Cu   -0.00199   -0.00288   -0.51507
 43 Cu   -0.03264   -0.34701    0.44206
 44 Cu   -0.05833    0.00297   -0.06194
 45 Cu    0.01844    0.00115   -0.06268
 46 Cu   -0.00174    0.00593   -0.13633
 47 Cu   -0.03034    0.03112    0.09408
 48 Cu    0.06362    0.00310    0.26641
 49 Cu   -0.07789   -0.00622    0.02927
 50 Cu    0.13881    0.05933    0.08127
 51 Cu    0.01071    0.05163   -0.24386
 52 Cu    0.01906    0.01755   -0.11913
 53 Cu    0.01557   -0.07690    0.09345
 54 Cl    1.07790   -0.20795   -0.15515
 55 Cl   -0.98625   -0.04971    0.15124
 56 Cl    0.05482   -0.08539    0.29209
 57 Cl    0.08342   -0.01937   -0.41477
 58 Cl   -0.18210    0.57220    0.14345
 59 Cl    0.08952    0.04358    0.41759
 60 Cl   -0.13201    0.03077    0.36409
 61 Cl   -0.08743    0.01566   -0.55435
 62 Cl    0.17463    0.16701   -0.60548
 63 Cl    0.01409   -0.47048   -0.37609
 64 Cl    0.07762    0.37758   -0.45380
 65 Cl   -0.09841   -0.49055    0.30977
 66 Cl   -1.05158   -0.15401   -0.04082
 67 Cl    0.91443    0.11022    0.17613
 68 Cl    0.00900    0.13639    0.12652
 69 Cl    0.04271   -0.02237   -0.28041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.885858    1.834622   10.071068    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.564024    0.492948   11.885803    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.212764    0.514336   11.843190    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.889668    1.812239   13.713850    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580412    0.522068   15.500744    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191652    0.530521   15.512244    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.877290    1.821453   17.317468    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.583185    0.577671   19.260738    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.189933    0.570280   19.121481    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.593384    3.138090   11.950418    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575173    3.133129   15.489030    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.577519    3.103596   19.030574    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.115440    1.841456   10.192697    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.785318    0.467766   11.865419    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112233    1.811216   13.745755    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.802601    0.530366   15.507876    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.093233    1.803046   17.366134    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.806534    0.498862   19.321782    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.473866    1.814234    9.921689    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.500410    4.420560   10.106836    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.183327    3.128542   11.900817    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.786038    3.092771   11.978398    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493806    1.818202   13.727142    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500063    4.454653   13.712042    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195370    3.135017   15.495437    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805186    3.137181   15.514071    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.528360    1.858846   17.377796    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.500342    4.445033   17.345109    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.195938    3.163208   19.184044    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.801113    3.145534   19.324155    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.893840    4.426725    9.923716    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.878621    7.108733    9.990604    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.577261    5.788226   11.870337    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.171092    5.732331   11.867588    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881929    4.456282   13.691881    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887755    7.067276   13.708543    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578171    5.779857   15.482062    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.196701    5.772668   15.493000    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.924055    4.468616   17.238079    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.901613    7.124103   17.349065    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.567944    5.752900   18.984311    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.199515    5.784581   19.308717    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.101884    4.461924   10.221834    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.093878    7.011705    9.894473    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.812623    5.783567   11.902345    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110836    4.460169   13.715662    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108689    7.074866   13.725652    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.800452    5.775904   15.504863    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.077521    4.426346   17.263608    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.118013    7.110788   17.342205    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.795737    5.742568   19.163800    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.486122    7.023901   10.112895    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498609    7.066695   13.714858    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.477111    7.063335   17.378822    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.929317    4.280748   21.091711    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.706946    3.437645    8.124961    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.927035    6.022504    8.112526    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.422620    2.931894   21.312747    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.000476    7.201826   21.814411    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.885187    1.481171    7.925219    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.282893    4.715670    8.000989    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.835237    1.581573   21.272781    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.739935    6.104789   21.265548    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.581640    0.197789    7.428785    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.766936    6.108618    7.415372    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.966601    1.452066   21.634210    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.080710    4.796301   21.284044    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.586573    2.779169    8.058504    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.422689    0.238918    8.026945    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.164282    7.476645   21.213676    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:37:32 -4667.244579  -1.55
iter:   2 17:38:21 -4688.740237  -1.50  -1.73
iter:   3 17:39:10 -4665.201899  -1.90  -1.48
iter:   4 17:39:58 -4661.896767  -2.81  -1.96
iter:   5 17:40:47 -4661.474126  -3.38  -2.24
iter:   6 17:41:36 -4661.457334  -3.61  -2.36
iter:   7 17:42:26 -4661.868746  -3.10  -2.40
iter:   8 17:43:12 -4661.700094  -4.51  -2.21
iter:   9 17:44:03 -4661.525758c -4.34  -2.25
iter:  10 17:44:52 -4661.261126  -4.17  -2.30
iter:  11 17:45:48 -4661.140715  -4.04  -2.50
iter:  12 17:46:46 -4661.311122c -4.07  -2.82
iter:  13 17:47:57 -4661.143779c -4.10  -2.49
iter:  14 17:49:01 -4661.146647c -5.12  -3.05
iter:  15 17:50:00 -4661.131795c -5.06  -2.98
iter:  16 17:50:59 -4661.130481c -5.35  -3.22
iter:  17 17:51:57 -4661.129283c -6.16  -3.51
iter:  18 17:52:56 -4661.128990c -5.54  -3.59
iter:  19 17:53:55 -4661.129133c -6.30  -3.86
iter:  20 17:54:54 -4661.128688c -6.41  -3.89
iter:  21 17:55:53 -4661.128931c -6.78  -3.87
iter:  22 17:56:53 -4661.128765c -6.89  -4.10c
iter:  23 17:57:52 -4661.129098c -7.28  -4.13c
iter:  24 17:58:52 -4661.128854c -7.58c -4.19c

Converged after 24 iterations.

Dipole moment: (-12.928923, -34.864516, -0.014472) |e|*Ang

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

Kinetic:       +584.032585
Potential:     -593.700235
External:        +0.000000
XC:            -4650.470317
Entropy (-ST):   -0.895024
Local:           -0.543375
--------------------------
Free energy:   -4661.576366
Extrapolated:  -4661.128854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.15015    1.75422
  0   352     -0.11454    1.66660
  0   353      0.02125    1.12498
  0   354      0.04118    1.02601

  1   351     -0.04183    1.41451
  1   352      0.05849    0.93952
  1   353      0.13789    0.57194
  1   354      0.16534    0.46667


Fermi level: 0.04638

No gap

Forces in eV/Ang:
  0 Cu   -0.08179   -0.18224    0.14486
  1 Cu    0.06489    0.06082   -0.00657
  2 Cu   -0.02060    0.10536   -0.08133
  3 Cu    0.00918   -0.01299   -0.08338
  4 Cu   -0.00356   -0.01026    0.13333
  5 Cu   -0.01274   -0.03352    0.11198
  6 Cu    0.05361    0.02539    0.05505
  7 Cu    0.06974    0.12436   -0.45197
  8 Cu   -0.01169   -0.07018    0.30719
  9 Cu   -0.02976    0.05553   -0.22555
 10 Cu   -0.00145    0.01214    0.09210
 11 Cu    0.00370    0.31795    0.56307
 12 Cu   -0.02854    0.01358   -0.62846
 13 Cu   -0.04264    0.16360   -0.04917
 14 Cu    0.02690    0.00004   -0.22720
 15 Cu    0.00599   -0.01888    0.11970
 16 Cu   -0.01375    0.07761   -0.02002
 17 Cu   -0.06614   -0.23224   -0.20337
 18 Cu    0.09623   -0.05292   -0.10731
 19 Cu    0.03024    0.16832    0.19628
 20 Cu    0.02516   -0.04944   -0.18035
 21 Cu    0.01796    0.05475   -0.33509
 22 Cu   -0.04122   -0.04888   -0.12857
 23 Cu   -0.04793    0.02009   -0.02764
 24 Cu    0.05007   -0.01189    0.05765
 25 Cu   -0.06672   -0.02665   -0.04927
 26 Cu   -0.04080    0.03899    0.09396
 27 Cu   -0.01029    0.06186    0.14485
 28 Cu   -0.02928   -0.19333   -0.29913
 29 Cu    0.07374   -0.09161    0.18381
 30 Cu   -0.06707    0.07249   -0.12577
 31 Cu    0.06561    0.29904    0.43296
 32 Cu    0.05395   -0.07180   -0.02461
 33 Cu   -0.01760   -0.03192   -0.09784
 34 Cu    0.03397    0.01339    0.09132
 35 Cu   -0.02696   -0.00885   -0.07098
 36 Cu   -0.03530   -0.02750    0.23953
 37 Cu    0.04422    0.01219    0.11567
 38 Cu   -0.13911    0.00619    0.40079
 39 Cu    0.00801   -0.14779    0.05732
 40 Cu    0.00174   -0.05343    0.69826
 41 Cu   -0.05115    0.20001    0.01538
 42 Cu   -0.01405   -0.17881   -0.43831
 43 Cu   -0.03946   -0.38384    0.66459
 44 Cu   -0.04755   -0.03616   -0.04123
 45 Cu    0.02020   -0.00428   -0.04592
 46 Cu    0.00567   -0.00519   -0.11510
 47 Cu   -0.01862   -0.00447    0.10395
 48 Cu    0.12638    0.01630    0.31715
 49 Cu   -0.06435   -0.04391    0.04779
 50 Cu    0.14584    0.06167    0.08161
 51 Cu    0.00879    0.09190   -0.24866
 52 Cu    0.01345    0.02187   -0.09247
 53 Cu    0.04178   -0.07926    0.07577
 54 Cl    1.09644   -0.20235    0.01119
 55 Cl   -0.95930   -0.20144    0.11025
 56 Cl    0.08371   -0.27012    0.12741
 57 Cl    0.29800   -0.28427   -0.45482
 58 Cl   -0.20202    0.61632    0.17579
 59 Cl    0.27039   -0.09463    0.40013
 60 Cl   -0.33306    0.28417    0.28660
 61 Cl   -0.17053    0.23754   -0.40589
 62 Cl   -0.06550    0.30661   -0.62455
 63 Cl   -0.16723    0.19414   -0.50119
 64 Cl    0.23504   -0.43807   -0.55927
 65 Cl   -0.07680   -0.03585    0.44627
 66 Cl   -0.94604   -0.40942   -0.15265
 67 Cl    0.90301    0.28749    0.18256
 68 Cl    0.00892    0.32681   -0.02332
 69 Cl    0.00533   -0.29870   -0.13977

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.877502    1.813364   10.073621    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.571191    0.487709   11.877066    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.213377    0.518657   11.819412    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.891172    1.802629   13.702210    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579223    0.519870   15.513298    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190779    0.527956   15.527353    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.883444    1.818129   17.322881    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.595272    0.595642   19.230353    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.187477    0.570876   19.158102    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.605275    3.149408   11.932423    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572406    3.129841   15.495684    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.575275    3.101764   19.079694    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.115732    1.838613   10.162843    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.775188    0.469601   11.849117    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116892    1.804838   13.720717    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803722    0.531672   15.519563    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.082092    1.804816   17.378966    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.798054    0.468231   19.333368    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.476929    1.798598    9.889451    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.501632    4.446890   10.137336    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.178897    3.123351   11.879458    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.779543    3.095106   11.964635    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.486291    1.806639   13.710038    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493879    4.460759   13.707836    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.204622    3.126974   15.496243    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.796979    3.128271   15.506936    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.532979    1.866823   17.403890    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.506385    4.448510   17.367125    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.195826    3.131670   19.144830    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.808069    3.135577   19.390009    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.888885    4.437527    9.867374    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.886788    7.150188   10.022985    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.585740    5.785377   11.853647    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.163930    5.724163   11.845286    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885050    4.461960   13.696076    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884026    7.063525   13.694986    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.572023    5.782724   15.505079    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.204681    5.780290   15.502734    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.922336    4.468966   17.254703    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.907311    7.122097   17.361784    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.562328    5.760773   19.020947    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.199412    5.827519   19.332328    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.099783    4.474027   10.183209    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.084508    6.959037    9.935309    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.807883    5.785658   11.893006    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.113300    4.462695   13.706792    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109223    7.076040   13.711398    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.797602    5.783204   15.512308    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.069363    4.417227   17.287772    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.108415    7.118339   17.354360    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810238    5.752622   19.189831    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.485348    7.022773   10.085285    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499740    7.068608   13.698461    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.478385    7.056072   17.399530    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.106821    4.228864   21.046507    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.543441    3.473438    8.169668    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.941566    6.058116    8.149026    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.421520    3.021629   21.288263    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.026524    7.287576   21.946814    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.891233    1.575023    7.944570    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.278341    4.627209    8.018923    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.821955    1.531806   21.217348    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.769488    6.025001   21.227944    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.521426    0.155669    7.278278    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.845978    6.139257    7.234227    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.904837    1.381887   21.762899    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.933360    4.813614   21.280213    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.727529    2.760321    8.091091    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.433595    0.225947    8.058754    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.150419    7.513610   21.186110    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:00:25 -4681.832434  -1.22
iter:   2 18:01:24 -4671.523520  -1.23  -1.46
iter:   3 18:02:23 -4663.914020  -2.38  -1.81
iter:   4 18:03:23 -4663.079775  -3.05  -2.08
iter:   5 18:04:22 -4662.661710  -3.73  -2.18
iter:   6 18:05:37 -4662.337236  -2.73  -2.23
iter:   7 18:06:40 -4662.157548  -3.95  -2.34
iter:   8 18:07:39 -4662.181326c -3.34  -2.52
iter:   9 18:08:38 -4662.112143c -4.13  -2.46
iter:  10 18:09:37 -4662.308308c -3.65  -2.61
iter:  11 18:10:37 -4662.065461c -4.17  -2.38
iter:  12 18:11:36 -4662.051116c -4.60  -2.78
iter:  13 18:12:35 -4662.108172c -4.48  -2.91
iter:  14 18:13:43 -4662.078570c -4.84  -2.71
iter:  15 18:14:43 -4662.045547c -4.91  -2.86
iter:  16 18:15:42 -4662.046347c -5.20  -3.34
iter:  17 18:16:40 -4662.044048c -6.33  -3.35
iter:  18 18:17:38 -4662.043328c -6.14  -3.47
iter:  19 18:18:37 -4662.042637c -6.44  -3.66
iter:  20 18:19:36 -4662.042959c -6.59  -3.77
iter:  21 18:20:34 -4662.042994c -6.04  -3.83
iter:  22 18:21:33 -4662.043058c -6.32  -4.05c
iter:  23 18:22:31 -4662.042853c -7.08  -4.31c
iter:  24 18:23:30 -4662.042814c -7.95c -4.38c

Converged after 24 iterations.

Dipole moment: (-10.188467, -30.701453, 0.030086) |e|*Ang

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

Kinetic:       +586.438599
Potential:     -596.135084
External:        +0.000000
XC:            -4651.391276
Entropy (-ST):   -0.848708
Local:           -0.530699
--------------------------
Free energy:   -4662.467168
Extrapolated:  -4662.042814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.23599    1.85189
  0   352     -0.16814    1.72768
  0   353     -0.00379    1.10170
  0   354      0.01087    1.02875

  1   351     -0.04865    1.31522
  1   352      0.03219    0.92229
  1   353      0.11859    0.53017
  1   354      0.15102    0.41371


Fermi level: 0.01662

No gap

Forces in eV/Ang:
  0 Cu   -0.09634   -0.22871    0.26241
  1 Cu    0.03957    0.13405    0.02273
  2 Cu   -0.02917    0.05061   -0.00717
  3 Cu   -0.00368    0.04452   -0.02321
  4 Cu   -0.01007    0.00927    0.05319
  5 Cu    0.00202   -0.02814    0.01492
  6 Cu   -0.01033    0.07816    0.06643
  7 Cu    0.05315    0.09952   -0.40465
  8 Cu    0.00324   -0.11553    0.18279
  9 Cu   -0.10171    0.03993   -0.21780
 10 Cu   -0.00496    0.01908    0.05838
 11 Cu    0.07176    0.34437    0.11093
 12 Cu    0.00405    0.14300   -0.30460
 13 Cu   -0.00927    0.22180    0.01320
 14 Cu    0.00293    0.02928   -0.12812
 15 Cu   -0.00311   -0.02354    0.04415
 16 Cu    0.04046    0.14307   -0.01377
 17 Cu   -0.07536   -0.35311   -0.59714
 18 Cu    0.11728   -0.04166   -0.04405
 19 Cu    0.09502    0.12354    0.15831
 20 Cu    0.02661   -0.03034   -0.09031
 21 Cu    0.07665    0.03584   -0.31657
 22 Cu   -0.00501   -0.00531   -0.07607
 23 Cu   -0.02509   -0.01362   -0.04316
 24 Cu   -0.00405    0.03448    0.08611
 25 Cu   -0.01165    0.02768   -0.02676
 26 Cu   -0.00538   -0.03795   -0.00289
 27 Cu   -0.00396    0.07174    0.07018
 28 Cu   -0.10716   -0.09755   -0.29162
 29 Cu    0.07314   -0.04188    0.10853
 30 Cu   -0.08173    0.03538    0.02288
 31 Cu    0.04900    0.12849    0.28137
 32 Cu    0.01745   -0.14167    0.03544
 33 Cu   -0.03184    0.02122    0.01730
 34 Cu    0.01901   -0.02665    0.09213
 35 Cu   -0.01910    0.00143    0.00982
 36 Cu   -0.01768   -0.03873    0.14861
 37 Cu   -0.00735   -0.03066    0.10027
 38 Cu   -0.14180    0.01170    0.35370
 39 Cu   -0.06221   -0.17792    0.03652
 40 Cu   -0.00361   -0.15524    0.27468
 41 Cu   -0.09048    0.06831    0.01758
 42 Cu   -0.05915   -0.36198    0.04746
 43 Cu   -0.03584   -0.03031    0.30099
 44 Cu   -0.01337   -0.07558    0.02219
 45 Cu    0.01444   -0.01827   -0.00281
 46 Cu    0.01291   -0.03058   -0.03544
 47 Cu    0.01102   -0.05960    0.07024
 48 Cu    0.14536    0.02415    0.27436
 49 Cu   -0.01153   -0.11086    0.08287
 50 Cu    0.10978    0.08029    0.01329
 51 Cu   -0.00065    0.11590   -0.24907
 52 Cu   -0.00169    0.01131   -0.00589
 53 Cu    0.08037   -0.04389    0.02067
 54 Cl    0.37338   -0.15743    0.18716
 55 Cl   -0.28077   -0.18581   -0.02934
 56 Cl    0.18415   -0.21912    0.03848
 57 Cl    0.37680   -0.38200   -0.14210
 58 Cl    0.10622    0.00597    0.45483
 59 Cl    0.30698   -0.19599    0.18409
 60 Cl   -0.33038    0.43447   -0.09095
 61 Cl   -0.29732    0.42990    0.01436
 62 Cl   -0.31140    0.27834   -0.33643
 63 Cl   -0.21085    0.30527   -0.55887
 64 Cl    0.24766   -0.54687   -0.60640
 65 Cl   -0.17484    0.90524    0.48987
 66 Cl   -0.22055   -0.51802   -0.25830
 67 Cl    0.29498    0.29791   -0.02857
 68 Cl   -0.15766    0.13969    0.16424
 69 Cl    0.11771   -0.41786   -0.12133

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.857147    1.772131   10.102755    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.581773    0.499843   11.872445    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.210666    0.527750   11.800557    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.891426    1.801601   13.690058    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.577192    0.519724   15.531769    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190044    0.522918   15.542543    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.887938    1.825196   17.337884    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.610362    0.615186   19.174092    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.185866    0.554431   19.210044    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.604697    3.163264   11.892036    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569415    3.129746   15.510349    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.582413    3.136260   19.124921    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.118948    1.848732   10.105180    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.766085    0.497818   11.836769    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120788    1.804298   13.685420    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.804472    0.530064   15.535615    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.078656    1.823117   17.388614    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.783221    0.404747   19.276113    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.493537    1.779449    9.862143    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.515518    4.483852   10.164262    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.178751    3.117116   11.850113    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.781765    3.101915   11.915201    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.480743    1.798639   13.687183    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.486756    4.463555   13.699371    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.211092    3.124590   15.509060    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.789926    3.124839   15.501222    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.535414    1.867742   17.424318    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.510899    4.459329   17.395469    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.179971    3.094718   19.097273    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.823164    3.124180   19.447850    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.873816    4.451204    9.835008    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.898252    7.187004   10.064675    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.594273    5.767177   11.843954    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.155865    5.721554   11.829004    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.889209    4.462710   13.708674    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.878936    7.060791   13.684624    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.565129    5.780000   15.542373    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.209579    5.782134   15.523837    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.905012    4.470716   17.313559    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.904592    7.098116   17.378336    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.554914    5.753815   19.079110    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.187953    5.868636   19.355553    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.092002    4.444875   10.160189    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.074437    6.929364    9.982093    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.801690    5.777671   11.885818    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116927    4.461901   13.698698    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111021    7.072876   13.694897    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.796975    5.781684   15.527448    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.079067    4.413452   17.341847    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.099879    7.109067   17.375381    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.835624    5.771282   19.211325    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.485287    7.037593   10.029332    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500733    7.071097   13.684625    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.488930    7.045096   17.419236    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.274394    4.176475   21.032671    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.395840    3.477681    8.195547    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.974639    6.062994    8.198164    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.460039    3.011213   21.249935    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.062250    7.324083   22.074536    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.930291    1.580282    7.984709    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.242227    4.645510    8.027088    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.775858    1.545509   21.165175    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.757295    6.044809   21.151734    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.468448    0.121410    7.129962    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.912418    6.139418    7.064280    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.841519    1.452978   21.884346    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.794935    4.763689   21.238454    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.863837    2.782544    8.109302    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.415318    0.218796    8.123247    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.163424    7.496024   21.128839    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:25:18 -4686.288947  -1.10
iter:   2 18:26:38 -4681.356947  -1.14  -1.45
iter:   3 18:27:38 -4668.962342  -1.80  -1.69
iter:   4 18:28:36 -4665.497871  -2.26  -1.87
iter:   5 18:29:35 -4663.483651  -3.44  -2.03
iter:   6 18:30:33 -4662.892645  -3.44  -2.20
iter:   7 18:31:31 -4662.951146  -2.88  -2.31
iter:   8 18:32:29 -4662.855917c -4.17  -2.27
iter:   9 18:33:27 -4662.759020c -3.35  -2.32
iter:  10 18:34:59 -4662.847725c -3.48  -2.44
iter:  11 18:36:11 -4662.661517c -4.34  -2.40
iter:  12 18:37:09 -4662.541957c -4.06  -2.55
iter:  13 18:38:08 -4662.576615c -4.24  -2.86
iter:  14 18:39:07 -4662.565369c -4.79  -2.78
iter:  15 18:40:26 -4662.537658c -4.56  -2.85
iter:  16 18:41:24 -4662.531295c -5.10  -3.08
iter:  17 18:42:23 -4662.531750c -5.07  -3.38
iter:  18 18:43:21 -4662.533500c -5.34  -3.43
iter:  19 18:44:20 -4662.530703c -6.12  -3.43
iter:  20 18:45:18 -4662.530404c -6.74  -3.76
iter:  21 18:46:16 -4662.530248c -6.30  -3.88
iter:  22 18:47:15 -4662.530319c -6.79  -4.03c
iter:  23 18:48:13 -4662.530537c -6.77  -4.06c
iter:  24 18:49:12 -4662.530377c -7.31  -4.13c
iter:  25 18:50:11 -4662.530425c -8.09c -4.28c

Converged after 25 iterations.

Dipole moment: (-9.078793, -28.053975, 0.034603) |e|*Ang

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

Kinetic:       +589.165296
Potential:     -599.027279
External:        +0.000000
XC:            -4651.727127
Entropy (-ST):   -0.820475
Local:           -0.531078
--------------------------
Free energy:   -4662.940663
Extrapolated:  -4662.530425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.22789    1.84360
  0   352     -0.16965    1.73628
  0   353      0.01546    1.01680
  0   354      0.02957    0.94628

  1   351     -0.04188    1.29449
  1   352      0.03746    0.90703
  1   353      0.10022    0.61405
  1   354      0.14872    0.42867


Fermi level: 0.01882

No gap

Forces in eV/Ang:
  0 Cu   -0.07659    0.02969   -0.11131
  1 Cu   -0.02129    0.08323    0.07560
  2 Cu   -0.00875   -0.08805    0.09646
  3 Cu   -0.01442    0.09952    0.05742
  4 Cu   -0.01470    0.02026   -0.02011
  5 Cu    0.01630   -0.00525   -0.07596
  6 Cu   -0.03203    0.03267   -0.04315
  7 Cu   -0.01814    0.11243   -0.15745
  8 Cu    0.00793   -0.10456    0.15109
  9 Cu   -0.06406    0.00205   -0.04179
 10 Cu   -0.00929    0.02650    0.00820
 11 Cu    0.09889    0.19345   -0.57578
 12 Cu    0.08084    0.20002    0.47500
 13 Cu    0.03929    0.11004    0.05458
 14 Cu   -0.02591    0.06418    0.04861
 15 Cu   -0.00894   -0.01666   -0.03622
 16 Cu    0.04650    0.10218   -0.01862
 17 Cu    0.00318    0.06706   -0.14610
 18 Cu    0.09145    0.08906    0.15625
 19 Cu    0.07672   -0.05178   -0.14299
 20 Cu    0.01553    0.02648    0.01811
 21 Cu    0.05247   -0.02813   -0.07803
 22 Cu    0.03252    0.06805    0.02422
 23 Cu    0.00829   -0.05287   -0.03581
 24 Cu   -0.04727    0.06248    0.09222
 25 Cu    0.04796    0.06803    0.02060
 26 Cu    0.04156   -0.11488   -0.10449
 27 Cu    0.00877    0.02472    0.00322
 28 Cu   -0.10796    0.12899    0.06059
 29 Cu    0.05112   -0.05353   -0.23721
 30 Cu   -0.10088   -0.08806    0.28920
 31 Cu   -0.00846   -0.03158    0.09981
 32 Cu   -0.02903   -0.06583    0.06674
 33 Cu   -0.01132    0.09578    0.10745
 34 Cu   -0.01163   -0.06108    0.04460
 35 Cu   -0.00444    0.01553    0.07451
 36 Cu    0.00472   -0.04693   -0.01341
 37 Cu   -0.05672   -0.06631    0.05087
 38 Cu   -0.03312    0.03043    0.09201
 39 Cu   -0.04693   -0.09141   -0.06243
 40 Cu   -0.07130   -0.33956   -0.84373
 41 Cu   -0.08140   -0.16591   -0.00984
 42 Cu   -0.05358   -0.25845    0.26901
 43 Cu    0.00929   -0.01060    0.22109
 44 Cu    0.00690   -0.00636    0.08811
 45 Cu    0.00138   -0.03888    0.04058
 46 Cu    0.01597   -0.04447    0.04578
 47 Cu    0.03946   -0.09581   -0.00220
 48 Cu    0.02933    0.01022    0.06576
 49 Cu   -0.01852   -0.12882   -0.01031
 50 Cu    0.01955    0.09740   -0.08149
 51 Cu   -0.01329    0.05863   -0.13378
 52 Cu   -0.01902   -0.01022    0.09607
 53 Cu    0.07589    0.02863   -0.04906
 54 Cl   -0.95969   -0.17867    0.10350
 55 Cl    0.85418    0.17774   -0.06736
 56 Cl    0.24274   -0.04164   -0.07704
 57 Cl    0.25783   -0.23248    0.54078
 58 Cl   -0.04034    0.68220    0.43303
 59 Cl    0.28939   -0.14799   -0.45698
 60 Cl   -0.24712    0.28819   -0.35094
 61 Cl   -0.27463    0.01980   -0.09849
 62 Cl   -0.37754    0.14609    0.69008
 63 Cl   -0.13674    0.13642   -0.56335
 64 Cl    0.12825   -0.22147   -0.58992
 65 Cl    0.05771   -0.23309    0.55920
 66 Cl    0.99358    0.09150    0.10282
 67 Cl   -0.77289   -0.18373   -0.07326
 68 Cl   -0.31169    0.02333    0.00314
 69 Cl    0.38157   -0.20517   -0.12588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.846091    1.762779   10.101860    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.583303    0.509409   11.878329    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.209312    0.524145   11.803214    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890651    1.808160   13.690624    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575587    0.520935   15.535212    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191023    0.521088   15.540980    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.886994    1.828982   17.335477    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.613437    0.629587   19.152784    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.186065    0.543814   19.241296    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.600240    3.167130   11.879521    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567994    3.131757   15.514343    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.592219    3.160941   19.094994    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.125010    1.865351   10.122037    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.766062    0.513373   11.838812    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120088    1.808599   13.678644    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803942    0.528338   15.537237    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.081043    1.836055   17.387486    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.779188    0.389226   19.268096    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.505124    1.782238    9.865803    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.524831    4.492476   10.159641    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.179443    3.116164   11.844080    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.786154    3.100672   11.897724    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.481121    1.801008   13.682252    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.485030    4.460498   13.694735    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.209976    3.128373   15.518495    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.790801    3.128671   15.499825    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.539172    1.860528   17.420447    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.513104    4.464738   17.401918    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.167869    3.091347   19.091744    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.830552    3.115770   19.451873    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.862640    4.448870    9.843673    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.901213    7.197143   10.081041    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.594656    5.757585   11.846661    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.152188    5.727344   11.832908    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.889708    4.458492   13.716139    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.877137    7.061140   13.687061    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.563345    5.775729   15.551933    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.207330    5.777935   15.533065    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.896865    4.474017   17.334456    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.900961    7.084826   17.375599    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.547863    5.726973   19.033139    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.178666    5.869477   19.363300    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.085077    4.418194   10.172463    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.071808    6.913374   10.010967    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.800568    5.775991   11.892054    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118038    4.458819   13.699563    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.112630    7.068891   13.693606    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.799325    5.774459   15.531127    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.084311    4.413022   17.359755    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.095248    7.096786   17.378073    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.843871    5.784452   19.213241    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.483692    7.043234   10.000205    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499575    7.071069   13.687858    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.497516    7.043624   17.419801    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.252632    4.140599   21.031613    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.414882    3.499472    8.201096    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.003697    6.070639    8.207185    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.487522    3.008679   21.281297    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.066272    7.404138   22.155850    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.962473    1.591331    7.964701    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.215599    4.656250    8.002896    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.742371    1.537602   21.138065    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.730823    6.043442   21.175121    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.439405    0.112300    7.031273    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.945568    6.131485    6.957477    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.825719    1.435823   21.970156    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.829097    4.765764   21.240149    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.845617    2.768648    8.108791    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.387357    0.212636    8.140054    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.196848    7.486931   21.101464    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:51:42 -4665.187296  -1.93
iter:   2 18:52:47 -4672.521657  -2.07  -2.00
iter:   3 18:53:47 -4664.129943  -2.46  -1.73
iter:   4 18:54:45 -4663.432404  -3.58  -2.18
iter:   5 18:55:43 -4663.127950  -3.28  -2.37
iter:   6 18:56:44 -4663.106072c -4.09  -2.54
iter:   7 18:57:43 -4663.174905c -3.38  -2.64
iter:   8 18:58:41 -4663.135391c -4.31  -2.51
iter:   9 18:59:39 -4663.028132c -4.33  -2.61
iter:  10 19:00:37 -4663.023474c -4.42  -2.89
iter:  11 19:01:36 -4663.023704c -4.72  -2.94
iter:  12 19:02:35 -4663.028760c -4.66  -3.03
iter:  13 19:03:33 -4663.012997c -4.94  -3.01
iter:  14 19:04:31 -4663.013521c -5.30  -3.23
iter:  15 19:05:29 -4663.007858c -5.13  -3.24
iter:  16 19:06:28 -4663.008976c -5.57  -3.71
iter:  17 19:07:26 -4663.008057c -6.37  -3.76
iter:  18 19:08:25 -4663.008373c -6.38  -4.04c
iter:  19 19:09:23 -4663.008212c -7.54c -4.12c

Converged after 19 iterations.

Dipole moment: (-9.529913, -25.619791, 0.091761) |e|*Ang

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

Kinetic:       +584.200900
Potential:     -595.263545
External:        +0.000000
XC:            -4650.961509
Entropy (-ST):   -0.826178
Local:           -0.570969
--------------------------
Free energy:   -4663.421301
Extrapolated:  -4663.008212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.25851    1.84177
  0   352     -0.19778    1.72758
  0   353     -0.02253    1.04728
  0   354      0.00085    0.93053

  1   351     -0.07677    1.30816
  1   352     -0.00445    0.95696
  1   353      0.06228    0.64015
  1   354      0.10853    0.45729


Fermi level: -0.01307

No gap

Forces in eV/Ang:
  0 Cu    0.01552    0.07299   -0.14555
  1 Cu    0.00843    0.01878    0.08343
  2 Cu   -0.03710   -0.07309    0.07555
  3 Cu   -0.01222    0.08911    0.06257
  4 Cu   -0.01508    0.01519   -0.02700
  5 Cu    0.01606   -0.00069   -0.07531
  6 Cu    0.03679   -0.02199   -0.07307
  7 Cu   -0.04916    0.09576   -0.08007
  8 Cu    0.00533   -0.04520    0.01589
  9 Cu    0.03312   -0.01002    0.09354
 10 Cu   -0.00999    0.03129   -0.00560
 11 Cu    0.00441   -0.00584    0.13419
 12 Cu    0.02114    0.02389    0.06666
 13 Cu    0.03208    0.00608    0.06421
 14 Cu   -0.02427    0.06450    0.10469
 15 Cu   -0.00397   -0.01075   -0.04022
 16 Cu    0.00245    0.01237   -0.03431
 17 Cu    0.03801   -0.01923   -0.19117
 18 Cu    0.04781    0.09496    0.08159
 19 Cu   -0.01080   -0.01583   -0.05583
 20 Cu    0.00770    0.03939    0.00862
 21 Cu   -0.04003   -0.00777    0.07856
 22 Cu    0.02799    0.07491    0.05336
 23 Cu    0.01298   -0.05128   -0.02497
 24 Cu   -0.03421    0.05007    0.08180
 25 Cu    0.04442    0.05487    0.03931
 26 Cu   -0.00497   -0.09732   -0.04744
 27 Cu    0.00289   -0.01778    0.02012
 28 Cu    0.00299    0.08701    0.02725
 29 Cu    0.03265    0.06930   -0.25442
 30 Cu   -0.07282   -0.08746    0.17805
 31 Cu   -0.04864   -0.06989   -0.00826
 32 Cu   -0.02107   -0.01384    0.07730
 33 Cu    0.04311    0.07589    0.06937
 34 Cu   -0.01943   -0.04711    0.01670
 35 Cu   -0.00584    0.01439    0.07638
 36 Cu    0.00533   -0.04737   -0.06617
 37 Cu   -0.04374   -0.05677    0.02355
 38 Cu    0.12279   -0.00337   -0.12413
 39 Cu    0.00820    0.03159   -0.06633
 40 Cu    0.05228   -0.05593    0.09327
 41 Cu   -0.05432   -0.23291   -0.00573
 42 Cu    0.01445   -0.05124   -0.15637
 43 Cu    0.04479    0.06556    0.03097
 44 Cu   -0.03995   -0.00720    0.07807
 45 Cu   -0.00272   -0.04148    0.04401
 46 Cu    0.02107   -0.03147    0.06160
 47 Cu    0.02961   -0.08008   -0.02042
 48 Cu   -0.13366   -0.03221   -0.13487
 49 Cu   -0.04654   -0.02153   -0.07845
 50 Cu   -0.05508    0.00198    0.04375
 51 Cu   -0.01356    0.03624   -0.07220
 52 Cu   -0.02245   -0.01144    0.10710
 53 Cu    0.03370    0.04941   -0.04049
 54 Cl   -0.55726    0.06399    0.07528
 55 Cl    0.58467    0.00987   -0.05961
 56 Cl    0.16434   -0.08357    0.08027
 57 Cl    0.08956   -0.28971   -0.04508
 58 Cl    0.37310   -0.46191    0.70221
 59 Cl    0.09585   -0.22430   -0.12592
 60 Cl   -0.06693    0.30861    0.02785
 61 Cl   -0.17369    0.00952    0.03221
 62 Cl   -0.31765    0.16837   -0.04980
 63 Cl    0.00030   -0.21557   -0.64535
 64 Cl   -0.04253    0.22128   -0.63838
 65 Cl   -0.26145    0.64189    0.55187
 66 Cl    0.57257    0.13967   -0.06643
 67 Cl   -0.49494   -0.08035    0.03741
 68 Cl   -0.21261    0.03146    0.18334
 69 Cl    0.28722   -0.17490   -0.13873

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.834790    1.753428   10.092373    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.587473    0.519899   11.889422    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.204848    0.516803   11.806999    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.889288    1.819684   13.693335    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572602    0.522798   15.539510    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192968    0.518534   15.536893    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.890565    1.830439   17.328211    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.615277    0.654724   19.120413    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.186211    0.529915   19.283446    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.600873    3.172414   11.870834    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.565385    3.135809   15.519409    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.601523    3.185651   19.091501    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.131964    1.881217   10.129975    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.766252    0.530299   11.843085    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.118573    1.816704   13.674121    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803372    0.525921   15.538520    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.081342    1.850123   17.385668    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.776133    0.363142   19.248627    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.521376    1.789083    9.868288    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.533290    4.507171   10.157630    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.179991    3.116663   11.833978    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.785839    3.099607   11.883113    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.481968    1.806776   13.677585    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.482874    4.454686   13.687468    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.208349    3.134509   15.534354    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.793004    3.134961   15.499586    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.543001    1.847610   17.418278    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.516602    4.469903   17.414272    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.156327    3.086317   19.080171    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.841961    3.110597   19.452279    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.844831    4.443095    9.852920    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.902244    7.210406   10.101758    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.595247    5.746143   11.852319    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.150657    5.737012   11.837460    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.889485    4.451758   13.726285    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.874020    7.061843   13.692534    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.560595    5.768074   15.561817    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.203646    5.770800   15.546258    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.897447    4.476902   17.349624    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.899171    7.073486   17.370046    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.544734    5.699871   19.013272    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.164893    5.861891   19.376560    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.079030    4.389944   10.161642    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.070772    6.891466   10.048846    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.795016    5.773787   11.902589    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119474    4.452906   13.701993    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116009    7.062738   13.693892    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.803142    5.762423   15.534999    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.078007    4.408499   17.372004    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.084837    7.084367   17.376744    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.850811    5.799984   19.224254    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.480772    7.051259    9.957004    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496971    7.070627   13.695924    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.509075    7.044027   17.421295    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.230397    4.101358   21.027340    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.440830    3.524985    8.210729    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.048660    6.078991    8.233085    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.520542    2.999900   21.298523    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.104907    7.464581   22.320879    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.003401    1.603713    7.946068    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.184139    4.675698    7.987491    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.692676    1.522856   21.100522    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.686627    6.039548   21.174905    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.399633    0.068846    6.850508    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.988936    6.155161    6.763677    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.775619    1.458395   22.124288    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.871109    4.776011   21.234295    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.822747    2.749753    8.117409    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.344843    0.205116    8.180529    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.250741    7.472091   21.054922    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:10:54 -4664.800462  -1.73
iter:   2 19:11:53 -4668.130172  -2.29  -2.09
iter:   3 19:12:51 -4664.144906  -2.80  -1.90
iter:   4 19:13:49 -4663.761240  -3.74  -2.29
iter:   5 19:14:47 -4663.707905  -4.00  -2.47
iter:   6 19:15:45 -4663.993468c -3.11  -2.49
iter:   7 19:16:43 -4663.805635c -4.73  -2.31
iter:   8 19:17:41 -4663.761679c -4.43  -2.41
iter:   9 19:18:38 -4663.599364c -3.44  -2.47
iter:  10 19:19:37 -4663.574230c -4.54  -2.82
iter:  11 19:20:36 -4663.577793c -4.87  -2.87
iter:  12 19:21:36 -4663.596399c -5.27  -2.84
iter:  13 19:22:34 -4663.587227c -6.11  -2.76
iter:  14 19:23:45 -4663.550213c -4.25  -2.79
iter:  15 19:24:47 -4663.545294c -5.06  -3.09
iter:  16 19:25:46 -4663.541665c -5.04  -3.23
iter:  17 19:26:44 -4663.543175c -5.48  -3.44
iter:  18 19:27:42 -4663.541900c -5.87  -3.50
iter:  19 19:28:40 -4663.542154c -5.99  -3.79
iter:  20 19:29:38 -4663.541993c -6.53  -3.90
iter:  21 19:30:36 -4663.541905c -7.19  -3.96
iter:  22 19:31:34 -4663.542182c -7.02  -4.10c
iter:  23 19:32:33 -4663.542035c -7.47c -4.12c

Converged after 23 iterations.

Dipole moment: (-10.132955, -20.988505, 0.084305) |e|*Ang

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

Kinetic:       +581.294888
Potential:     -593.488827
External:        +0.000000
XC:            -4650.391184
Entropy (-ST):   -0.828504
Local:           -0.542661
--------------------------
Free energy:   -4663.956287
Extrapolated:  -4663.542035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.29158    1.83741
  0   352     -0.22840    1.71461
  0   353     -0.06755    1.09201
  0   354     -0.03155    0.91253

  1   351     -0.11265    1.30750
  1   352     -0.04653    0.98717
  1   353      0.01708    0.68069
  1   354      0.05174    0.53460


Fermi level: -0.04909

No gap

Forces in eV/Ang:
  0 Cu    0.09549    0.04492   -0.04340
  1 Cu    0.02880   -0.02424    0.06019
  2 Cu   -0.06001   -0.03142    0.05360
  3 Cu    0.00998    0.05337    0.07557
  4 Cu   -0.00589    0.00763   -0.04108
  5 Cu    0.01246    0.00923   -0.08670
  6 Cu    0.06835   -0.03438   -0.07965
  7 Cu   -0.07973    0.01395    0.01750
  8 Cu   -0.00061    0.02471   -0.05101
  9 Cu    0.06677   -0.02486    0.16994
 10 Cu   -0.00199    0.01526   -0.00431
 11 Cu   -0.05059   -0.17761    0.32310
 12 Cu   -0.01312   -0.14496   -0.15520
 13 Cu    0.02307   -0.08738    0.07557
 14 Cu   -0.01954    0.04502    0.15263
 15 Cu   -0.00433    0.00474   -0.04640
 16 Cu   -0.01395   -0.04635   -0.05262
 17 Cu    0.07550   -0.03647   -0.20501
 18 Cu    0.00663    0.12527    0.07184
 19 Cu   -0.08349    0.02458    0.02715
 20 Cu   -0.00727    0.03513    0.02132
 21 Cu   -0.06889    0.02719    0.17696
 22 Cu    0.00090    0.06016    0.09544
 23 Cu   -0.00245   -0.03410    0.02025
 24 Cu    0.01215    0.01799    0.03178
 25 Cu    0.00080    0.00893    0.04786
 26 Cu   -0.04964   -0.07065   -0.01549
 27 Cu   -0.00492   -0.05000    0.01357
 28 Cu    0.09992    0.03799    0.02677
 29 Cu    0.01542    0.15412   -0.24747
 30 Cu   -0.03058   -0.08653    0.11041
 31 Cu   -0.07251   -0.07218   -0.03353
 32 Cu   -0.02534    0.01298    0.08321
 33 Cu    0.07176    0.05272    0.04900
 34 Cu   -0.00215   -0.00677   -0.02290
 35 Cu    0.00376    0.00588    0.06998
 36 Cu    0.00966   -0.03101   -0.10182
 37 Cu    0.00174   -0.02593   -0.03669
 38 Cu    0.17455   -0.03363   -0.26114
 39 Cu    0.03311    0.10088   -0.04683
 40 Cu    0.08053    0.15184    0.33712
 41 Cu   -0.03159   -0.28904   -0.07619
 42 Cu    0.04390    0.13302   -0.21160
 43 Cu    0.05999    0.11652   -0.07967
 44 Cu   -0.04598   -0.03266    0.05362
 45 Cu   -0.01304   -0.02602    0.02624
 46 Cu    0.01156   -0.00634    0.06532
 47 Cu   -0.01445   -0.03999   -0.05736
 48 Cu   -0.17685   -0.03946   -0.22778
 49 Cu   -0.03064    0.02615   -0.10003
 50 Cu   -0.10067   -0.06292    0.05655
 51 Cu   -0.00757    0.01353    0.02896
 52 Cu   -0.02222   -0.01398    0.12006
 53 Cu   -0.01762    0.05594   -0.02975
 54 Cl   -0.17472    0.28856    0.01662
 55 Cl    0.29899   -0.07586   -0.12954
 56 Cl    0.19400   -0.11521    0.07886
 57 Cl   -0.16578   -0.35935   -0.12865
 58 Cl    0.38250   -0.54524    0.71362
 59 Cl   -0.13401   -0.35694    0.00436
 60 Cl    0.14761    0.38649    0.06060
 61 Cl   -0.10060    0.06370    0.05075
 62 Cl   -0.05020    0.31982   -0.14533
 63 Cl   -0.09349    0.08464   -0.59916
 64 Cl    0.04156   -0.01597   -0.61489
 65 Cl   -0.26272    0.46090    0.50976
 66 Cl    0.14195    0.08967   -0.13519
 67 Cl   -0.18279    0.01919   -0.02216
 68 Cl   -0.23727    0.03649    0.15981
 69 Cl    0.22570   -0.15540   -0.12700

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.823489    1.744077   10.082887    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.591644    0.530389   11.900515    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.200385    0.509460   11.810784    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.887924    1.831208   13.696046    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.569617    0.524662   15.543809    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194912    0.515979   15.532806    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.894135    1.831896   17.320945    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.617117    0.679862   19.088042    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.186356    0.516017   19.325596    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.601505    3.177698   11.862146    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.562776    3.139862   15.524474    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.610826    3.210362   19.088008    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.138918    1.897084   10.137914    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.766442    0.547225   11.847358    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117057    1.824809   13.669598    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.802803    0.523504   15.539803    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.081641    1.864191   17.383849    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.773077    0.337059   19.229158    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.537627    1.795929    9.870773    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.541749    4.521865   10.155618    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.180540    3.117163   11.823876    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.785523    3.098543   11.868503    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.482815    1.812544   13.672919    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.480717    4.448873   13.680202    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.206721    3.140645   15.550213    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.795208    3.141250   15.499347    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.546830    1.834692   17.416110    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.520101    4.475068   17.426626    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.144786    3.081286   19.068599    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.853370    3.105424   19.452686    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.827023    4.437319    9.862167    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.903275    7.223669   10.122476    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.595838    5.734701   11.857977    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.149127    5.746680   11.842012    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.889262    4.445024   13.736431    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.870902    7.062546   13.698008    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.557845    5.760420   15.571701    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.199962    5.763665   15.559452    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.898028    4.479787   17.364792    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.897382    7.062147   17.364493    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.541606    5.672769   18.993406    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.151121    5.854305   19.389820    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.072983    4.361695   10.150821    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.069736    6.869557   10.086725    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.789463    5.771582   11.913124    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120911    4.446992   13.704424    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119388    7.056586   13.694178    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806959    5.750387   15.538871    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.071702    4.403975   17.384253    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.074426    7.071948   17.375414    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.857750    5.815516   19.235268    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.477853    7.059283    9.913804    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.494366    7.070185   13.703990    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.520635    7.044431   17.422788    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.208163    4.062117   21.023068    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.466778    3.550498    8.220362    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.093624    6.087342    8.258986    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.553562    2.991121   21.315750    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.143543    7.525025   22.485909    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.044329    1.616095    7.927434    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.152678    4.695146    7.972085    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.642981    1.508110   21.062978    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.642432    6.035655   21.174690    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.359860    0.025393    6.669743    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.032304    6.178838    6.569876    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.725519    1.480967   22.278421    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.913121    4.786259   21.228442    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.799877    2.730858    8.126027    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.302330    0.197595    8.221003    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.304634    7.457252   21.008380    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:34:04 -4665.123157  -1.73
iter:   2 19:35:02 -4668.187577  -2.30  -2.10
iter:   3 19:36:11 -4664.445164  -2.83  -1.92
iter:   4 19:37:09 -4664.097209  -3.79  -2.29
iter:   5 19:38:07 -4664.048527  -4.09  -2.46
iter:   6 19:39:05 -4664.378628c -3.07  -2.48
iter:   7 19:40:03 -4664.179619c -4.73  -2.29
iter:   8 19:41:27 -4664.131188c -4.47  -2.39
iter:   9 19:42:26 -4663.942308c -3.43  -2.44
iter:  10 19:43:25 -4663.922312c -4.41  -2.79
iter:  11 19:44:23 -4663.934666c -4.74  -2.79
iter:  12 19:45:22 -4663.958401c -5.38  -2.75
iter:  13 19:46:21 -4663.889594c -4.79  -2.68
iter:  14 19:47:24 -4663.878266c -4.47  -2.96
iter:  15 19:48:20 -4663.874214c -4.84  -3.17
iter:  16 19:49:19 -4663.875200c -5.49  -3.37
iter:  17 19:50:17 -4663.874479c -5.29  -3.30
iter:  18 19:51:15 -4663.873552c -6.37  -3.51
iter:  19 19:52:13 -4663.872881c -6.37  -3.75
iter:  20 19:53:11 -4663.873563c -6.02  -3.80
iter:  21 19:54:09 -4663.873538c -6.81  -3.94
iter:  22 19:55:07 -4663.873453c -6.28  -4.00
iter:  23 19:56:15 -4663.873463c -7.27  -4.28c
iter:  24 19:57:13 -4663.873518c -7.85c -4.36c

Converged after 24 iterations.

Dipole moment: (-10.657806, -16.155850, 0.072454) |e|*Ang

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

Kinetic:       +580.381343
Potential:     -593.217440
External:        +0.000000
XC:            -4650.091933
Entropy (-ST):   -0.828155
Local:           -0.531410
--------------------------
Free energy:   -4664.287596
Extrapolated:  -4663.873518

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.31374    1.83813
  0   352     -0.24445    1.70058
  0   353     -0.09282    1.10983
  0   354     -0.04994    0.89623

  1   351     -0.13694    1.31932
  1   352     -0.07535    1.02290
  1   353     -0.00804    0.69624
  1   354      0.01304    0.60389


Fermi level: -0.07077

No gap

Forces in eV/Ang:
  0 Cu    0.17504    0.02060    0.10069
  1 Cu    0.04454   -0.07142    0.03859
  2 Cu   -0.07875    0.01090    0.04109
  3 Cu    0.03353    0.01196    0.08857
  4 Cu    0.00421   -0.00188   -0.04939
  5 Cu    0.00838    0.01987   -0.08982
  6 Cu    0.09658   -0.04590   -0.10028
  7 Cu   -0.10684   -0.07490    0.13956
  8 Cu   -0.00610    0.10159   -0.12119
  9 Cu    0.10726   -0.04444    0.25296
 10 Cu    0.00695   -0.00335   -0.00774
 11 Cu   -0.10322   -0.39656    0.50118
 12 Cu   -0.04353   -0.33963   -0.35187
 13 Cu    0.01205   -0.18848    0.08810
 14 Cu   -0.01374    0.02104    0.20346
 15 Cu   -0.00423    0.01937   -0.04587
 16 Cu   -0.03664   -0.10932   -0.07259
 17 Cu    0.10965   -0.04643   -0.21886
 18 Cu   -0.03401    0.15117    0.07435
 19 Cu   -0.15636    0.06397    0.14358
 20 Cu   -0.02108    0.03180    0.03762
 21 Cu   -0.10903    0.06536    0.28498
 22 Cu   -0.02789    0.04244    0.13553
 23 Cu   -0.01776   -0.01635    0.06318
 24 Cu    0.05901   -0.01518   -0.01700
 25 Cu   -0.04298   -0.04137    0.06000
 26 Cu   -0.08880   -0.03946    0.01042
 27 Cu   -0.01597   -0.08403    0.00240
 28 Cu    0.19928   -0.01841    0.02624
 29 Cu    0.00328    0.23669   -0.25784
 30 Cu    0.01816   -0.06852    0.05051
 31 Cu   -0.09903   -0.08609   -0.05737
 32 Cu   -0.02138    0.04392    0.09734
 33 Cu    0.09992    0.02500    0.03566
 34 Cu    0.01614    0.03817   -0.06765
 35 Cu    0.01673   -0.00201    0.05847
 36 Cu    0.01540   -0.00988   -0.14282
 37 Cu    0.04810    0.00868   -0.09825
 38 Cu    0.25020   -0.06806   -0.41981
 39 Cu    0.05967    0.17717   -0.02869
 40 Cu    0.09402    0.41514    0.58696
 41 Cu   -0.01857   -0.38637   -0.19534
 42 Cu    0.07570    0.34361   -0.27957
 43 Cu    0.08084    0.17902   -0.20165
 44 Cu   -0.05535   -0.05659    0.04571
 45 Cu   -0.02417   -0.00639    0.01245
 46 Cu   -0.00147    0.02178    0.06506
 47 Cu   -0.06024    0.00588   -0.09444
 48 Cu   -0.23539   -0.05062   -0.32925
 49 Cu   -0.00674    0.08149   -0.12394
 50 Cu   -0.13935   -0.12658    0.04078
 51 Cu    0.00071   -0.01615    0.11770
 52 Cu   -0.02091   -0.01555    0.12533
 53 Cu   -0.07547    0.06672   -0.02666
 54 Cl    0.15357    0.46813    0.02610
 55 Cl    0.04007   -0.18145   -0.26760
 56 Cl    0.21526   -0.13551    0.05853
 57 Cl   -0.39665   -0.44720   -0.16110
 58 Cl    0.34682   -0.61692    0.69915
 59 Cl   -0.37600   -0.47394    0.08683
 60 Cl    0.35212    0.44764    0.10923
 61 Cl   -0.10477    0.12123    0.16911
 62 Cl    0.23245    0.45576   -0.21190
 63 Cl   -0.16402    0.33761   -0.51569
 64 Cl    0.12569   -0.25897   -0.55816
 65 Cl   -0.25322    0.36879    0.49413
 66 Cl   -0.25701    0.01593   -0.09195
 67 Cl    0.11551    0.14242   -0.13447
 68 Cl   -0.25202    0.04485    0.09423
 69 Cl    0.25476   -0.05995    0.02731

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.821045    1.735247   10.082274    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.597352    0.536867   11.911526    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.192846    0.504373   11.816159    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.888851    1.841484   13.702756    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.567500    0.526063   15.545759    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.196818    0.514693   15.525031    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.901393    1.831825   17.310292    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.613701    0.696914   19.067610    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.186060    0.508463   19.360781    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.605916    3.180016   11.864830    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.561139    3.142970   15.529162    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.615014    3.213915   19.098156    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.143882    1.894271   10.130917    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.767021    0.553693   11.855230    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115222    1.832707   13.674456    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801998    0.522420   15.539347    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.080540    1.871827   17.378809    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.775688    0.313933   19.204175    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.550782    1.809881    9.878377    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.542188    4.538956   10.159072    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.180009    3.118656   11.816761    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.781241    3.101126   11.867186    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.481558    1.819283   13.675219    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.477320    4.443258   13.677703    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.209138    3.144906   15.562597    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.793783    3.143958   15.501650    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.545963    1.821495   17.414506    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.522245    4.475932   17.437536    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.143597    3.074791   19.062437    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.864050    3.110858   19.441199    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.812111    4.429486    9.874200    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.899872    7.232051   10.139575    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.595325    5.726326   11.867531    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.152116    5.756385   11.847871    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.890578    4.441535   13.742159    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.869192    7.062882   13.705125    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.556157    5.753344   15.574809    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.200012    5.758236   15.565956    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.907667    4.479395   17.361289    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.898030    7.059025   17.359028    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.540388    5.666643   18.987645    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.137663    5.829343   19.390423    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.070520    4.353477   10.133535    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.072406    6.857127   10.113125    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.782470    5.766413   11.924251    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120888    4.441772   13.706651    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.121864    7.052491   13.696756    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806454    5.740563   15.537508    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.058129    4.398818   17.383168    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.065895    7.063247   17.369505    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.858646    5.824269   19.244776    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.475538    7.065748    9.880130    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.491252    7.069064   13.716964    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.526956    7.047586   17.423069    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.196083    4.047892   21.019797    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.490215    3.566319    8.213415    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.146172    6.089001    8.282941    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.562207    2.957568   21.333877    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.183166    7.576492   22.656047    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.062826    1.598357    7.911452    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.141903    4.739233    7.958259    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.592159    1.501703   21.032278    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.619822    6.063309   21.178000    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.312372    0.013358    6.489870    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.081585    6.175089    6.376079    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.677365    1.491855   22.436061    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.935455    4.794163   21.221840    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.787521    2.721137    8.122994    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.248907    0.192419    8.257023    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.367965    7.442150   20.967526    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:58:45 -4666.284432  -1.83
iter:   2 19:59:43 -4670.980071  -2.18  -2.05
iter:   3 20:00:41 -4664.841757  -2.71  -1.80
iter:   4 20:01:39 -4664.512402  -3.78  -2.32
iter:   5 20:02:37 -4664.389425  -3.69  -2.51
iter:   6 20:03:35 -4664.398207c -4.09  -2.70
iter:   7 20:04:33 -4664.414403c -3.58  -2.73
iter:   8 20:05:30 -4664.400121c -4.48  -2.62
iter:   9 20:06:28 -4664.326633c -4.37  -2.69
iter:  10 20:07:25 -4664.332071c -5.17  -3.06
iter:  11 20:08:23 -4664.329984c -5.08  -2.98
iter:  12 20:09:20 -4664.329539c -4.80  -3.07
iter:  13 20:10:35 -4664.323202c -5.80  -3.11
iter:  14 20:11:35 -4664.318859c -5.41  -3.30
iter:  15 20:12:32 -4664.320112c -6.38  -3.79
iter:  16 20:13:30 -4664.319977c -6.08  -3.75
iter:  17 20:14:45 -4664.319534c -6.85  -3.66
iter:  18 20:15:56 -4664.319193c -6.52  -3.83
iter:  19 20:16:54 -4664.319281c -6.86  -4.20c
iter:  20 20:17:52 -4664.319269c -7.63c -4.28c

Converged after 20 iterations.

Dipole moment: (-12.779472, -14.749478, 0.090325) |e|*Ang

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

Kinetic:       +575.637050
Potential:     -590.001565
External:        +0.000000
XC:            -4648.992393
Entropy (-ST):   -0.826377
Local:           -0.549172
--------------------------
Free energy:   -4664.732457
Extrapolated:  -4664.319269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.34735    1.83373
  0   352     -0.27510    1.68529
  0   353     -0.13496    1.13745
  0   354     -0.08723    0.90002

  1   351     -0.17092    1.30780
  1   352     -0.11155    1.02128
  1   353     -0.05485    0.74363
  1   354     -0.03948    0.67336


Fermi level: -0.10730

No gap

Forces in eV/Ang:
  0 Cu    0.20162    0.07736    0.07588
  1 Cu    0.02372   -0.08531    0.02345
  2 Cu   -0.05536    0.02865    0.04216
  3 Cu    0.03523   -0.02182    0.08318
  4 Cu    0.01026   -0.00414   -0.04973
  5 Cu    0.00519    0.01604   -0.06414
  6 Cu    0.07947   -0.04463   -0.05992
  7 Cu   -0.11233   -0.14060    0.18024
  8 Cu   -0.00662    0.13515   -0.15490
  9 Cu    0.04870   -0.07116    0.21497
 10 Cu    0.01325   -0.00968   -0.01304
 11 Cu   -0.09849   -0.38377    0.50713
 12 Cu   -0.04997   -0.32394   -0.36329
 13 Cu    0.00264   -0.19966    0.09049
 14 Cu   -0.00564   -0.00788    0.19717
 15 Cu   -0.00387    0.01722   -0.04093
 16 Cu   -0.03577   -0.13443   -0.07070
 17 Cu    0.11527    0.05468   -0.10535
 18 Cu   -0.06395    0.15189    0.03676
 19 Cu   -0.18497   -0.02093    0.05201
 20 Cu   -0.02301    0.02687    0.05728
 21 Cu   -0.05365    0.06629    0.25007
 22 Cu   -0.03467    0.01117    0.12628
 23 Cu   -0.02376   -0.00116    0.08907
 24 Cu    0.07768   -0.03445   -0.06560
 25 Cu   -0.05945   -0.06884    0.05574
 26 Cu   -0.09702   -0.01181    0.02254
 27 Cu   -0.02303   -0.08569   -0.02004
 28 Cu    0.21407   -0.03367    0.05355
 29 Cu   -0.01008    0.23048   -0.20665
 30 Cu    0.06122   -0.05310   -0.01864
 31 Cu   -0.10424   -0.12656   -0.08051
 32 Cu   -0.01673    0.05791    0.08907
 33 Cu    0.08692    0.00943    0.03172
 34 Cu    0.02158    0.06304   -0.07579
 35 Cu    0.02418   -0.00259    0.04316
 36 Cu    0.01609    0.01077   -0.14531
 37 Cu    0.06680    0.03947   -0.12236
 38 Cu    0.16749   -0.08282   -0.35849
 39 Cu    0.07559    0.17100   -0.02960
 40 Cu    0.08451    0.39459    0.63176
 41 Cu   -0.01739   -0.38079   -0.25934
 42 Cu    0.06990    0.34027   -0.25347
 43 Cu    0.08674    0.20812   -0.22816
 44 Cu   -0.03127   -0.03997    0.03199
 45 Cu   -0.02754    0.00653    0.01464
 46 Cu   -0.01596    0.03610    0.05598
 47 Cu   -0.07492    0.04005   -0.09512
 48 Cu   -0.14173   -0.02035   -0.27184
 49 Cu    0.00049    0.08662   -0.12743
 50 Cu   -0.14052   -0.14185   -0.01295
 51 Cu    0.00804   -0.03298    0.13964
 52 Cu   -0.01264   -0.01024    0.09049
 53 Cu   -0.10403    0.05083   -0.01855
 54 Cl    0.25188    0.44721    0.01202
 55 Cl   -0.09456   -0.19472   -0.19933
 56 Cl    0.28169   -0.10754    0.04764
 57 Cl   -0.50243   -0.36746   -0.23057
 58 Cl    0.34656   -0.62089    0.70449
 59 Cl   -0.49337   -0.45382    0.14264
 60 Cl    0.45199    0.38059    0.15616
 61 Cl   -0.16392    0.11278    0.13144
 62 Cl    0.37525    0.41490   -0.29210
 63 Cl    0.20605   -0.23822   -0.47276
 64 Cl   -0.25715    0.33800   -0.45177
 65 Cl   -0.24366    0.27815    0.46073
 66 Cl   -0.41458   -0.00907   -0.02883
 67 Cl    0.27315    0.18017   -0.10524
 68 Cl   -0.31467    0.06228    0.03171
 69 Cl    0.33604    0.02583    0.14372

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.818601    1.726417   10.081662    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.603060    0.543344   11.922538    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.185308    0.499286   11.821533    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.889778    1.851760   13.709466    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.565383    0.527465   15.547709    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.198724    0.513406   15.517257    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.908650    1.831754   17.299639    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.610284    0.713965   19.047178    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.185763    0.500910   19.395967    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.610327    3.182335   11.867515    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.559502    3.146077   15.533850    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.619202    3.217468   19.108303    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.148846    1.891458   10.123920    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.767600    0.560161   11.863102    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113387    1.840605   13.679314    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801192    0.521336   15.538891    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.079439    1.879463   17.373770    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.778299    0.290806   19.179192    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.563937    1.823833    9.885981    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.542627    4.556048   10.162526    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.179478    3.120150   11.809647    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.776959    3.103708   11.865870    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.480300    1.826022   13.677520    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.473922    4.437642   13.675204    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.211555    3.149167   15.574982    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.792358    3.146666   15.503953    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.545096    1.808299   17.412902    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.524390    4.476796   17.448445    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.142409    3.068295   19.056275    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.874731    3.116292   19.429712    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.797198    4.421652    9.886233    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.896469    7.240433   10.156674    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.594811    5.717951   11.877086    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.155105    5.766091   11.853730    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.891895    4.438045   13.747887    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.867482    7.063218   13.712241    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.554470    5.746268   15.577917    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.200063    5.752807   15.572461    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.917306    4.479003   17.357786    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.898679    7.055902   17.353562    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.539171    5.660517   18.981884    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.124205    5.804381   19.391025    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.068057    4.345260   10.116249    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.075077    6.844696   10.139524    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.775476    5.761244   11.935378    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120865    4.436552   13.708879    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.124339    7.048396   13.699335    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805949    5.730739   15.536144    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.044557    4.393662   17.382084    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.057364    7.054546   17.363596    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.859543    5.833022   19.254285    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.473223    7.072213    9.846456    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.488138    7.067944   13.729939    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.533277    7.050741   17.423350    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.184004    4.033668   21.016525    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.513653    3.582141    8.206468    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.198720    6.090661    8.306895    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.570852    2.924014   21.352004    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.222789    7.627959   22.826186    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.081324    1.580619    7.895469    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.131128    4.783319    7.944432    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.541336    1.495295   21.001578    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.597212    6.090963   21.181309    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.264883    0.001322    6.309996    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.130866    6.171340    6.182282    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.629211    1.502744   22.593701    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.957790    4.802068   21.215239    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.775166    2.711417    8.119961    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.195485    0.187242    8.293042    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.431295    7.427048   20.926672    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:19:16 -4666.285066  -1.86
iter:   2 20:20:06 -4669.726501  -2.29  -2.10
iter:   3 20:20:55 -4664.994775  -2.84  -1.86
iter:   4 20:21:50 -4664.800700  -3.97  -2.39
iter:   5 20:22:49 -4664.706498c -3.73  -2.54
iter:   6 20:23:47 -4664.720694c -4.06  -2.70
iter:   7 20:24:46 -4664.733713c -3.65  -2.70
iter:   8 20:25:44 -4664.703253c -4.45  -2.62
iter:   9 20:26:42 -4664.653222c -4.41  -2.74
iter:  10 20:27:40 -4664.654485c -5.33  -3.00
iter:  11 20:28:38 -4664.645752c -4.89  -2.99
iter:  12 20:29:36 -4664.646122c -5.09  -3.25
iter:  13 20:30:34 -4664.643381c -5.73  -3.25
iter:  14 20:31:32 -4664.642807c -5.44  -3.49
iter:  15 20:32:30 -4664.641966c -6.48  -3.54
iter:  16 20:33:27 -4664.641612c -6.30  -3.89
iter:  17 20:34:26 -4664.641483c -6.61  -3.97
iter:  18 20:35:25 -4664.641393c -6.99  -4.17c
iter:  19 20:36:24 -4664.641611c -6.87  -4.25c
iter:  20 20:37:22 -4664.641575c -7.87c -4.43c

Converged after 20 iterations.

Dipole moment: (-14.420265, -14.078341, 0.105910) |e|*Ang

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

Kinetic:       +571.472998
Potential:     -587.159368
External:        +0.000000
XC:            -4648.006442
Entropy (-ST):   -0.823920
Local:           -0.536803
--------------------------
Free energy:   -4665.053535
Extrapolated:  -4664.641575

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.37458    1.82873
  0   352     -0.30000    1.67025
  0   353     -0.17123    1.16577
  0   354     -0.12080    0.91536

  1   351     -0.19916    1.29770
  1   352     -0.14331    1.02772
  1   353     -0.09590    0.79369
  1   354     -0.08303    0.73294


Fermi level: -0.13777

No gap

Forces in eV/Ang:
  0 Cu    0.22777    0.13530    0.06412
  1 Cu    0.00007   -0.09774    0.01483
  2 Cu   -0.02985    0.04444    0.04907
  3 Cu    0.03819   -0.05798    0.07920
  4 Cu    0.01682   -0.00676   -0.05024
  5 Cu    0.00250    0.01277   -0.04015
  6 Cu    0.06237   -0.04625   -0.02764
  7 Cu   -0.12344   -0.20967    0.22747
  8 Cu   -0.00517    0.17376   -0.18323
  9 Cu   -0.00785   -0.10032    0.17922
 10 Cu    0.02070   -0.01782   -0.01739
 11 Cu   -0.09611   -0.37553    0.51455
 12 Cu   -0.05937   -0.30777   -0.36800
 13 Cu   -0.00839   -0.21014    0.09497
 14 Cu    0.00183   -0.03900    0.19048
 15 Cu   -0.00412    0.01519   -0.03713
 16 Cu   -0.03785   -0.16242   -0.07330
 17 Cu    0.12285    0.16380    0.00601
 18 Cu   -0.09189    0.14698   -0.00240
 19 Cu   -0.21075   -0.10315   -0.02659
 20 Cu   -0.02419    0.02220    0.07706
 21 Cu   -0.00045    0.06898    0.21623
 22 Cu   -0.04172   -0.02129    0.11800
 23 Cu   -0.03121    0.01499    0.11517
 24 Cu    0.09971   -0.05494   -0.11751
 25 Cu   -0.07847   -0.09938    0.04966
 26 Cu   -0.10403    0.01188    0.03038
 27 Cu   -0.03254   -0.08588   -0.04636
 28 Cu    0.22903   -0.05231    0.06887
 29 Cu   -0.02691    0.21290   -0.15514
 30 Cu    0.10523   -0.03094   -0.08304
 31 Cu   -0.11300   -0.17235   -0.10146
 32 Cu   -0.00867    0.07367    0.08474
 33 Cu    0.07246   -0.00476    0.03334
 34 Cu    0.02822    0.09039   -0.08430
 35 Cu    0.03264   -0.00313    0.02693
 36 Cu    0.01668    0.03305   -0.14880
 37 Cu    0.08784    0.07260   -0.15068
 38 Cu    0.08697   -0.09837   -0.30004
 39 Cu    0.09645    0.16316   -0.03744
 40 Cu    0.07494    0.37531    0.66518
 41 Cu   -0.02301   -0.37369   -0.31546
 42 Cu    0.06471    0.33791   -0.23806
 43 Cu    0.09941    0.23842   -0.25150
 44 Cu   -0.00703   -0.02204    0.02848
 45 Cu   -0.03189    0.02090    0.01423
 46 Cu   -0.03123    0.05077    0.04506
 47 Cu   -0.09119    0.07633   -0.09989
 48 Cu   -0.04920    0.01319   -0.21991
 49 Cu    0.00742    0.09094   -0.13712
 50 Cu   -0.14352   -0.15667   -0.08497
 51 Cu    0.01510   -0.05114    0.15239
 52 Cu   -0.00538   -0.00643    0.05637
 53 Cu   -0.13447    0.03819   -0.01680
 54 Cl    0.33238    0.42888    0.02150
 55 Cl   -0.21544   -0.23496   -0.13062
 56 Cl    0.33863   -0.07490    0.02666
 57 Cl   -0.61097   -0.31233   -0.30434
 58 Cl    0.31503   -0.54287    0.66305
 59 Cl   -0.60299   -0.44012    0.18718
 60 Cl    0.54361    0.32464    0.20572
 61 Cl   -0.22932    0.10678    0.09856
 62 Cl    0.53453    0.39355   -0.36191
 63 Cl    0.58064   -0.73551   -0.41427
 64 Cl   -0.63939    0.83589   -0.33716
 65 Cl   -0.19625    0.14768    0.39566
 66 Cl   -0.56359   -0.07902    0.05297
 67 Cl    0.40663    0.23692   -0.08064
 68 Cl   -0.36723    0.09163   -0.02989
 69 Cl    0.42372    0.11815    0.25782

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.816158    1.717587   10.081049    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.608768    0.549821   11.933549    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.177769    0.494199   11.826907    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890705    1.862036   13.716176    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.563266    0.528867   15.549658    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.200629    0.512119   15.509483    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.915908    1.831683   17.288986    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.606868    0.731017   19.026747    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.185467    0.493356   19.431152    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.614738    3.184654   11.870199    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.557865    3.149185   15.538537    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.623390    3.221022   19.118451    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.153810    1.888645   10.116923    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.768179    0.566629   11.870974    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111552    1.848503   13.684172    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.800387    0.520253   15.538435    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.078338    1.887099   17.368730    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.780910    0.267679   19.154209    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.577093    1.837785    9.893585    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.543066    4.573139   10.165980    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.178948    3.121643   11.802532    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.772676    3.106291   11.864554    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.479042    1.832760   13.679821    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.470524    4.432026   13.672706    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.213972    3.153429   15.587366    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.790933    3.149374   15.506256    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.544229    1.795102   17.411298    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.526534    4.477661   17.459355    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.141220    3.061800   19.050113    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.885411    3.121727   19.418225    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.782286    4.413818    9.898266    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.893067    7.248816   10.173772    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.594298    5.709576   11.886641    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.158094    5.775797   11.859588    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.893212    4.434556   13.753615    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.865772    7.063554   13.719358    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.552782    5.739191   15.581025    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.200113    5.747378   15.578966    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.926945    4.478611   17.354282    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.899327    7.052780   17.348097    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.537953    5.654391   18.976123    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.110747    5.779419   19.391628    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.065595    4.337042   10.098963    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.077748    6.832266   10.165923    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.768483    5.756074   11.946505    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120842    4.431332   13.711106    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.126815    7.044301   13.701914    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805445    5.720915   15.534780    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.030984    4.388505   17.380999    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.048832    7.045845   17.357686    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.860439    5.841775   19.263793    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.470909    7.078678    9.812782    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.485023    7.066824   13.742914    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.539598    7.053897   17.423630    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.171925    4.019443   21.013254    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.537090    3.597962    8.199521    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.251268    6.092321    8.330850    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.579497    2.890460   21.370132    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.262412    7.679426   22.996325    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.099821    1.562881    7.879487    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.120352    4.827406    7.930605    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.490514    1.488887   20.970878    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.574602    6.118618   21.184619    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.217395   -0.010713    6.130123    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.180147    6.167591    5.988485    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.581057    1.513632   22.751342    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.980124    4.809972   21.208637    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.762810    2.701697    8.116928    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.142063    0.182066    8.329062    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.494626    7.411946   20.885818    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:39:07 -4666.685994  -1.88
iter:   2 20:40:05 -4670.386732  -2.24  -2.08
iter:   3 20:41:03 -4665.231485  -2.79  -1.85
iter:   4 20:42:00 -4665.001793  -3.91  -2.36
iter:   5 20:42:59 -4664.895943c -3.67  -2.52
iter:   6 20:43:57 -4664.910558c -4.25  -2.70
iter:   7 20:44:54 -4664.942315c -3.65  -2.68
iter:   8 20:45:52 -4664.921615c -4.27  -2.58
iter:   9 20:46:50 -4664.842240c -4.30  -2.67
iter:  10 20:47:47 -4664.845268c -5.14  -3.04
iter:  11 20:48:46 -4664.846911c -5.18  -2.98
iter:  12 20:49:43 -4664.837680c -4.77  -3.01
iter:  13 20:50:41 -4664.833746c -5.62  -3.20
iter:  14 20:51:40 -4664.831737c -5.47  -3.35
iter:  15 20:52:38 -4664.831593c -6.81  -3.86
iter:  16 20:53:37 -4664.832132c -5.81  -3.92
iter:  17 20:54:36 -4664.831841c -6.75  -3.78
iter:  18 20:55:34 -4664.831913c -6.45  -4.02c
iter:  19 20:56:33 -4664.831671c -6.83  -4.08c
iter:  20 20:57:32 -4664.831753c -7.97c -4.41c

Converged after 20 iterations.

Dipole moment: (-15.492721, -14.358573, 0.118913) |e|*Ang

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

Kinetic:       +568.638448
Potential:     -585.333016
External:        +0.000000
XC:            -4647.189105
Entropy (-ST):   -0.821414
Local:           -0.537373
--------------------------
Free energy:   -4665.242460
Extrapolated:  -4664.831753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.39606    1.82438
  0   352     -0.31964    1.65739
  0   353     -0.20161    1.19555
  0   354     -0.15501    0.96512

  1   351     -0.22201    1.29140
  1   352     -0.17162    1.04809
  1   353     -0.13033    0.84301
  1   354     -0.11516    0.77001


Fermi level: -0.16199

No gap

Forces in eV/Ang:
  0 Cu    0.25405    0.19384    0.05849
  1 Cu   -0.02761   -0.10872    0.00532
  2 Cu   -0.00279    0.06151    0.05763
  3 Cu    0.04057   -0.09486    0.07455
  4 Cu    0.02321   -0.00883   -0.05221
  5 Cu    0.00054    0.01097   -0.01441
  6 Cu    0.04309   -0.04820    0.00282
  7 Cu   -0.13273   -0.28745    0.29332
  8 Cu   -0.00065    0.21720   -0.20597
  9 Cu   -0.06441   -0.13401    0.14688
 10 Cu    0.02866   -0.02554   -0.02352
 11 Cu   -0.09524   -0.36851    0.52456
 12 Cu   -0.06769   -0.29138   -0.37107
 13 Cu   -0.01907   -0.21953    0.09877
 14 Cu    0.00996   -0.07116    0.18391
 15 Cu   -0.00426    0.01437   -0.03471
 16 Cu   -0.04301   -0.19097   -0.07825
 17 Cu    0.12437    0.28724    0.12952
 18 Cu   -0.12324    0.13415   -0.04890
 19 Cu   -0.23476   -0.18445   -0.10169
 20 Cu   -0.02564    0.01753    0.09710
 21 Cu    0.05353    0.07318    0.18599
 22 Cu   -0.04832   -0.05352    0.11003
 23 Cu   -0.03898    0.03143    0.14247
 24 Cu    0.12443   -0.07537   -0.17510
 25 Cu   -0.09825   -0.13138    0.04185
 26 Cu   -0.10975    0.03858    0.03676
 27 Cu   -0.04405   -0.08383   -0.07376
 28 Cu    0.24474   -0.07147    0.07849
 29 Cu   -0.04940    0.18676   -0.09787
 30 Cu    0.15532   -0.00113   -0.15127
 31 Cu   -0.11728   -0.22492   -0.13206
 32 Cu    0.00341    0.08970    0.08215
 33 Cu    0.05644   -0.02144    0.03615
 34 Cu    0.03447    0.11926   -0.09304
 35 Cu    0.04176   -0.00497    0.01050
 36 Cu    0.01715    0.05587   -0.15334
 37 Cu    0.11038    0.10627   -0.18208
 38 Cu    0.00412   -0.11397   -0.23982
 39 Cu    0.12037    0.15129   -0.04894
 40 Cu    0.06180    0.35581    0.69363
 41 Cu   -0.02855   -0.35644   -0.36119
 42 Cu    0.05663    0.33957   -0.23446
 43 Cu    0.11160    0.27283   -0.28994
 44 Cu    0.01870   -0.00358    0.02927
 45 Cu   -0.03600    0.03602    0.01435
 46 Cu   -0.04660    0.06474    0.03446
 47 Cu   -0.10739    0.11329   -0.10502
 48 Cu    0.04673    0.05310   -0.16993
 49 Cu    0.01809    0.09307   -0.14815
 50 Cu   -0.14838   -0.17182   -0.17217
 51 Cu    0.02107   -0.06958    0.15647
 52 Cu    0.00134   -0.00452    0.01898
 53 Cu   -0.16787    0.02481   -0.01863
 54 Cl    0.39976    0.41410    0.05052
 55 Cl   -0.32598   -0.28817   -0.06566
 56 Cl    0.37220   -0.04434    0.00498
 57 Cl   -0.70855   -0.28036   -0.38083
 58 Cl    0.23686   -0.38726    0.59936
 59 Cl   -0.70866   -0.43427    0.22871
 60 Cl    0.62100    0.28027    0.24878
 61 Cl   -0.28525    0.10139    0.07022
 62 Cl    0.69427    0.38104   -0.42528
 63 Cl    0.92339   -1.11352   -0.35122
 64 Cl   -0.98110    1.19749   -0.22758
 65 Cl   -0.09970   -0.01989    0.33299
 66 Cl   -0.70500   -0.18864    0.14513
 67 Cl    0.53480    0.31074   -0.06314
 68 Cl   -0.40321    0.12842   -0.08166
 69 Cl    0.49964    0.21931    0.36418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.822281    1.717571   10.081428    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.611727    0.553458   11.944519    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.171249    0.490538   11.835700    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.893022    1.868885   13.726496    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.562127    0.530103   15.548486    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.202686    0.511086   15.500345    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.922694    1.831007   17.279897    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.598362    0.737329   19.015588    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.185422    0.493427   19.458033    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.612599    3.181011   11.875178    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.557499    3.151226   15.541604    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.625934    3.215004   19.135156    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.157576    1.881994   10.108597    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.768623    0.566986   11.882878    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.109896    1.853486   13.696335    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.799203    0.519415   15.535744    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.076873    1.889178   17.360963    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.787844    0.258697   19.136003    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.585610    1.857105    9.900326    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.535842    4.580555   10.160303    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.177662    3.123924   11.801107    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.774196    3.110728   11.867215    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.476344    1.837194   13.686461    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.465723    4.427468   13.675669    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.220482    3.155317   15.592464    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.786253    3.147438   15.509743    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.539974    1.782856   17.409418    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.526780    4.475792   17.465467    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.147537    3.053613   19.048680    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.894015    3.132464   19.402244    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.773592    4.405290    9.906662    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.885495    7.247910   10.188706    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.593615    5.703452   11.899659    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.161949    5.785363   11.868657    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.895899    4.435426   13.756339    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.865940    7.063888   13.727671    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.552067    5.734514   15.577651    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.203737    5.745948   15.578205    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.932356    4.474659   17.345818    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.903380    7.052733   17.340468    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.536778    5.652001   18.974565    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.095833    5.741034   19.376872    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.063867    4.336044   10.081886    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.084377    6.829486   10.185517    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.763833    5.751097   11.959449    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119374    4.427662   13.714671    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.127226    7.042505   13.706505    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.801249    5.715082   15.529156    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.024295    4.387057   17.377651    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.042209    7.038657   17.347257    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.856574    5.844603   19.265496    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.469474    7.082658    9.786061    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.481984    7.065608   13.756801    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.539791    7.058126   17.422432    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.162415    4.012443   21.014600    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.557268    3.608506    8.191696    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.319197    6.093878    8.347319    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.566900    2.846364   21.381848    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.307205    7.727051   23.182740    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.096142    1.527696    7.862844    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.127659    4.882258    7.919976    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.425571    1.483197   20.945028    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.574293    6.162870   21.187219    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.205892   -0.053929    5.938928    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.191564    6.194309    5.790607    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.534326    1.521143   22.920758    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.988688    4.815478   21.209538    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.762252    2.699100    8.111334    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.071836    0.183359    8.353868    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.577776    7.404198   20.864660    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:59:04 -4666.425669  -1.87
iter:   2 21:00:02 -4667.000806  -2.58  -2.21
iter:   3 21:01:00 -4665.410112  -3.36  -2.07
iter:   4 21:01:58 -4665.379683  -4.26  -2.57
iter:   5 21:02:57 -4665.361189c -3.57  -2.67
iter:   6 21:03:55 -4665.356607c -3.59  -2.71
iter:   7 21:04:53 -4665.322871c -4.20  -2.86
iter:   8 21:05:51 -4665.325986c -4.50  -3.10
iter:   9 21:06:49 -4665.324255c -5.87  -2.98
iter:  10 21:07:47 -4665.316658c -4.91  -2.99
iter:  11 21:08:45 -4665.319397c -4.81  -3.15
iter:  12 21:09:42 -4665.313200c -5.19  -3.31
iter:  13 21:10:40 -4665.312086c -5.99  -3.60
iter:  14 21:11:39 -4665.313090c -5.63  -3.70
iter:  15 21:12:38 -4665.313148c -6.76  -3.71
iter:  16 21:13:36 -4665.312646c -6.96  -3.85
iter:  17 21:14:52 -4665.312549c -7.15  -4.15c
iter:  18 21:16:02 -4665.312337c -6.70  -4.18c
iter:  19 21:17:12 -4665.312355c -7.69c -4.25c

Converged after 19 iterations.

Dipole moment: (-15.207687, -13.078225, 0.049831) |e|*Ang

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

Kinetic:       +564.671235
Potential:     -582.477771
External:        +0.000000
XC:            -4646.557467
Entropy (-ST):   -0.818307
Local:           -0.539198
--------------------------
Free energy:   -4665.721509
Extrapolated:  -4665.312355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.39329    1.80730
  0   352     -0.32073    1.63897
  0   353     -0.22277    1.26048
  0   354     -0.18027    1.05408

  1   351     -0.22288    1.26099
  1   352     -0.18806    1.09280
  1   353     -0.15644    0.93505
  1   354     -0.12221    0.76810


Fermi level: -0.16944

No gap

Forces in eV/Ang:
  0 Cu    0.23027    0.21559    0.04766
  1 Cu   -0.04271   -0.09956   -0.02408
  2 Cu    0.02006    0.07354    0.05019
  3 Cu    0.02494   -0.10914    0.04205
  4 Cu    0.03097   -0.00326   -0.03490
  5 Cu   -0.00854    0.00719    0.03926
  6 Cu    0.00912   -0.05273    0.05441
  7 Cu   -0.12280   -0.35775    0.36114
  8 Cu   -0.00163    0.20396   -0.19568
  9 Cu   -0.08789   -0.13679    0.10434
 10 Cu    0.03350   -0.02379   -0.02384
 11 Cu   -0.07239   -0.29535    0.47417
 12 Cu   -0.06740   -0.25835   -0.41578
 13 Cu   -0.02485   -0.18644    0.07429
 14 Cu    0.01381   -0.09232    0.14091
 15 Cu   -0.00446    0.00606   -0.01386
 16 Cu   -0.03469   -0.19298   -0.05349
 17 Cu    0.12030    0.31874    0.18263
 18 Cu   -0.13019    0.06975   -0.09545
 19 Cu   -0.21018   -0.19263   -0.05416
 20 Cu   -0.01944    0.01737    0.11173
 21 Cu    0.07127    0.06253    0.13825
 22 Cu   -0.03185   -0.07031    0.06373
 23 Cu   -0.02479    0.03856    0.13359
 24 Cu    0.10507   -0.08031   -0.19119
 25 Cu   -0.08201   -0.12465    0.04536
 26 Cu   -0.09396    0.05417    0.03659
 27 Cu   -0.04028   -0.06980   -0.10735
 28 Cu    0.21078   -0.06210    0.09176
 29 Cu   -0.06998    0.12335    0.00754
 30 Cu    0.17334    0.03995   -0.20258
 31 Cu   -0.10953   -0.25628   -0.17690
 32 Cu    0.00831    0.09056    0.04423
 33 Cu    0.05293   -0.05049    0.01105
 34 Cu    0.02006    0.10972   -0.09115
 35 Cu    0.04001   -0.00285   -0.01133
 36 Cu    0.01837    0.06934   -0.12884
 37 Cu    0.09508    0.10756   -0.16098
 38 Cu   -0.07321   -0.12321   -0.15422
 39 Cu    0.10681    0.11102   -0.03674
 40 Cu    0.04318    0.32071    0.71201
 41 Cu    0.01212   -0.13561   -0.20966
 42 Cu    0.04169    0.30857   -0.24222
 43 Cu    0.10861    0.29233   -0.33001
 44 Cu    0.02387    0.00534   -0.02981
 45 Cu   -0.03302    0.03779    0.02132
 46 Cu   -0.05285    0.06475    0.01596
 47 Cu   -0.09299    0.11971   -0.07210
 48 Cu    0.11885    0.07040   -0.12561
 49 Cu    0.03700    0.09216   -0.11397
 50 Cu   -0.13575   -0.18078   -0.17300
 51 Cu    0.02437   -0.06958    0.15623
 52 Cu    0.01134    0.00460   -0.04515
 53 Cu   -0.16970    0.00444   -0.01748
 54 Cl    0.35124    0.36615    0.05970
 55 Cl   -0.30816   -0.32163   -0.06153
 56 Cl    0.38992   -0.00523    0.03659
 57 Cl   -0.70072   -0.24701   -0.43760
 58 Cl    0.05201   -0.10733    0.48415
 59 Cl   -0.70818   -0.36424    0.37010
 60 Cl    0.62939    0.21053    0.32596
 61 Cl   -0.35037    0.15113    0.02843
 62 Cl    0.73910    0.29658   -0.50872
 63 Cl    0.84194   -0.92720   -0.28473
 64 Cl   -0.87176    0.98216   -0.17547
 65 Cl    0.08982   -0.24793    0.28902
 66 Cl   -0.69388   -0.22260    0.14268
 67 Cl    0.48226    0.32341   -0.03537
 68 Cl   -0.43154    0.14250   -0.03995
 69 Cl    0.52927    0.15271    0.22379

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.828404    1.717556   10.081807    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.614685    0.557095   11.955488    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.164728    0.486876   11.844494    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.895338    1.875733   13.736816    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.560988    0.531339   15.547314    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.204742    0.510053   15.491208    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.929481    1.830331   17.270807    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.589856    0.743641   19.004430    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.185376    0.493498   19.484914    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.610461    3.177369   11.880156    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.557134    3.153268   15.544671    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.628479    3.208986   19.151861    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.161342    1.875343   10.100271    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.769066    0.567344   11.894783    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108240    1.858470   13.708498    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.798020    0.518578   15.533053    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.075408    1.891256   17.353196    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.794777    0.249715   19.117797    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.594128    1.876425    9.907067    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.528617    4.587970   10.154625    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.176376    3.126206   11.799682    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.775716    3.115164   11.869876    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.473645    1.841627   13.693100    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.460922    4.422909   13.678633    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.226992    3.157205   15.597561    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.781573    3.145503   15.513230    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.535719    1.770609   17.407538    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.527025    4.473922   17.471580    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.153855    3.045425   19.047247    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.902619    3.143202   19.386264    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.764898    4.396761    9.915059    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.877924    7.247004   10.203639    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.592932    5.697327   11.912677    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.165804    5.794929   11.877726    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.898586    4.436295   13.759063    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.866108    7.064223   13.735983    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.551352    5.729836   15.574276    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.207361    5.744518   15.577444    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.937768    4.470707   17.337354    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.907433    7.052687   17.332839    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.535602    5.649612   18.973006    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.080920    5.702650   19.362117    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.062140    4.335045   10.064809    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.091007    6.826707   10.205111    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.759184    5.746119   11.972394    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117906    4.423992   13.718237    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.127637    7.040709   13.711096    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.797053    5.709249   15.523531    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.017606    4.385608   17.374302    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.035585    7.031470   17.336828    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.852709    5.847432   19.267198    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.468039    7.086637    9.759339    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.478944    7.064393   13.770689    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.539984    7.062355   17.421234    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.152906    4.005442   21.015946    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.577446    3.619050    8.183872    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.387127    6.095434    8.363788    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.554302    2.802268   21.393564    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.351998    7.774676   23.369156    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.092464    1.492511    7.846202    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.134966    4.937109    7.909347    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.360629    1.477507   20.919178    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.573983    6.207122   21.189820    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.194388   -0.097146    5.747733    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.202980    6.221026    5.592728    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.487595    1.528655   23.090174    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.997251    4.820984   21.210439    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.761693    2.696502    8.105741    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.001609    0.184651    8.378675    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.660926    7.396450   20.843501    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:18:44 -4666.729364  -1.86
iter:   2 21:19:42 -4666.923365  -2.62  -2.21
iter:   3 21:20:40 -4665.797450  -3.45  -2.13
iter:   4 21:21:51 -4665.764508  -4.32  -2.53
iter:   5 21:22:48 -4665.750987c -3.62  -2.64
iter:   6 21:23:46 -4665.731654c -3.47  -2.64
iter:   7 21:24:44 -4665.694667c -4.14  -2.85
iter:   8 21:25:41 -4665.696863c -4.56  -3.09
iter:   9 21:26:40 -4665.692535c -5.82  -2.96
iter:  10 21:27:38 -4665.686540c -5.05  -3.01
iter:  11 21:28:36 -4665.690402c -4.86  -3.25
iter:  12 21:29:34 -4665.683421c -5.05  -3.31
iter:  13 21:30:32 -4665.682653c -5.80  -3.57
iter:  14 21:31:30 -4665.684105c -5.92  -3.72
iter:  15 21:32:28 -4665.683621c -6.89  -3.75
iter:  16 21:33:26 -4665.683325c -6.73  -3.90
iter:  17 21:34:24 -4665.683256c -6.84  -4.21c
iter:  18 21:35:22 -4665.683310c -7.30  -4.28c
iter:  19 21:36:19 -4665.683305c -6.94  -4.34c
iter:  20 21:37:17 -4665.683312c -7.33  -4.28c
iter:  21 21:38:15 -4665.683256c -7.73c -4.79c

Converged after 21 iterations.

Dipole moment: (-14.135494, -13.057027, -0.006934) |e|*Ang

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

Kinetic:       +561.441817
Potential:     -580.126658
External:        +0.000000
XC:            -4646.052799
Entropy (-ST):   -0.814309
Local:           -0.538462
--------------------------
Free energy:   -4666.090411
Extrapolated:  -4665.683256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.39239    1.78943
  0   352     -0.32356    1.62049
  0   353     -0.24636    1.32728
  0   354     -0.20693    1.14166

  1   351     -0.22716    1.23905
  1   352     -0.21290    1.17080
  1   353     -0.18265    1.02122
  1   354     -0.12237    0.72695


Fermi level: -0.17840

No gap

Forces in eV/Ang:
  0 Cu    0.21008    0.22995    0.03587
  1 Cu   -0.05788   -0.08988   -0.04967
  2 Cu    0.04229    0.08466    0.04462
  3 Cu    0.00991   -0.12258    0.00886
  4 Cu    0.03994    0.00267   -0.02108
  5 Cu   -0.01678    0.00415    0.09143
  6 Cu   -0.02213   -0.05866    0.10115
  7 Cu   -0.10541   -0.43522    0.44191
  8 Cu    0.00110    0.19720   -0.18056
  9 Cu   -0.10913   -0.14237    0.06962
 10 Cu    0.03913   -0.02252   -0.02874
 11 Cu   -0.05078   -0.22888    0.43820
 12 Cu   -0.06198   -0.23651   -0.45939
 13 Cu   -0.03186   -0.15315    0.05493
 14 Cu    0.01654   -0.11392    0.09876
 15 Cu   -0.00641   -0.00161    0.00279
 16 Cu   -0.02977   -0.19620   -0.03330
 17 Cu    0.11234    0.36030    0.24934
 18 Cu   -0.14412    0.00726   -0.14841
 19 Cu   -0.19090   -0.19424   -0.01145
 20 Cu   -0.01328    0.01756    0.13085
 21 Cu    0.08757    0.05365    0.10087
 22 Cu   -0.01476   -0.08608    0.01754
 23 Cu   -0.01188    0.04528    0.12479
 24 Cu    0.08753   -0.08578   -0.21196
 25 Cu   -0.06764   -0.11753    0.04408
 26 Cu   -0.07961    0.06916    0.03333
 27 Cu   -0.03633   -0.05712   -0.14663
 28 Cu    0.18150   -0.06355    0.09952
 29 Cu   -0.09569    0.05940    0.11386
 30 Cu    0.19656    0.07923   -0.25553
 31 Cu   -0.09352   -0.29544   -0.23444
 32 Cu    0.01563    0.09174    0.01121
 33 Cu    0.05050   -0.07909   -0.01194
 34 Cu    0.00752    0.10009   -0.08981
 35 Cu    0.03899   -0.00115   -0.03156
 36 Cu    0.01932    0.08288   -0.11071
 37 Cu    0.08049    0.10786   -0.14405
 38 Cu   -0.14826   -0.13585   -0.08215
 39 Cu    0.09644    0.07030   -0.02974
 40 Cu    0.02043    0.29038    0.73090
 41 Cu    0.06282    0.06702   -0.07326
 42 Cu    0.02200    0.29042   -0.25781
 43 Cu    0.09762    0.31876   -0.38341
 44 Cu    0.02746    0.01529   -0.08376
 45 Cu   -0.03057    0.03867    0.02721
 46 Cu   -0.05921    0.06506   -0.00198
 47 Cu   -0.07928    0.12558   -0.04280
 48 Cu    0.18760    0.09191   -0.09075
 49 Cu    0.05498    0.09140   -0.08634
 50 Cu   -0.12468   -0.18865   -0.17660
 51 Cu    0.02684   -0.06605    0.14751
 52 Cu    0.02033    0.01291   -0.11115
 53 Cu   -0.17188   -0.01415   -0.02180
 54 Cl    0.29387    0.34368    0.07958
 55 Cl   -0.28896   -0.37629   -0.04852
 56 Cl    0.37500    0.03383    0.08268
 57 Cl   -0.68814   -0.23512   -0.48621
 58 Cl   -0.19203    0.21249    0.36447
 59 Cl   -0.70479   -0.32081    0.49048
 60 Cl    0.64799    0.15789    0.38148
 61 Cl   -0.39417    0.20389   -0.01649
 62 Cl    0.78894    0.21841   -0.58777
 63 Cl    0.63522   -0.63882   -0.21249
 64 Cl   -0.64314    0.67194   -0.13638
 65 Cl    0.33870   -0.50967    0.27456
 66 Cl   -0.66724   -0.27991    0.14076
 67 Cl    0.42574    0.35928   -0.00036
 68 Cl   -0.43297    0.15639    0.01958
 69 Cl    0.51712    0.10768    0.08294

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.834527    1.717540   10.082185    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.617644    0.560732   11.966458    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.158207    0.483215   11.853288    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.897654    1.882582   13.747136    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.559849    0.532576   15.546142    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.206799    0.509020   15.482071    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.936267    1.829655   17.261717    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.581351    0.749953   18.993271    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.185331    0.493569   19.511794    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.608322    3.173726   11.885135    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.556769    3.155309   15.547738    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.631024    3.202968   19.168566    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.165108    1.868693   10.091944    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.769510    0.567701   11.906687    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.106584    1.863453   13.720661    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.796837    0.517741   15.530362    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.073943    1.893335   17.345429    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.801710    0.240733   19.099591    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.602646    1.895745    9.913808    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.521393    4.595385   10.148947    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.175090    3.128487   11.798256    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.777236    3.119601   11.872537    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.470947    1.846060   13.699739    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.456122    4.418351   13.681597    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.233501    3.159093   15.602659    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.776892    3.143567   15.516718    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.531465    1.758362   17.405658    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.527271    4.472053   17.477692    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.160172    3.037238   19.045815    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.911223    3.153940   19.370283    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.756205    4.388233    9.923456    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.870353    7.246098   10.218572    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.592249    5.691202   11.925695    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.169659    5.804496   11.886795    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.901273    4.437164   13.761787    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.866275    7.064557   13.744295    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.550637    5.725158   15.570902    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.210985    5.743087   15.576682    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.943180    4.466755   17.328890    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.911487    7.052640   17.325210    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.534426    5.647222   18.971447    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.066006    5.664265   19.347361    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.060413    4.334046   10.047732    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.097636    6.823928   10.224705    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.754534    5.741141   11.985338    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116438    4.420322   13.721803    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.128048    7.038913   13.715687    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.792857    5.703415   15.517907    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.010917    4.384159   17.370953    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.028962    7.024282   17.326398    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.848844    5.850261   19.268900    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.466604    7.090617    9.732618    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.475904    7.063177   13.784577    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.540177    7.066583   17.420036    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.143397    3.998441   21.017292    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.597623    3.629595    8.176047    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.455056    6.096991    8.380257    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.541704    2.758172   21.405280    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.396792    7.822301   23.555571    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.088786    1.457325    7.829559    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.142273    4.991961    7.898718    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.295686    1.471817   20.893328    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.573674    6.251374   21.192420    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.182885   -0.140363    5.556538    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.214397    6.247744    5.394850    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.440863    1.536166   23.259590    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.005814    4.826490   21.211340    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.761134    2.693905    8.100148    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.931382    0.185944    8.403481    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.744077    7.388703   20.822343    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:39:47 -4667.082219  -1.85
iter:   2 21:40:45 -4667.283084  -2.59  -2.20
iter:   3 21:41:43 -4666.043039  -3.43  -2.12
iter:   4 21:42:45 -4666.012531  -4.34  -2.54
iter:   5 21:43:42 -4666.025247c -3.52  -2.65
iter:   6 21:44:40 -4665.993538c -3.46  -2.59
iter:   7 21:45:42 -4665.945972c -4.05  -2.84
iter:   8 21:46:57 -4665.941030c -4.55  -3.00
iter:   9 21:48:09 -4665.942295c -5.59  -3.03
iter:  10 21:49:15 -4665.935964c -5.17  -3.02
iter:  11 21:50:20 -4665.934746c -5.16  -3.15
iter:  12 21:51:25 -4665.935633c -5.04  -3.29
iter:  13 21:52:30 -4665.933430c -5.22  -3.40
iter:  14 21:53:36 -4665.933917c -5.49  -3.58
iter:  15 21:54:41 -4665.933132c -6.17  -3.64
iter:  16 21:55:46 -4665.934706c -5.76  -3.73
iter:  17 21:56:51 -4665.933481c -6.03  -3.78
iter:  18 21:57:56 -4665.933053c -6.69  -3.89
iter:  19 21:59:09 -4665.933126c -6.66  -4.11c
iter:  20 22:00:32 -4665.933174c -7.23  -4.22c
iter:  21 22:01:43 -4665.933447c -6.96  -4.27c
iter:  22 22:02:48 -4665.933030c -7.42c -4.46c

Converged after 22 iterations.

Dipole moment: (-12.750183, -14.300981, -0.049975) |e|*Ang

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

Kinetic:       +559.300658
Potential:     -578.605342
External:        +0.000000
XC:            -4645.679642
Entropy (-ST):   -0.809924
Local:           -0.543742
--------------------------
Free energy:   -4666.337992
Extrapolated:  -4665.933030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.39481    1.77117
  0   352     -0.32937    1.60184
  0   353     -0.27275    1.39094
  0   354     -0.23521    1.22149

  1   351     -0.24534    1.26905
  1   352     -0.23358    1.21369
  1   353     -0.20675    1.08270
  1   354     -0.12341    0.67808


Fermi level: -0.19017

No gap

Forces in eV/Ang:
  0 Cu    0.19043    0.24473    0.02478
  1 Cu   -0.07715   -0.07985   -0.07523
  2 Cu    0.06725    0.09634    0.04180
  3 Cu   -0.00583   -0.13617   -0.02576
  4 Cu    0.04823    0.00939   -0.00583
  5 Cu   -0.02459    0.00162    0.14574
  6 Cu   -0.05603   -0.06435    0.14831
  7 Cu   -0.07835   -0.51466    0.53056
  8 Cu    0.00961    0.19450   -0.16630
  9 Cu   -0.12911   -0.14811    0.03279
 10 Cu    0.04415   -0.02223   -0.03204
 11 Cu   -0.03005   -0.16598    0.41423
 12 Cu   -0.05624   -0.21342   -0.49962
 13 Cu   -0.03901   -0.12007    0.03365
 14 Cu    0.01926   -0.13719    0.05463
 15 Cu   -0.00768   -0.00934    0.02131
 16 Cu   -0.02800   -0.20014   -0.01341
 17 Cu    0.09850    0.40814    0.32962
 18 Cu   -0.15890   -0.05033   -0.20150
 19 Cu   -0.17262   -0.19739    0.02857
 20 Cu   -0.00697    0.01819    0.14651
 21 Cu    0.10378    0.04411    0.06212
 22 Cu    0.00333   -0.10290   -0.03085
 23 Cu    0.00142    0.05256    0.11470
 24 Cu    0.07019   -0.09170   -0.23267
 25 Cu   -0.05237   -0.11017    0.04434
 26 Cu   -0.06175    0.08535    0.03015
 27 Cu   -0.03236   -0.04362   -0.18567
 28 Cu    0.15389   -0.07258    0.10530
 29 Cu   -0.12449   -0.00241    0.21990
 30 Cu    0.21912    0.11367   -0.30547
 31 Cu   -0.07054   -0.33842   -0.29990
 32 Cu    0.02553    0.09397   -0.02442
 33 Cu    0.04458   -0.10905   -0.03382
 34 Cu   -0.00533    0.09108   -0.09031
 35 Cu    0.03760    0.00028   -0.05363
 36 Cu    0.02076    0.09766   -0.09172
 37 Cu    0.06452    0.10808   -0.12459
 38 Cu   -0.22480   -0.14779   -0.01601
 39 Cu    0.08764    0.02822   -0.02354
 40 Cu   -0.00537    0.26241    0.74797
 41 Cu    0.11723    0.25151    0.04610
 42 Cu    0.00032    0.27571   -0.27988
 43 Cu    0.08010    0.34690   -0.44694
 44 Cu    0.03405    0.02589   -0.13700
 45 Cu   -0.02783    0.04073    0.03123
 46 Cu   -0.06497    0.06435   -0.02229
 47 Cu   -0.06466    0.13123   -0.01207
 48 Cu    0.25664    0.11724   -0.06002
 49 Cu    0.07711    0.08996   -0.05914
 50 Cu   -0.11531   -0.19357   -0.18040
 51 Cu    0.02806   -0.06132    0.13734
 52 Cu    0.02917    0.02124   -0.18066
 53 Cu   -0.17678   -0.03263   -0.02689
 54 Cl    0.23701    0.34284    0.09184
 55 Cl   -0.26387   -0.44297   -0.03176
 56 Cl    0.35112    0.07239    0.12195
 57 Cl   -0.66319   -0.24024   -0.53979
 58 Cl   -0.45840    0.50695    0.21119
 59 Cl   -0.69948   -0.27895    0.59554
 60 Cl    0.66734    0.09703    0.43232
 61 Cl   -0.42636    0.25069   -0.06717
 62 Cl    0.82844    0.14168   -0.66289
 63 Cl    0.33962   -0.30140   -0.11949
 64 Cl   -0.33611    0.32274   -0.09516
 65 Cl    0.60294   -0.75329    0.24828
 66 Cl   -0.62931   -0.35027    0.13140
 67 Cl    0.36978    0.41114    0.03538
 68 Cl   -0.42595    0.16949    0.07456
 69 Cl    0.47925    0.08886   -0.04189

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.848128    1.730247   10.081247    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.616236    0.561445   11.973507    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.155110    0.482523   11.864845    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.899118    1.884435   13.756822    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.561008    0.534661   15.544144    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.207757    0.508083   15.479215    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.939485    1.826184   17.260893    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.569086    0.732517   19.004634    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.185894    0.500791   19.527721    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.599269    3.163083   11.890647    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.558433    3.156591   15.548939    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.633322    3.191424   19.198590    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.167625    1.856654   10.068506    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.768959    0.564005   11.919769    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.105357    1.862746   13.736237    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.795138    0.516170   15.528151    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.071874    1.887069   17.337995    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.813358    0.252393   19.089439    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.604135    1.912301    9.912831    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.507708    4.592102   10.143805    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.173899    3.132673   11.804703    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.784197    3.125420   11.877119    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.469505    1.846742   13.705094    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.452160    4.415581   13.689009    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.241660    3.157610   15.598042    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.771331    3.137878   15.523084    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.525065    1.748664   17.404197    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.526011    4.467943   17.474449    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.171792    3.029002   19.050316    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.913970    3.164553   19.359505    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.756900    4.383540    9.922661    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.859329    7.227472   10.220608    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.592423    5.688850   11.937651    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.175799    5.809851   11.895226    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.903087    4.441102   13.760367    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.868216    7.065176   13.751061    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.551280    5.724720   15.562356    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.216014    5.745565   15.570933    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.937752    4.456487   17.321100    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.918399    7.052522   17.316976    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.531922    5.650939   18.992138    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.057284    5.638272   19.336195    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.058227    4.343016   10.019938    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.108113    6.840448   10.224422    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.751480    5.737264   11.991308    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.113695    4.418104   13.727717    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.125581    7.039528   13.720082    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.786790    5.702367   15.511993    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.016712    4.388587   17.365651    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.026878    7.020416   17.314466    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.839897    5.843538   19.263414    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.466629    7.093358    9.714874    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.474124    7.062947   13.790514    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.532757    7.070158   17.416970    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.128116    4.004870   21.026359    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.620681    3.622254    8.164613    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.538027    6.099522    8.398870    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.505132    2.695376   21.394699    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.419765    7.884982   23.744101    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.056846    1.400508    7.834461    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.175310    5.057303    7.906762    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.209467    1.479704   20.869223    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.603922    6.310257   21.175269    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.178348   -0.172197    5.365229    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.219900    6.263122    5.198017    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.426942    1.520380   23.438283    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.001206    4.822296   21.215090    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.763438    2.705707    8.096629    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.840768    0.197663    8.430799    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.848288    7.377327   20.797901    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:04:42 -4667.412236  -1.79
iter:   2 22:05:47 -4669.534013  -2.51  -2.17
iter:   3 22:06:52 -4666.861811  -3.09  -1.97
iter:   4 22:07:57 -4666.635424  -3.87  -2.38
iter:   5 22:09:04 -4666.585113c -3.52  -2.51
iter:   6 22:10:08 -4666.579099c -3.61  -2.58
iter:   7 22:11:19 -4666.588322c -4.43  -2.61
iter:   8 22:12:37 -4666.514500c -4.15  -2.62
iter:   9 22:13:42 -4666.519057c -4.84  -2.95
iter:  10 22:14:46 -4666.498216c -4.59  -2.87
iter:  11 22:15:50 -4666.505284c -5.23  -3.06
iter:  12 22:16:55 -4666.493608c -4.71  -3.02
iter:  13 22:18:06 -4666.490707c -5.52  -3.47
iter:  14 22:19:16 -4666.493018c -5.48  -3.43
iter:  15 22:20:21 -4666.491115c -5.89  -3.48
iter:  16 22:21:27 -4666.490285c -5.70  -3.61
iter:  17 22:22:31 -4666.490186c -6.53  -3.83
iter:  18 22:23:35 -4666.490246c -6.60  -4.08c
iter:  19 22:24:54 -4666.490078c -6.46  -4.13c
iter:  20 22:26:06 -4666.490102c -7.09  -4.36c
iter:  21 22:27:12 -4666.490115c -7.45c -4.55c

Converged after 21 iterations.

Dipole moment: (-12.389644, -19.469139, -0.020332) |e|*Ang

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

Kinetic:       +559.089221
Potential:     -578.574530
External:        +0.000000
XC:            -4646.063875
Entropy (-ST):   -0.792936
Local:           -0.544463
--------------------------
Free energy:   -4666.886584
Extrapolated:  -4666.490115

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.36899    1.72889
  0   352     -0.31767    1.58481
  0   353     -0.29878    1.51921
  0   354     -0.26293    1.37656

  1   351     -0.27431    1.42432
  1   352     -0.23258    1.23952
  1   353     -0.19407    1.05167
  1   354     -0.09019    0.56370


Fermi level: -0.18372

No gap

Forces in eV/Ang:
  0 Cu    0.13482    0.20019    0.04469
  1 Cu   -0.09150   -0.06403   -0.13670
  2 Cu    0.07171    0.10394    0.01321
  3 Cu   -0.02213   -0.12903   -0.07206
  4 Cu    0.05372    0.01034    0.01030
  5 Cu   -0.03850   -0.00027    0.17748
  6 Cu   -0.10426   -0.06068    0.20594
  7 Cu   -0.07870   -0.39450    0.43762
  8 Cu    0.04289    0.14589   -0.16890
  9 Cu   -0.12775   -0.10833   -0.03756
 10 Cu    0.04070   -0.02808   -0.02791
 11 Cu   -0.00995   -0.09670    0.24653
 12 Cu   -0.04443   -0.15967   -0.40193
 13 Cu   -0.00629   -0.07977   -0.04428
 14 Cu    0.01457   -0.13234   -0.00789
 15 Cu   -0.00835   -0.01984    0.03996
 16 Cu    0.02288   -0.17268    0.06492
 17 Cu    0.07716    0.35526    0.33817
 18 Cu   -0.12642   -0.07354   -0.18748
 19 Cu   -0.12381   -0.19716    0.01280
 20 Cu   -0.00427    0.00907    0.14565
 21 Cu    0.10711    0.01553   -0.00974
 22 Cu    0.02626   -0.10103   -0.07177
 23 Cu    0.03587    0.05580    0.07161
 24 Cu    0.00076   -0.08643   -0.18602
 25 Cu   -0.00700   -0.07325    0.04621
 26 Cu   -0.03688    0.10303    0.01863
 27 Cu   -0.02607   -0.03017   -0.19543
 28 Cu    0.10254   -0.01200    0.13989
 29 Cu   -0.11469   -0.02745    0.27144
 30 Cu    0.18810    0.11405   -0.29641
 31 Cu   -0.06322   -0.25190   -0.24255
 32 Cu   -0.00671    0.08726   -0.10445
 33 Cu    0.02330   -0.12248   -0.05600
 34 Cu   -0.02722    0.05267   -0.08078
 35 Cu    0.02904    0.00261   -0.07532
 36 Cu    0.02631    0.09612   -0.05486
 37 Cu    0.01280    0.06922   -0.06938
 38 Cu   -0.25372   -0.11394    0.06989
 39 Cu    0.02511   -0.02583    0.02758
 40 Cu   -0.02236    0.19737    0.58895
 41 Cu    0.13790    0.33108    0.09681
 42 Cu   -0.02192    0.18605   -0.13895
 43 Cu    0.07514    0.24921   -0.36516
 44 Cu    0.06981    0.04475   -0.20832
 45 Cu   -0.02056    0.03604    0.02189
 46 Cu   -0.06307    0.04732   -0.04065
 47 Cu   -0.02949    0.11449    0.03290
 48 Cu    0.28341    0.10656   -0.00273
 49 Cu    0.09968    0.07091    0.02088
 50 Cu   -0.08684   -0.18271   -0.13418
 51 Cu    0.02348   -0.04234    0.15955
 52 Cu    0.04170    0.03399   -0.22852
 53 Cu   -0.13234   -0.05583   -0.02921
 54 Cl    0.07968    0.31667    0.05595
 55 Cl   -0.14904   -0.43104    0.04096
 56 Cl    0.35714    0.06270    0.07018
 57 Cl   -0.58966   -0.27146   -0.50842
 58 Cl   -0.27984    0.26373    0.15237
 59 Cl   -0.63530   -0.24135    0.60336
 60 Cl    0.65272    0.08095    0.37158
 61 Cl   -0.47456    0.24657   -0.07068
 62 Cl    0.78501    0.07131   -0.61611
 63 Cl    0.04676   -0.00743   -0.02350
 64 Cl   -0.03121    0.01208   -0.05271
 65 Cl    0.41044   -0.44454    0.19012
 66 Cl   -0.44881   -0.34057    0.07059
 67 Cl    0.19829    0.44932    0.06557
 68 Cl   -0.43503    0.15704    0.03654
 69 Cl    0.45526    0.06345    0.00533

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.861729    1.742953   10.080309    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.614829    0.562158   11.980557    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.152013    0.481832   11.876402    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.900582    1.886289   13.766507    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.562167    0.536747   15.542145    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.208716    0.507145   15.476360    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.942702    1.822714   17.260068    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.556822    0.715081   19.015997    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.186458    0.508014   19.543649    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.590216    3.152439   11.896159    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.560097    3.157872   15.550140    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.635620    3.179880   19.228614    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.170143    1.844614   10.045067    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.768407    0.560309   11.932851    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.104131    1.862040   13.751813    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.793439    0.514599   15.525939    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.069805    1.880804   17.330561    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.825006    0.264053   19.079288    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.605624    1.928857    9.911854    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.494023    4.588818   10.138663    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.172708    3.136859   11.811150    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.791158    3.131240   11.881700    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.468064    1.847424   13.710449    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.448199    4.412810   13.696421    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.249818    3.156127   15.593425    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.765769    3.132188   15.529451    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.518665    1.738965   17.402736    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.524750    4.463833   17.471206    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.183411    3.020766   19.054818    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.916717    3.175165   19.348726    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.757596    4.378848    9.921867    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.848304    7.208846   10.222644    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.592597    5.686499   11.949607    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.181940    5.815206   11.903658    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.904902    4.445039   13.758947    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.870157    7.065795   13.757827    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.551923    5.724282   15.553810    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.221043    5.748043   15.565184    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.932325    4.446220   17.313309    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.925312    7.052404   17.308741    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.529418    5.654656   19.012828    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.048563    5.612279   19.325029    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.056041    4.351986    9.992144    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.118589    6.856968   10.224139    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.748426    5.733387   11.997278    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110951    4.415887   13.733631    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.123114    7.040143   13.724476    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.780723    5.701319   15.506079    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.022506    4.393015   17.360349    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.024795    7.016550   17.302534    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.830950    5.836815   19.257928    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.466653    7.096100    9.697131    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.472345    7.062717   13.796450    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.525338    7.073733   17.413904    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.112836    4.011298   21.035426    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.643739    3.614913    8.153179    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.620998    6.102053    8.417482    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.468559    2.632580   21.384119    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.442739    7.947662   23.932630    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.024906    1.343692    7.839364    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.208347    5.122646    7.914807    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.123248    1.487591   20.845117    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.634170    6.369140   21.158117    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.173812   -0.204031    5.173919    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.225403    6.278500    5.001184    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.413020    1.504594   23.616975    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.996597    4.818102   21.218839    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.765741    2.717508    8.093110    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.750153    0.209381    8.458118    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.952498    7.365952   20.773460    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:28:58 -4668.015987  -1.76
iter:   2 22:30:03 -4670.510534  -2.40  -2.14
iter:   3 22:31:10 -4667.387690  -2.97  -1.93
iter:   4 22:32:15 -4667.078590  -3.72  -2.35
iter:   5 22:33:20 -4666.992262  -3.60  -2.50
iter:   6 22:34:26 -4666.954127c -3.61  -2.60
iter:   7 22:35:31 -4666.960182c -4.49  -2.69
iter:   8 22:36:40 -4666.924802c -4.12  -2.72
iter:   9 22:37:46 -4666.937602c -4.64  -3.00
iter:  10 22:38:52 -4666.931600c -4.40  -2.85
iter:  11 22:39:58 -4666.934837c -5.17  -2.94
iter:  12 22:41:14 -4666.917950c -5.02  -2.95
iter:  13 22:42:18 -4666.912860c -5.64  -3.27
iter:  14 22:43:25 -4666.911158c -5.57  -3.34
iter:  15 22:44:30 -4666.911558c -5.70  -3.62
iter:  16 22:45:37 -4666.910711c -5.75  -3.47
iter:  17 22:46:42 -4666.909101c -6.02  -3.73
iter:  18 22:47:47 -4666.909163c -6.93  -3.90
iter:  19 22:48:53 -4666.909188c -6.74  -4.10c
iter:  20 22:49:58 -4666.909526c -6.81  -4.18c
iter:  21 22:51:06 -4666.909186c -7.71c -4.51c

Converged after 21 iterations.

Dipole moment: (-12.058045, -24.508249, 0.003530) |e|*Ang

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

Kinetic:       +560.352815
Potential:     -579.663235
External:        +0.000000
XC:            -4646.653889
Entropy (-ST):   -0.771541
Local:           -0.559107
--------------------------
Free energy:   -4667.294957
Extrapolated:  -4666.909186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.35516    1.70360
  0   352     -0.33313    1.64357
  0   353     -0.30949    1.56898
  0   354     -0.28323    1.47363

  1   351     -0.31157    1.57599
  1   352     -0.22448    1.21745
  1   353     -0.17345    0.96587
  1   354     -0.06274    0.47175


Fermi level: -0.18028

No gap

Forces in eV/Ang:
  0 Cu    0.08181    0.15516    0.06784
  1 Cu   -0.10564   -0.05082   -0.19142
  2 Cu    0.07788    0.11165   -0.01340
  3 Cu   -0.03676   -0.12202   -0.11762
  4 Cu    0.05991    0.01042    0.02699
  5 Cu   -0.05286   -0.00181    0.20823
  6 Cu   -0.14819   -0.05579    0.25667
  7 Cu   -0.06647   -0.29847    0.38298
  8 Cu    0.09503    0.11558   -0.20675
  9 Cu   -0.11834   -0.07004   -0.10335
 10 Cu    0.03576   -0.03657   -0.02613
 11 Cu    0.01820   -0.02622    0.06762
 12 Cu   -0.02954   -0.10928   -0.30198
 13 Cu    0.02323   -0.04297   -0.11805
 14 Cu    0.00864   -0.12793   -0.06915
 15 Cu   -0.00939   -0.03046    0.05858
 16 Cu    0.06705   -0.14571    0.13803
 17 Cu    0.04566    0.31650    0.36433
 18 Cu   -0.09403   -0.09827   -0.17794
 19 Cu   -0.07772   -0.19335   -0.00382
 20 Cu   -0.00114    0.00113    0.14371
 21 Cu    0.10166   -0.01242   -0.07715
 22 Cu    0.04895   -0.09969   -0.11135
 23 Cu    0.07002    0.05952    0.02883
 24 Cu   -0.06926   -0.08164   -0.13887
 25 Cu    0.03801   -0.03650    0.04693
 26 Cu   -0.00976    0.12129    0.00538
 27 Cu   -0.02175   -0.01827   -0.20574
 28 Cu    0.05544    0.04101    0.17160
 29 Cu   -0.10497   -0.05337    0.31891
 30 Cu    0.15579    0.11554   -0.28647
 31 Cu   -0.04785   -0.18344   -0.21066
 32 Cu   -0.03437    0.08268   -0.18086
 33 Cu   -0.00080   -0.13699   -0.07819
 34 Cu   -0.04650    0.01443   -0.06994
 35 Cu    0.02134    0.00515   -0.09674
 36 Cu    0.03288    0.09571   -0.02037
 37 Cu   -0.03907    0.03038   -0.01473
 38 Cu   -0.27199   -0.08127    0.14864
 39 Cu   -0.03442   -0.07597    0.07535
 40 Cu   -0.04634    0.12925    0.42946
 41 Cu    0.15648    0.39658    0.13758
 42 Cu   -0.04822    0.10098   -0.00878
 43 Cu    0.06071    0.17106   -0.31313
 44 Cu    0.10342    0.06361   -0.27146
 45 Cu   -0.01384    0.03208    0.01326
 46 Cu   -0.06168    0.03065   -0.05867
 47 Cu    0.00460    0.09819    0.07778
 48 Cu    0.30220    0.09727    0.05011
 49 Cu    0.12107    0.05346    0.09559
 50 Cu   -0.06112   -0.16722   -0.09564
 51 Cu    0.01518   -0.02611    0.22007
 52 Cu    0.05423    0.04732   -0.27508
 53 Cu   -0.08944   -0.07841   -0.03127
 54 Cl   -0.06949    0.31681    0.01184
 55 Cl   -0.03600   -0.42928    0.11497
 56 Cl    0.31784    0.03773    0.01797
 57 Cl   -0.52645   -0.32023   -0.43713
 58 Cl   -0.01236   -0.02292    0.10183
 59 Cl   -0.58046   -0.22021    0.59017
 60 Cl    0.64823    0.08140    0.31394
 61 Cl   -0.48056    0.23867   -0.07666
 62 Cl    0.74742    0.02117   -0.55184
 63 Cl   -0.29963    0.31320    0.08193
 64 Cl    0.31751   -0.31394   -0.02289
 65 Cl    0.12399   -0.11242    0.07304
 66 Cl   -0.25641   -0.35028    0.00998
 67 Cl    0.02958    0.50523    0.08976
 68 Cl   -0.38669    0.15038   -0.00076
 69 Cl    0.36353    0.04563    0.06156

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.875329    1.755660   10.079371    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.613421    0.562872   11.987607    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.148917    0.481140   11.887959    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.902046    1.888142   13.776192    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.563326    0.538833   15.540147    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.209674    0.506208   15.473504    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.945919    1.819244   17.259243    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.544557    0.697645   19.027360    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.187021    0.515237   19.559576    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.581163    3.141796   11.901671    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.561761    3.159154   15.551341    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.637919    3.168335   19.258638    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.172660    1.832575   10.021629    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.767856    0.556613   11.945933    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.102904    1.861333   13.767389    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.791740    0.513029   15.523728    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.067736    1.874538   17.323127    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.836653    0.275712   19.069136    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.607114    1.945413    9.910877    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.480339    4.585535   10.133520    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.171518    3.141045   11.817597    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.798119    3.137060   11.886282    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.466622    1.848106   13.715804    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.444237    4.410040   13.703833    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.257976    3.154644   15.588809    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.760208    3.126498   15.535818    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.512265    1.729266   17.401274    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.523490    4.459723   17.467963    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.195031    3.012530   19.059319    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.919464    3.185778   19.337948    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.758291    4.374155    9.921073    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.837280    7.190220   10.224680    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.592771    5.684147   11.961562    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188080    5.820562   11.912089    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.906716    4.448977   13.757527    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.872097    7.066414   13.764593    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.552566    5.723844   15.545265    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.226072    5.750521   15.559435    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.926897    4.435952   17.305519    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.932225    7.052286   17.300507    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.526913    5.658373   19.033519    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.039841    5.586286   19.313863    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.053855    4.360955    9.964350    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.129066    6.873488   10.223857    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.745372    5.729510   12.003248    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.108207    4.413670   13.739544    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.120647    7.040758   13.728870    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.774657    5.700271   15.500165    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.028301    4.397443   17.355047    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.022711    7.012683   17.290602    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.822002    5.830093   19.252442    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.466678    7.098841    9.679387    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.470565    7.062487   13.802387    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.517918    7.077308   17.410838    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.097555    4.017726   21.044493    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.666797    3.607572    8.141745    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.703970    6.104584    8.436094    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.431987    2.569784   21.373538    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.465713    8.010343   24.121160    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.992966    1.286875    7.844266    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.241384    5.187988    7.922852    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.037028    1.495478   20.821012    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.664418    6.428022   21.140965    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.169275   -0.235865    4.982610    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.230906    6.293878    4.804351    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.399099    1.488809   23.795667    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.991989    4.813907   21.222589    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.768045    2.729310    8.089591    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.659539    0.221100    8.485436    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.056709    7.354576   20.749019    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:52:54 -4668.157129  -1.73
iter:   2 22:53:58 -4670.036170  -2.46  -2.17
iter:   3 22:55:04 -4667.586611  -3.09  -1.98
iter:   4 22:56:29 -4667.328805  -3.73  -2.38
iter:   5 22:57:39 -4667.239892c -3.56  -2.52
iter:   6 22:58:45 -4667.234795c -3.49  -2.65
iter:   7 22:59:50 -4667.224576c -4.61  -2.68
iter:   8 23:00:55 -4667.187264c -4.38  -2.74
iter:   9 23:02:00 -4667.201590c -4.34  -3.00
iter:  10 23:03:10 -4667.195316c -4.30  -2.86
iter:  11 23:04:14 -4667.195568c -5.48  -2.96
iter:  12 23:05:19 -4667.182705c -5.34  -3.00
iter:  13 23:06:34 -4667.175112c -4.95  -3.27
iter:  14 23:07:43 -4667.176958c -5.58  -3.51
iter:  15 23:08:49 -4667.176072c -6.78  -3.57
iter:  16 23:09:56 -4667.173484c -5.74  -3.68
iter:  17 23:10:55 -4667.176449c -5.72  -3.80
iter:  18 23:11:48 -4667.175185c -6.54  -3.77
iter:  19 23:12:41 -4667.174669c -6.87  -4.16c
iter:  20 23:13:39 -4667.174970c -6.95  -4.25c
iter:  21 23:14:49 -4667.175039c -7.45c -4.57c

Converged after 21 iterations.

Dipole moment: (-11.715031, -28.626219, 0.021981) |e|*Ang

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

Kinetic:       +563.271331
Potential:     -582.045804
External:        +0.000000
XC:            -4647.460951
Entropy (-ST):   -0.746681
Local:           -0.566275
--------------------------
Free energy:   -4667.548380
Extrapolated:  -4667.175039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.37842    1.76262
  0   352     -0.34163    1.67426
  0   353     -0.31038    1.57985
  0   354     -0.27954    1.46843

  1   351     -0.35292    1.70388
  1   352     -0.21229    1.17015
  1   353     -0.15429    0.88235
  1   354     -0.03976    0.40148


Fermi level: -0.17793

No gap

Forces in eV/Ang:
  0 Cu    0.02679    0.10810    0.10235
  1 Cu   -0.12022   -0.03827   -0.24300
  2 Cu    0.08466    0.11795   -0.03905
  3 Cu   -0.05161   -0.11470   -0.16837
  4 Cu    0.06786    0.01095    0.04612
  5 Cu   -0.06799   -0.00288    0.24108
  6 Cu   -0.19038   -0.04763    0.30104
  7 Cu   -0.03737   -0.22648    0.35840
  8 Cu    0.17802    0.11200   -0.32814
  9 Cu   -0.10370   -0.03369   -0.16556
 10 Cu    0.03019   -0.04471   -0.02443
 11 Cu    0.05256    0.05027   -0.12465
 12 Cu   -0.01242   -0.06071   -0.19376
 13 Cu    0.05149   -0.00639   -0.19081
 14 Cu    0.00251   -0.12128   -0.13677
 15 Cu   -0.01152   -0.04242    0.07828
 16 Cu    0.10878   -0.11672    0.20814
 17 Cu    0.00287    0.28848    0.39968
 18 Cu   -0.05947   -0.12777   -0.16699
 19 Cu   -0.03015   -0.18466   -0.01358
 20 Cu    0.00274   -0.00742    0.14112
 21 Cu    0.09016   -0.04052   -0.14114
 22 Cu    0.07244   -0.09850   -0.15581
 23 Cu    0.10599    0.06365   -0.01884
 24 Cu   -0.14433   -0.07711   -0.08964
 25 Cu    0.08583    0.00159    0.04653
 26 Cu    0.01807    0.13878   -0.00999
 27 Cu   -0.01876   -0.00596   -0.21765
 28 Cu    0.00971    0.08986    0.19364
 29 Cu   -0.09263   -0.08069    0.36091
 30 Cu    0.11953    0.11995   -0.27223
 31 Cu   -0.02245   -0.12704   -0.19824
 32 Cu   -0.06107    0.07861   -0.25645
 33 Cu   -0.02596   -0.15066   -0.10110
 34 Cu   -0.06554   -0.02538   -0.05908
 35 Cu    0.01393    0.00817   -0.12164
 36 Cu    0.03983    0.09344    0.01672
 37 Cu   -0.09368   -0.00996    0.04226
 38 Cu   -0.28381   -0.04837    0.22155
 39 Cu   -0.09411   -0.12502    0.12303
 40 Cu   -0.07674    0.05879    0.26657
 41 Cu    0.17209    0.45561    0.16893
 42 Cu   -0.07782    0.01880    0.11640
 43 Cu    0.03428    0.11018   -0.28261
 44 Cu    0.13690    0.08212   -0.33023
 45 Cu   -0.00695    0.02699    0.00039
 46 Cu   -0.06099    0.01331   -0.08106
 47 Cu    0.04119    0.08241    0.12513
 48 Cu    0.31697    0.09010    0.10011
 49 Cu    0.14199    0.03536    0.16814
 50 Cu   -0.03446   -0.14982   -0.07311
 51 Cu   -0.00132   -0.01519    0.35983
 52 Cu    0.06781    0.06188   -0.32826
 53 Cu   -0.04524   -0.10029   -0.03270
 54 Cl   -0.21369    0.34245   -0.02178
 55 Cl    0.07471   -0.43678    0.17490
 56 Cl    0.19087   -0.01824   -0.05339
 57 Cl   -0.48564   -0.37764   -0.32837
 58 Cl    0.30940   -0.30786    0.11331
 59 Cl   -0.53164   -0.20997    0.55684
 60 Cl    0.65009    0.09436    0.25643
 61 Cl   -0.40264    0.24571   -0.06436
 62 Cl    0.72303   -0.00812   -0.46928
 63 Cl   -0.69188    0.64959    0.15138
 64 Cl    0.70916   -0.65512   -0.04706
 65 Cl   -0.21772    0.21386   -0.02943
 66 Cl   -0.06170   -0.38478   -0.03575
 67 Cl   -0.13727    0.57937    0.09560
 68 Cl   -0.23194    0.16627   -0.05876
 69 Cl    0.14768    0.00210    0.15024

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.903363    1.796508   10.081665    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.598161    0.557200   11.976624    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.152573    0.491326   11.906720    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.900283    1.880472   13.778380    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.571956    0.542420   15.538846    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.204763    0.505815   15.487995    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.934096    1.809384   17.284171    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.518180    0.644759   19.082980    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.204018    0.539126   19.532856    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.556237    3.118692   11.901612    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.568224    3.157053   15.549553    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.642225    3.149800   19.288218    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.173500    1.804796    9.975593    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.774517    0.543882   11.950715    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.100713    1.850146   13.785727    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.788355    0.507316   15.525432    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.076316    1.849290   17.326823    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.858302    0.343238   19.092872    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.599667    1.964694    9.906598    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.452867    4.548745   10.109835    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.171512    3.148318   11.844460    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.817335    3.142614   11.885816    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.471691    1.842464   13.716715    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.449193    4.411587   13.716850    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.256641    3.145757   15.570868    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.759840    3.117844   15.551720    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.500425    1.728698   17.393740    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.516393    4.449823   17.439323    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.218012    3.020471   19.098440    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.912254    3.199606   19.323395    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.774452    4.373999    9.914754    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.815618    7.140414   10.204898    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.585517    5.693610   11.960083    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.197881    5.816164   11.919478    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.903540    4.453741   13.746486    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.878025    7.068870   13.765156    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.559144    5.731904   15.527101    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.225235    5.753657   15.548928    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.895834    4.416463   17.308575    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.935277    7.045620   17.297482    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.518874    5.671827   19.084766    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.043381    5.567910   19.291529    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.047966    4.381992    9.934836    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.151901    6.920076   10.195004    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.754984    5.732303   11.983483    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.102517    4.413554   13.749045    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.110537    7.044403   13.730633    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.768253    5.707705   15.499575    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.067630    4.415827   17.349534    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.035109    7.011526   17.282649    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.801191    5.800134   19.225592    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.468192    7.101249    9.706059    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.474424    7.067076   13.785434    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499064    7.075758   17.398610    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.018142    4.083587   21.068217    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.740063    3.541060    8.128104    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.825810    6.083446    8.440442    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.327330    2.408841   21.326432    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.512059    8.031266   24.314587    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.886719    1.138708    7.894802    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.352912    5.324555    7.964917    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.893997    1.545672   20.793831    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.776424    6.557992   21.089989    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.155588   -0.230073    4.813312    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.240555    6.273910    4.625152    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.384660    1.489107   23.971911    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.000961    4.770039   21.231953    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.734708    2.807159    8.086916    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.514588    0.269837    8.490452    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.216098    7.329626   20.754961    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:16:13 -4669.010066  -1.39
iter:   2 23:17:06 -4669.231147  -2.39  -2.13
iter:   3 23:17:58 -4668.836429  -2.82  -2.18
iter:   4 23:18:51 -4668.233222  -3.32  -2.27
iter:   5 23:19:43 -4668.133291  -3.30  -2.47
iter:   6 23:20:36 -4668.064340c -3.61  -2.56
iter:   7 23:21:29 -4668.057769c -3.96  -2.80
iter:   8 23:22:22 -4668.049133c -3.71  -2.88
iter:   9 23:23:15 -4668.042842c -4.65  -3.07
iter:  10 23:24:08 -4668.038502c -5.23  -3.13
iter:  11 23:25:01 -4668.033518c -4.35  -3.21
iter:  12 23:25:58 -4668.032433c -5.39  -3.36
iter:  13 23:26:52 -4668.031984c -5.36  -3.46
iter:  14 23:27:46 -4668.030607c -5.87  -3.65
iter:  15 23:28:40 -4668.030832c -5.80  -3.74
iter:  16 23:29:34 -4668.030386c -6.65  -3.89
iter:  17 23:30:29 -4668.030575c -6.52  -3.95
iter:  18 23:31:23 -4668.030430c -6.41  -3.98
iter:  19 23:32:22 -4668.030311c -7.29  -4.15c
iter:  20 23:33:15 -4668.030485c -6.70  -4.16c
iter:  21 23:34:09 -4668.030356c -7.55c -4.58c

Converged after 21 iterations.

Dipole moment: (-12.739749, -32.285969, 0.029145) |e|*Ang

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

Kinetic:       +558.943572
Potential:     -578.970796
External:        +0.000000
XC:            -4647.080626
Entropy (-ST):   -0.678908
Local:           -0.583052
--------------------------
Free energy:   -4668.369810
Extrapolated:  -4668.030356

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.46735    1.88647
  0   352     -0.33356    1.62685
  0   353     -0.29270    1.48684
  0   354     -0.27820    1.42961

  1   351     -0.46220    1.88082
  1   352     -0.18889    1.01287
  1   353     -0.13136    0.73195
  1   354     -0.00682    0.28493


Fermi level: -0.18631

No gap

Forces in eV/Ang:
  0 Cu   -0.05858   -0.01286    0.01512
  1 Cu   -0.06848   -0.03176   -0.29020
  2 Cu    0.06994    0.09629   -0.15709
  3 Cu   -0.06459   -0.09022   -0.21510
  4 Cu    0.03849   -0.03220    0.05017
  5 Cu   -0.07527   -0.00086    0.18634
  6 Cu   -0.15303    0.00034    0.33669
  7 Cu    0.12605   -0.10912    0.36580
  8 Cu    0.08757   -0.05103   -0.55191
  9 Cu   -0.01601    0.07244   -0.22216
 10 Cu    0.00313   -0.07019   -0.02611
 11 Cu    0.09407    0.13029   -0.30000
 12 Cu    0.06268    0.08515    0.14139
 13 Cu    0.06094    0.06030   -0.25674
 14 Cu   -0.00584   -0.06900   -0.21479
 15 Cu    0.00455   -0.03357    0.08356
 16 Cu    0.12130    0.00555    0.24237
 17 Cu   -0.05833    0.02156    0.25436
 18 Cu   -0.00097   -0.26666   -0.09554
 19 Cu    0.03724   -0.02621   -0.00103
 20 Cu    0.01117   -0.01166    0.08684
 21 Cu    0.00502   -0.06897   -0.18913
 22 Cu    0.09100   -0.06923   -0.14268
 23 Cu    0.14888    0.06948   -0.09796
 24 Cu   -0.23311   -0.05819    0.02819
 25 Cu    0.13752    0.04390    0.03409
 26 Cu    0.04465    0.16746    0.02606
 27 Cu   -0.00711   -0.01781   -0.15707
 28 Cu   -0.04303    0.12959    0.12555
 29 Cu    0.00198   -0.07211    0.34381
 30 Cu    0.00372    0.15490   -0.19640
 31 Cu    0.09922   -0.01646   -0.25029
 32 Cu   -0.06794   -0.00199   -0.27031
 33 Cu   -0.05492   -0.15051   -0.17363
 34 Cu   -0.08258   -0.07187   -0.04759
 35 Cu   -0.00653    0.00159   -0.13382
 36 Cu    0.03554    0.05391    0.05998
 37 Cu   -0.14891   -0.06380    0.08437
 38 Cu   -0.13826    0.00233    0.26039
 39 Cu   -0.19743   -0.10634    0.23199
 40 Cu   -0.12334   -0.03095   -0.04885
 41 Cu    0.18010    0.54664    0.16158
 42 Cu   -0.10882   -0.10435    0.22873
 43 Cu   -0.11536    0.06282   -0.35713
 44 Cu    0.10352    0.05746   -0.35988
 45 Cu    0.00857    0.02099   -0.04949
 46 Cu   -0.02643   -0.00732   -0.08000
 47 Cu    0.08564    0.05311    0.15612
 48 Cu    0.15735   -0.01630    0.14900
 49 Cu    0.13493    0.05836    0.30016
 50 Cu   -0.01449   -0.08635    0.15051
 51 Cu   -0.03268   -0.02477    0.59651
 52 Cu    0.06241    0.04555   -0.26460
 53 Cu    0.04616   -0.09512    0.04413
 54 Cl   -0.36965    0.23624   -0.03179
 55 Cl    0.23635   -0.22271    0.18665
 56 Cl    0.14073   -0.11982   -0.07974
 57 Cl   -0.34547   -0.41706   -0.22968
 58 Cl   -0.14236    0.11012   -0.02916
 59 Cl   -0.33494   -0.26408    0.30614
 60 Cl    0.47178    0.14959    0.24303
 61 Cl   -0.31144    0.26976    0.10915
 62 Cl    0.50553    0.07303   -0.18092
 63 Cl   -0.16566    0.16142    0.09248
 64 Cl    0.18066   -0.16886    0.02810
 65 Cl    0.21647   -0.16940    0.03925
 66 Cl    0.25238   -0.25256   -0.27783
 67 Cl   -0.37559    0.46183    0.16754
 68 Cl   -0.05500    0.13181   -0.04594
 69 Cl   -0.05152   -0.08244    0.12106

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.931397    1.837355   10.083958    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.582901    0.551528   11.965642    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.156230    0.501512   11.925481    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.898521    1.872802   13.780569    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580586    0.546008   15.537546    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.199851    0.505423   15.502485    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.922273    1.799525   17.309099    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.491802    0.591874   19.138599    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.221015    0.563015   19.506136    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.531310    3.095588   11.901552    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574687    3.154953   15.547766    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.646532    3.131264   19.317798    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.174340    1.777016    9.929557    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.781179    0.531152   11.955496    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.098522    1.838959   13.804064    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.784970    0.501603   15.527136    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.084896    1.824042   17.330518    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.879951    0.410763   19.116609    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.592220    1.983976    9.902319    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.425395    4.511956   10.086150    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.171507    3.155592   11.871323    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.836552    3.148168   11.885349    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.476760    1.836822   13.717625    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.454150    4.413133   13.729866    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.255307    3.136871   15.552927    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.759473    3.109190   15.567623    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.488584    1.728131   17.386206    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.509295    4.439924   17.410683    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.240992    3.028411   19.137560    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.905045    3.213434   19.308841    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.790613    4.373843    9.908434    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.793956    7.090607   10.185116    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.578264    5.703072   11.958603    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.207682    5.811766   11.926868    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.900363    4.458506   13.735446    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883953    7.071327   13.765719    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.565723    5.739965   15.508937    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.224397    5.756793   15.538421    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.864771    4.396974   17.311632    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.938330    7.038953   17.294458    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.510835    5.685281   19.136014    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.046920    5.549534   19.269195    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.042077    4.403030    9.905321    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.174736    6.966665   10.166152    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.764595    5.735096   11.963718    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.096826    4.413439   13.758545    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.100427    7.048048   13.732397    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.761848    5.715139   15.498986    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.106958    4.434211   17.344022    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.047506    7.010369   17.274696    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.780379    5.770176   19.198743    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.469706    7.103656    9.732732    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.478283    7.071664   13.768482    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.480210    7.074209   17.386382    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.938730    4.149447   21.091941    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.813328    3.474549    8.114462    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.947649    6.062307    8.444789    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.222672    2.247898   21.279326    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.558405    8.052190   24.508015    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.780473    0.990541    7.945339    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.464439    5.461122    8.006982    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.750967    1.595866   20.766650    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.888431    6.687962   21.039012    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.141901   -0.224280    4.644014    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.250205    6.253941    4.445953    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.370221    1.489406   24.148154    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.009933    4.726171   21.241317    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.701372    2.885008    8.084241    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.369637    0.318573    8.495467    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.375487    7.304675   20.760903    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:35:32 -4669.266931  -1.38
iter:   2 23:36:25 -4668.930800  -2.51  -2.19
iter:   3 23:37:17 -4668.924522c -3.07  -2.33
iter:   4 23:38:09 -4668.613701c -3.32  -2.35
iter:   5 23:39:03 -4668.504269  -3.04  -2.49
iter:   6 23:39:57 -4668.458506c -3.79  -2.78
iter:   7 23:40:50 -4668.456338c -3.75  -2.91
iter:   8 23:41:45 -4668.443612c -4.68  -3.04
iter:   9 23:42:38 -4668.447379c -4.17  -3.14
iter:  10 23:43:34 -4668.444722c -4.93  -3.30
iter:  11 23:44:37 -4668.442295c -5.60  -3.29
iter:  12 23:45:30 -4668.441437c -5.39  -3.45
iter:  13 23:46:36 -4668.441127c -5.45  -3.54
iter:  14 23:47:31 -4668.441014c -6.31  -3.92
iter:  15 23:48:26 -4668.440936c -5.85  -3.97
iter:  16 23:49:39 -4668.440937c -6.72  -4.14c
iter:  17 23:50:37 -4668.440940c -6.98  -4.22c
iter:  18 23:51:31 -4668.440892c -6.89  -4.20c
iter:  19 23:52:25 -4668.440905c -6.87  -4.32c
iter:  20 23:53:20 -4668.440915c -6.66  -4.43c
iter:  21 23:54:14 -4668.440913c -7.88c -4.83c

Converged after 21 iterations.

Dipole moment: (-14.163247, -34.608495, 0.023692) |e|*Ang

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

Kinetic:       +559.943588
Potential:     -580.163236
External:        +0.000000
XC:            -4647.313730
Entropy (-ST):   -0.632098
Local:           -0.591486
--------------------------
Free energy:   -4668.756963
Extrapolated:  -4668.440913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.42303    1.88248
  0   352     -0.27739    1.57746
  0   353     -0.25334    1.49179
  0   354     -0.21727    1.34350

  1   351     -0.38413    1.83132
  1   352     -0.12650    0.90450
  1   353     -0.06965    0.63725
  1   354      0.04054    0.26894


Fermi level: -0.14566

No gap

Forces in eV/Ang:
  0 Cu   -0.15266   -0.14476   -0.00807
  1 Cu   -0.01974   -0.02684   -0.32897
  2 Cu    0.06076    0.07834   -0.28575
  3 Cu   -0.08013   -0.06137   -0.25948
  4 Cu    0.00852   -0.07522    0.05464
  5 Cu   -0.08271   -0.00006    0.12327
  6 Cu   -0.12375    0.04690    0.35149
  7 Cu    0.33874   -0.05089    0.39369
  8 Cu   -0.12108   -0.28158   -0.98660
  9 Cu    0.09007    0.17571   -0.27218
 10 Cu   -0.02784   -0.09122   -0.04142
 11 Cu    0.12507    0.20608   -0.39251
 12 Cu    0.15388    0.25588    0.48641
 13 Cu    0.06167    0.13355   -0.30805
 14 Cu   -0.01143   -0.00976   -0.29123
 15 Cu    0.02122   -0.02292    0.08872
 16 Cu    0.13133    0.13751    0.25130
 17 Cu   -0.17891   -0.13698    0.14175
 18 Cu    0.05027   -0.44526    0.04331
 19 Cu    0.11342    0.14841    0.03443
 20 Cu    0.02615   -0.01731    0.02991
 21 Cu   -0.10273   -0.09578   -0.23569
 22 Cu    0.11064   -0.03548   -0.12981
 23 Cu    0.18908    0.07109   -0.16888
 24 Cu   -0.31161   -0.03324    0.13158
 25 Cu    0.19349    0.08456    0.01304
 26 Cu    0.08144    0.19816    0.06273
 27 Cu   -0.01392   -0.02549   -0.09354
 28 Cu   -0.11568    0.18714    0.04168
 29 Cu    0.10074   -0.08219    0.28701
 30 Cu   -0.11161    0.23183   -0.03920
 31 Cu    0.25783    0.07100   -0.30904
 32 Cu   -0.07337   -0.08859   -0.26804
 33 Cu   -0.09056   -0.15314   -0.24879
 34 Cu   -0.10228   -0.11571   -0.02872
 35 Cu   -0.02566   -0.00526   -0.14878
 36 Cu    0.02706    0.00817    0.10378
 37 Cu   -0.19736   -0.11499    0.11703
 38 Cu    0.03574    0.05762    0.30757
 39 Cu   -0.28712   -0.10219    0.31499
 40 Cu   -0.19273   -0.15988   -0.32322
 41 Cu    0.18176    0.60732    0.11149
 42 Cu   -0.12813   -0.18897    0.28646
 43 Cu   -0.29807    0.04252   -0.40150
 44 Cu    0.07829    0.03541   -0.37476
 45 Cu    0.02390    0.01101   -0.09040
 46 Cu    0.00958   -0.03075   -0.07932
 47 Cu    0.13322    0.02416    0.18475
 48 Cu   -0.02012   -0.11439    0.20306
 49 Cu    0.12174    0.07139    0.41669
 50 Cu    0.01696    0.00757    0.28083
 51 Cu   -0.07179   -0.06514    0.98443
 52 Cu    0.05504    0.02469   -0.19092
 53 Cu    0.13197   -0.09509    0.13176
 54 Cl   -0.46072    0.11042   -0.01820
 55 Cl    0.31108    0.02803    0.12077
 56 Cl   -0.01984   -0.27201   -0.17544
 57 Cl   -0.19653   -0.41458   -0.20619
 58 Cl   -0.56428    0.45542   -0.16619
 59 Cl   -0.16447   -0.35022    0.04554
 60 Cl    0.25068    0.17656    0.28537
 61 Cl    0.04540    0.38398    0.41909
 62 Cl    0.33147    0.21121    0.09327
 63 Cl    0.27727   -0.25113    0.04665
 64 Cl   -0.26688    0.24576    0.10175
 65 Cl    0.61053   -0.48676    0.09062
 66 Cl    0.46305   -0.20284   -0.42506
 67 Cl   -0.51408    0.30757    0.11650
 68 Cl    0.28108    0.17160   -0.14595
 69 Cl   -0.36413   -0.18208    0.15501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.950865    1.874713   10.083340    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.566984    0.540396   11.937962    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.165437    0.517163   11.928542    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.893515    1.859681   13.768894    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.589239    0.544559   15.536545    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191325    0.507190   15.521167    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.905851    1.794082   17.346981    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.484844    0.534114   19.215850    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.228622    0.574339   19.406749    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.515255    3.081872   11.896610    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.580401    3.148604   15.541478    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.647138    3.119537   19.326814    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.175191    1.761142    9.910845    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.790964    0.519009   11.943610    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.096902    1.827338   13.807997    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.784184    0.497474   15.531390    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.099288    1.802657   17.341632    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.890083    0.481878   19.153822    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.577244    1.974282    9.907451    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.407080    4.473698   10.060337    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.175059    3.160883   11.899308    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.846248    3.147827   11.881611    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.487227    1.830498   13.717018    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.469522    4.420050   13.735955    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.238340    3.127652   15.537094    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.769284    3.106197   15.581033    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.479002    1.745501   17.379490    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499009    4.428572   17.375726    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.257618    3.055138   19.186611    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.893926    3.222058   19.287368    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.810274    4.385453    9.915320    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.788545    7.042118   10.139790    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.568609    5.716487   11.944179    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.214060    5.796613   11.920768    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.892454    4.459014   13.719710    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889408    7.073628   13.756959    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574586    5.749912   15.493067    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.214610    5.756493   15.528385    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.843114    4.385513   17.322454    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.928905    7.035649   17.307458    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.503101    5.701815   19.183980    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.068813    5.564396   19.245560    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.039607    4.422342    9.898609    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.181141    7.022890   10.106152    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.778620    5.741104   11.926100    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.093136    4.417090   13.760905    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.091800    7.052952   13.730803    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.763011    5.727493   15.505847    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.141790    4.448548   17.339400    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.069461    7.019747   17.284804    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.761543    5.736069   19.179488    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.470936    7.099954    9.830703    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.485661    7.076268   13.743333    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.465437    7.068983   17.377546    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.840529    4.240476   21.125030    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.893634    3.393715    8.095891    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.974845    6.008318    8.413419    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.135616    2.087284   21.210082    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.522332    7.991535   24.419095    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.682226    0.825519    8.001154    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.559933    5.582854    8.073006    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.708594    1.673946   20.799166    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.989515    6.829001   20.997525    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.202161   -0.185186    4.753606    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.178118    6.222489    4.575321    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.447007    1.492068   24.077531    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.037596    4.673868   21.229747    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.640393    2.972846    8.083837    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.327759    0.379474    8.448841    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.416736    7.270710   20.810701    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:55:38 -4671.385641  -1.38
iter:   2 23:56:34 -4674.079106  -1.96  -1.91
iter:   3 23:57:28 -4670.532182  -2.34  -1.92
iter:   4 23:58:22 -4669.439889  -3.09  -2.15
iter:   5 23:59:17 -4669.207132  -3.18  -2.39
iter:   6 00:00:11 -4669.110308c -3.39  -2.48
iter:   7 00:01:04 -4669.088206c -3.28  -2.62
iter:   8 00:01:57 -4669.064268c -4.29  -2.78
iter:   9 00:02:50 -4669.062802c -4.05  -2.88
iter:  10 00:03:42 -4669.065731c -4.30  -3.03
iter:  11 00:04:36 -4669.054227c -4.61  -3.21
iter:  12 00:05:28 -4669.053680c -5.61  -3.47
iter:  13 00:06:22 -4669.053434c -5.12  -3.51
iter:  14 00:07:14 -4669.052677c -5.25  -3.52
iter:  15 00:08:08 -4669.052414c -5.94  -3.80
iter:  16 00:09:02 -4669.052502c -5.87  -3.86
iter:  17 00:09:55 -4669.052337c -6.32  -4.08c
iter:  18 00:10:48 -4669.052282c -6.64  -4.24c
iter:  19 00:11:41 -4669.052307c -7.48c -4.36c

Converged after 19 iterations.

Dipole moment: (-15.977974, -33.977973, 0.014615) |e|*Ang

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

Kinetic:       +558.513013
Potential:     -578.866464
External:        +0.000000
XC:            -4647.767742
Entropy (-ST):   -0.622397
Local:           -0.619915
--------------------------
Free energy:   -4669.363506
Extrapolated:  -4669.052307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.37849    1.87171
  0   352     -0.26387    1.64521
  0   353     -0.22088    1.50212
  0   354     -0.16418    1.26235

  1   351     -0.32969    1.79912
  1   352     -0.07692    0.83387
  1   353     -0.02354    0.59085
  1   354      0.06691    0.29018


Fermi level: -0.11046

No gap

Forces in eV/Ang:
  0 Cu   -0.20573   -0.25672   -0.12700
  1 Cu    0.04375   -0.02371   -0.30305
  2 Cu    0.05574    0.03608   -0.37913
  3 Cu   -0.08080   -0.04325   -0.24273
  4 Cu   -0.03582   -0.10509    0.06161
  5 Cu   -0.06126   -0.00102    0.04399
  6 Cu   -0.08577    0.06227    0.29405
  7 Cu    0.39058    0.02699    0.25441
  8 Cu   -0.20637   -0.44789   -0.50316
  9 Cu    0.16227    0.23457   -0.27952
 10 Cu   -0.03924   -0.08991   -0.03180
 11 Cu    0.12976    0.23496   -0.35851
 12 Cu    0.17523    0.29812    0.45559
 13 Cu    0.03756    0.15101   -0.31216
 14 Cu    0.00165    0.03498   -0.32146
 15 Cu    0.03881    0.00504    0.08388
 16 Cu    0.13328    0.20557    0.22952
 17 Cu   -0.30885   -0.16651    0.02423
 18 Cu    0.07771   -0.51619    0.11691
 19 Cu    0.18550    0.24044   -0.05893
 20 Cu    0.04058   -0.03381   -0.05575
 21 Cu   -0.17567   -0.09439   -0.25606
 22 Cu    0.09199   -0.00588   -0.07792
 23 Cu    0.16344    0.05912   -0.16742
 24 Cu   -0.27289   -0.00944    0.15172
 25 Cu    0.17419    0.08431   -0.03377
 26 Cu    0.12112    0.19486    0.11233
 27 Cu   -0.02203   -0.00628    0.00345
 28 Cu   -0.15801    0.17874    0.08918
 29 Cu    0.14794   -0.14960    0.21126
 30 Cu   -0.17615    0.26685    0.11051
 31 Cu    0.29114    0.20920   -0.28631
 32 Cu   -0.07639   -0.11746   -0.24757
 33 Cu   -0.12097   -0.11435   -0.27546
 34 Cu   -0.08975   -0.11604   -0.00576
 35 Cu   -0.03856   -0.01633   -0.15269
 36 Cu   -0.00518   -0.03893    0.15369
 37 Cu   -0.17775   -0.10979    0.11800
 38 Cu    0.17908    0.09906    0.32057
 39 Cu   -0.27853   -0.07742    0.30645
 40 Cu   -0.20697   -0.21883   -0.36002
 41 Cu    0.14972    0.56779    0.12306
 42 Cu   -0.14048   -0.24053    0.29541
 43 Cu   -0.35301   -0.00472   -0.30444
 44 Cu    0.04678    0.03195   -0.31940
 45 Cu    0.03008    0.00572   -0.11814
 46 Cu    0.04450   -0.03877   -0.07621
 47 Cu    0.14585    0.01365    0.17591
 48 Cu   -0.17216   -0.15583    0.24262
 49 Cu    0.05868    0.06446    0.45125
 50 Cu    0.03821    0.18824    0.33387
 51 Cu   -0.00958   -0.01692    0.53773
 52 Cu    0.02955   -0.01478   -0.08905
 53 Cu    0.17371   -0.08172    0.21704
 54 Cl   -0.39979   -0.15904   -0.13369
 55 Cl    0.27382    0.35457    0.17097
 56 Cl    0.50988   -0.13612    0.09047
 57 Cl   -0.03138   -0.17502   -0.16940
 58 Cl   -0.05282    0.04408   -0.03468
 59 Cl    0.03942   -0.22890    0.09381
 60 Cl   -0.02126    0.08110    0.24938
 61 Cl   -0.36602    0.13962    0.14070
 62 Cl    0.12084    0.13467    0.21810
 63 Cl   -0.29355    0.32083    0.09276
 64 Cl    0.30057   -0.32194    0.00811
 65 Cl    0.07150   -0.05191    0.00871
 66 Cl    0.53989   -0.03682   -0.44271
 67 Cl   -0.49879   -0.07157    0.10334
 68 Cl   -0.18168   -0.04312    0.16028
 69 Cl    0.12680   -0.02809   -0.19257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.956759    1.888258   10.074091    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.559754    0.533137   11.904836    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.172455    0.530672   11.912387    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885809    1.850308   13.750055    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.593102    0.538059   15.542091    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.182084    0.507071   15.536592    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.892502    1.792152   17.391098    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.497299    0.491921   19.279090    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.222351    0.554805   19.330581    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.509939    3.082778   11.874634    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582548    3.139997   15.538686    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.657794    3.126051   19.336506    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.188435    1.760647    9.900656    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.799582    0.521187   11.922178    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.095500    1.822576   13.795292    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.785281    0.493577   15.540983    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.116867    1.798867   17.359832    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.882470    0.525390   19.168109    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.576657    1.946106    9.918592    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.399514    4.462230   10.034714    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.180043    3.164151   11.913587    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.845001    3.146092   11.858214    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498800    1.826650   13.712813    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.487215    4.426472   13.733017    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.214873    3.120236   15.536275    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.782907    3.106369   15.591487    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.476103    1.763171   17.382744    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.489582    4.419398   17.355189    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.264288    3.078923   19.226315    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.900216    3.223005   19.277730    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.809306    4.407533    9.929504    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.796608    7.017580   10.100466    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.557285    5.715925   11.925044    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.214106    5.783366   11.902917    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882863    4.453694   13.709943    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.891095    7.074488   13.744165    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.579740    5.752296   15.492393    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.199853    5.749961   15.529244    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.835779    4.378583   17.354362    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.909182    7.025374   17.331345    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.483088    5.699742   19.218877    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.084739    5.592058   19.229108    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.027168    4.420664    9.887818    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.170071    7.063525   10.061242    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.788435    5.744901   11.883712    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.091292    4.417720   13.757575    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.087713    7.053333   13.725154    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.769600    5.734944   15.520587    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.158315    4.451063   17.355020    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.084129    7.025575   17.313771    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.748624    5.724727   19.183313    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.471948    7.101722    9.908101    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.491548    7.078458   13.723614    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.464065    7.060955   17.385133    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.748902    4.294783   21.142391    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.971473    3.353252    8.090517    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.088907    5.958226    8.418334    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.056451    1.917193   21.140787    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.526672    7.985718   24.489254    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.603811    0.656437    8.055591    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.638474    5.723829    8.142198    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.590552    1.744794   20.798024    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.081091    6.979556   20.962457    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.213284   -0.166358    4.701431    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.160024    6.196663    4.522527    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.472030    1.496008   24.151983    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.079466    4.623800   21.195058    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.577541    3.040353    8.090764    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.219749    0.428866    8.451534    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.532034    7.234393   20.809570    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:13:03 -4677.052138  -1.38
iter:   2 00:13:57 -4673.860441  -1.67  -1.73
iter:   3 00:14:50 -4671.513650  -2.25  -2.02
iter:   4 00:15:43 -4669.845085  -3.04  -2.13
iter:   5 00:16:36 -4669.605915  -3.29  -2.46
iter:   6 00:17:29 -4669.552404c -3.49  -2.54
iter:   7 00:18:22 -4669.538797c -3.87  -2.74
iter:   8 00:19:15 -4669.528887c -4.18  -2.90
iter:   9 00:20:21 -4669.537460c -4.07  -3.00
iter:  10 00:21:14 -4669.527192c -4.56  -3.16
iter:  11 00:22:11 -4669.524483c -5.26  -3.37
iter:  12 00:23:03 -4669.522189c -5.11  -3.46
iter:  13 00:23:55 -4669.522330c -5.49  -3.64
iter:  14 00:24:52 -4669.521592c -5.80  -3.72
iter:  15 00:25:44 -4669.521803c -5.97  -3.97
iter:  16 00:26:36 -4669.521677c -6.67  -4.07c
iter:  17 00:27:30 -4669.521593c -6.60  -4.13c
iter:  18 00:28:22 -4669.521704c -6.93  -4.23c
iter:  19 00:29:15 -4669.521731c -7.31  -4.35c
iter:  20 00:30:08 -4669.521726c -7.96c -4.47c

Converged after 20 iterations.

Dipole moment: (-18.253271, -35.792594, 0.028288) |e|*Ang

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

Kinetic:       +559.884743
Potential:     -579.898109
External:        +0.000000
XC:            -4648.544892
Entropy (-ST):   -0.608536
Local:           -0.659201
--------------------------
Free energy:   -4669.825994
Extrapolated:  -4669.521726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.29949    1.85140
  0   352     -0.21685    1.69005
  0   353     -0.15771    1.50225
  0   354     -0.09543    1.23636

  1   351     -0.24465    1.75608
  1   352     -0.00555    0.79449
  1   353      0.04822    0.55591
  1   354      0.11703    0.32418


Fermi level: -0.04725

No gap

Forces in eV/Ang:
  0 Cu   -0.21048   -0.20213   -0.12521
  1 Cu    0.05938   -0.01251   -0.18637
  2 Cu    0.08100   -0.00783   -0.31619
  3 Cu   -0.06035   -0.04885   -0.19773
  4 Cu   -0.07100   -0.10871    0.05609
  5 Cu   -0.01844    0.01057    0.00156
  6 Cu   -0.05845    0.05534    0.13183
  7 Cu    0.29005   -0.00070   -0.02111
  8 Cu   -0.08985   -0.32203   -0.44780
  9 Cu    0.17590    0.21651   -0.21744
 10 Cu   -0.03248   -0.06132    0.00592
 11 Cu    0.06417    0.11521   -0.14964
 12 Cu    0.09070    0.22410    0.22118
 13 Cu    0.00804    0.09295   -0.26684
 14 Cu    0.02530    0.03943   -0.28900
 15 Cu    0.04793    0.03188    0.06307
 16 Cu    0.10240    0.18124    0.16976
 17 Cu   -0.34748   -0.05677   -0.07794
 18 Cu    0.08089   -0.38468    0.08631
 19 Cu    0.19279    0.17764   -0.05213
 20 Cu    0.04318   -0.04341   -0.14202
 21 Cu   -0.18107   -0.06215   -0.18758
 22 Cu    0.03600    0.01303   -0.01520
 23 Cu    0.08952    0.04798   -0.11856
 24 Cu   -0.16707   -0.00508    0.09387
 25 Cu    0.11261    0.06241   -0.08105
 26 Cu    0.14038    0.17755    0.07572
 27 Cu   -0.00885    0.02009    0.09691
 28 Cu   -0.17055    0.13117    0.02106
 29 Cu    0.12127   -0.20738    0.09286
 30 Cu   -0.17371    0.18605    0.19463
 31 Cu    0.20284    0.26395   -0.27391
 32 Cu   -0.04527   -0.05931   -0.21096
 33 Cu   -0.15344   -0.07817   -0.18809
 34 Cu   -0.05201   -0.08134   -0.00932
 35 Cu   -0.04580   -0.02912   -0.14927
 36 Cu   -0.04055   -0.06664    0.16325
 37 Cu   -0.11044   -0.07094    0.08121
 38 Cu    0.21876    0.09237    0.21231
 39 Cu   -0.17687   -0.01498    0.23261
 40 Cu   -0.07530   -0.05652   -0.09096
 41 Cu    0.08000    0.42466    0.17182
 42 Cu   -0.09543   -0.17956    0.15661
 43 Cu   -0.27498   -0.00230   -0.09865
 44 Cu    0.02585    0.02660   -0.17104
 45 Cu    0.02714    0.00802   -0.14380
 46 Cu    0.06439   -0.02465   -0.08370
 47 Cu    0.12330    0.01501    0.12770
 48 Cu   -0.24021   -0.14668    0.17781
 49 Cu    0.01873    0.06053    0.33778
 50 Cu    0.05110    0.22501    0.17385
 51 Cu    0.00141   -0.01504    0.47795
 52 Cu    0.00269   -0.05588   -0.03629
 53 Cu    0.10100   -0.05732    0.17379
 54 Cl   -0.40639   -0.12866   -0.17573
 55 Cl    0.32360    0.30375    0.18427
 56 Cl    0.46542   -0.09764    0.05565
 57 Cl    0.14994    0.36384   -0.07373
 58 Cl    0.06883   -0.06931   -0.03715
 59 Cl    0.22134    0.16641    0.25156
 60 Cl   -0.21776   -0.29401    0.16497
 61 Cl   -0.24687   -0.08144    0.09073
 62 Cl   -0.11067   -0.34323    0.17541
 63 Cl   -0.13263    0.15388    0.10004
 64 Cl    0.13644   -0.15237    0.05894
 65 Cl   -0.06053    0.06162   -0.05272
 66 Cl    0.61975   -0.04321   -0.22782
 67 Cl   -0.51055   -0.18915    0.01853
 68 Cl   -0.11806   -0.04772    0.06098
 69 Cl    0.03904   -0.04286   -0.04720

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.922788    1.854494   10.056384    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.563487    0.518516   11.839900    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.195680    0.544067   11.834930    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.870789    1.824572   13.694239    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.585627    0.514048   15.554201    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.170876    0.509843   15.555717    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.869211    1.800126   17.446938    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.564719    0.467648   19.329542    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.201001    0.495862   19.188128    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.541717    3.124255   11.824073    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578431    3.120509   15.531930    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.668414    3.145821   19.305338    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.204324    1.798606    9.938668    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.803252    0.531079   11.851309    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.101536    1.817805   13.725970    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.795125    0.498589   15.559255    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.141918    1.820978   17.408779    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.813608    0.537451   19.200043    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.576392    1.842684    9.923395    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.431103    4.482756   10.027362    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.188637    3.153382   11.900742    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.811274    3.129436   11.818450    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.511566    1.817164   13.699599    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.516304    4.445687   13.709629    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.169471    3.110241   15.541982    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811210    3.115088   15.577063    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.502046    1.820299   17.405691    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.483421    4.418819   17.352053    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.239179    3.114335   19.244053    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.913339    3.181193   19.330404    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.793969    4.464257    9.934747    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.845689    7.058014   10.019698    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.544951    5.713434   11.862281    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.183324    5.748567   11.846682    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.867219    4.439723   13.699360    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884559    7.068853   13.701140    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576603    5.750888   15.521862    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.172758    5.739623   15.540498    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.864549    4.394704   17.406945    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.865227    7.023301   17.393510    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.460926    5.701271   19.233701    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.124903    5.722777   19.260338    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.007243    4.401535    9.932305    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.107873    7.075506    9.989601    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.804715    5.758134   11.816555    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.096426    4.425798   13.726530    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.094722    7.053322   13.702584    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795423    5.752796   15.553876    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.132180    4.427100   17.393193    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.102391    7.052634   17.398517    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.753419    5.751497   19.218975    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.473639    7.089281   10.057445    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499326    7.072952   13.689393    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.479234    7.041126   17.423565    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.705038    4.306182   21.107097    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.986271    3.378962    8.138243    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.143422    5.929794    8.412861    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.032346    1.977534   21.074546    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.506623    7.916631   24.335201    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.585844    0.676351    8.145179    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.653862    5.647169    8.216523    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.572358    1.761236   20.844917    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.138377    6.911837   20.958759    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.209756   -0.117527    4.890796    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.162885    6.167700    4.706040    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.501270    1.482544   24.000031    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.140573    4.587062   21.140396    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.509657    3.049231    8.106615    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.236761    0.432899    8.434061    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.490387    7.247822   20.838607    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:31:31 -4737.611743  -0.69
iter:   2 00:32:23 -5027.428500  +0.65  -1.28
iter:   3 00:33:15 -4708.397850  +0.01  -0.86
iter:   4 00:34:09 -4676.412301  -1.59  -1.54
iter:   5 00:35:04 -4674.625188  -2.77  -1.97
iter:   6 00:36:04 -4672.756278  -2.81  -2.04
iter:   7 00:36:58 -4671.130877  -2.66  -2.10
iter:   8 00:37:51 -4670.212002  -2.16  -2.21
iter:   9 00:38:44 -4670.092891  -3.62  -2.42
iter:  10 00:39:38 -4670.173218c -3.48  -2.50
iter:  11 00:40:32 -4670.019693c -3.23  -2.46
iter:  12 00:41:25 -4669.986455c -4.05  -2.71
iter:  13 00:42:18 -4669.945925c -3.66  -2.87
iter:  14 00:43:11 -4669.940790c -4.66  -3.01
iter:  15 00:44:04 -4669.939248c -4.41  -3.10
iter:  16 00:44:57 -4669.939572c -4.87  -3.29
iter:  17 00:45:50 -4669.941129c -5.01  -3.41
iter:  18 00:46:49 -4669.938809c -5.51  -3.49
iter:  19 00:47:43 -4669.938439c -5.36  -3.60
iter:  20 00:48:36 -4669.938532c -6.13  -3.74
iter:  21 00:49:30 -4669.938713c -5.70  -3.84
iter:  22 00:50:24 -4669.938440c -6.35  -4.11c
iter:  23 00:51:17 -4669.938441c -7.00  -4.30c
iter:  24 00:52:12 -4669.938492c -6.95  -4.37c
iter:  25 00:53:05 -4669.938478c -7.24  -4.49c
iter:  26 00:53:59 -4669.938478c -7.37  -4.56c
iter:  27 00:54:53 -4669.938486c -7.29  -4.72c
iter:  28 00:55:46 -4669.938475c -8.03c -4.78c

Converged after 28 iterations.

Dipole moment: (-19.898209, -34.002294, 0.018128) |e|*Ang

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

Kinetic:       +561.590003
Potential:     -581.289584
External:        +0.000000
XC:            -4649.262364
Entropy (-ST):   -0.602974
Local:           -0.675043
--------------------------
Free energy:   -4670.239961
Extrapolated:  -4669.938475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.22194    1.83148
  0   352     -0.17034    1.73288
  0   353     -0.11184    1.56654
  0   354     -0.03350    1.24561

  1   351     -0.20475    1.80298
  1   352      0.07599    0.71168
  1   353      0.09289    0.63622
  1   354      0.19168    0.29600


Fermi level: 0.01664

No gap

Forces in eV/Ang:
  0 Cu   -0.05207    0.08240   -0.25212
  1 Cu   -0.00947    0.07863    0.20188
  2 Cu    0.09626   -0.03606    0.13176
  3 Cu    0.01352   -0.02885   -0.00756
  4 Cu   -0.07909   -0.04412    0.01600
  5 Cu    0.05411    0.01943   -0.02117
  6 Cu    0.04143    0.04589   -0.24460
  7 Cu   -0.36113    0.37038   -0.38145
  8 Cu    0.08137    0.09536    0.30285
  9 Cu    0.01769    0.03014    0.00680
 10 Cu   -0.02336    0.00366    0.06304
 11 Cu    0.07589    0.17029   -0.22479
 12 Cu    0.07301    0.34276    0.27937
 13 Cu    0.00680   -0.10945   -0.04506
 14 Cu    0.03745    0.02441   -0.08617
 15 Cu    0.03697    0.03948    0.00163
 16 Cu   -0.02238   -0.04412    0.05235
 17 Cu    0.06462   -0.12444    0.12444
 18 Cu    0.04382    0.14829   -0.05313
 19 Cu   -0.01817   -0.04910    0.04800
 20 Cu    0.01679   -0.02141   -0.19198
 21 Cu   -0.02052    0.01994    0.01236
 22 Cu   -0.06048    0.02762    0.05481
 23 Cu   -0.07868    0.00118    0.00294
 24 Cu    0.08241    0.00284   -0.02024
 25 Cu   -0.03518    0.01770   -0.09550
 26 Cu    0.05363    0.08006   -0.08061
 27 Cu    0.03937    0.05429    0.19573
 28 Cu    0.05632   -0.04821   -0.02182
 29 Cu   -0.03654   -0.17687   -0.17883
 30 Cu   -0.03432   -0.10319    0.03023
 31 Cu   -0.14615    0.16019   -0.06638
 32 Cu    0.01644    0.15969   -0.07127
 33 Cu   -0.13541   -0.00228    0.14033
 34 Cu    0.02399    0.00250   -0.02368
 35 Cu   -0.04779   -0.03767   -0.05161
 36 Cu   -0.06362   -0.06650    0.09692
 37 Cu    0.03762    0.02406    0.01093
 38 Cu    0.04223    0.09099   -0.00314
 39 Cu    0.05770    0.12112    0.01141
 40 Cu   -0.01869   -0.15371   -0.17525
 41 Cu   -0.06628   -0.10430    0.14055
 42 Cu   -0.08502   -0.26345    0.23719
 43 Cu    0.17333   -0.19446    0.16302
 44 Cu   -0.01431   -0.05674    0.25807
 45 Cu    0.02289    0.01462   -0.09754
 46 Cu    0.05752    0.00781   -0.04299
 47 Cu    0.01857   -0.00312   -0.01663
 48 Cu   -0.08271    0.00467    0.04149
 49 Cu   -0.01086   -0.07517   -0.19234
 50 Cu    0.03028   -0.01126    0.00414
 51 Cu    0.02980    0.01612   -0.24696
 52 Cu   -0.02654   -0.07596    0.02436
 53 Cu   -0.12262   -0.02462   -0.18367
 54 Cl   -0.22020   -0.20823    0.00770
 55 Cl    0.32531   -0.00681   -0.00846
 56 Cl    0.42813    0.14226    0.02738
 57 Cl    0.12094    0.00643    0.28555
 58 Cl    0.02320   -0.03364   -0.02528
 59 Cl    0.16542   -0.04649   -0.19081
 60 Cl   -0.12700    0.09838   -0.31111
 61 Cl   -0.41070   -0.41881   -0.20942
 62 Cl   -0.28913    0.25127    0.27836
 63 Cl    0.54058   -0.62473   -0.02257
 64 Cl   -0.53570    0.62901    0.13372
 65 Cl   -0.02374    0.02534    0.00756
 66 Cl    0.41589    0.40757    0.20965
 67 Cl   -0.27299   -0.38023    0.07678
 68 Cl   -0.44734   -0.06954   -0.08256
 69 Cl    0.55581   -0.16775    0.24611

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.911897    1.851930   10.035751    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.567215    0.528560   11.855581    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.201436    0.540519   11.840509    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.870157    1.826931   13.690459    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576761    0.508221   15.558580    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.175039    0.511085   15.551099    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.874507    1.805708   17.427765    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.542889    0.502039   19.289056    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.205470    0.490117   19.204857    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.549607    3.133295   11.819832    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575390    3.121265   15.539756    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.676942    3.167099   19.299602    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.213800    1.828548    9.951700    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.805487    0.530005   11.844294    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.103975    1.825511   13.713029    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.799030    0.501459   15.561662    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.143920    1.826286   17.413946    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810722    0.514827   19.189016    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.588965    1.850031    9.927283    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.434800    4.493036   10.033525    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.192252    3.151557   11.878603    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.801930    3.131278   11.811555    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.508246    1.824134   13.704712    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.512129    4.444084   13.704831    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.170382    3.113231   15.550228    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812051    3.121048   15.569304    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.507829    1.825575   17.398867    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.486130    4.423845   17.373893    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.238801    3.112559   19.240570    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.918778    3.164935   19.306623    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.778925    4.457976    9.954018    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.838462    7.079496   10.014173    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.544302    5.720209   11.856238    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.171631    5.750295   11.855499    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.867757    4.434771   13.700128    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.878666    7.065694   13.696598    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.570309    5.739532   15.535665    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.171264    5.735257   15.547534    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.878401    4.403628   17.412913    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.863815    7.029777   17.399173    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.459315    5.687830   19.234061    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.116884    5.715622   19.276294    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.998091    4.370609    9.938455    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115449    7.057573   10.014091    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.800239    5.750594   11.835482    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.098979    4.424140   13.716151    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.102356    7.051121   13.698033    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.800775    5.747015   15.556857    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.113873    4.421817   17.399761    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.099350    7.044326   17.389885    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.757069    5.757883   19.228828    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.474379    7.094424   10.045791    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496158    7.065146   13.696118    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.475385    7.038866   17.412165    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.663528    4.292886   21.109953    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.041097    3.377548    8.132014    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.204236    5.923505    8.422950    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.054928    1.944857   21.090131    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.512442    7.929278   24.383813    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.617159    0.644453    8.139998    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.629497    5.692046    8.200284    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.517647    1.740358   20.823972    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.095538    6.959120   20.972229    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.234094   -0.151679    4.829628    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.136842    6.192268    4.656037    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.494242    1.503744   24.054595    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.205542    4.607801   21.139667    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.460740    3.024464    8.111348    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.181793    0.435692    8.438472    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.555200    7.208979   20.840102    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:57:25 -4670.560133  -1.94
iter:   2 00:58:18 -4670.581463  -3.02  -2.45
iter:   3 00:59:26 -4670.365094c -3.58  -2.44
iter:   4 01:00:57 -4670.257314c -3.38  -2.59
iter:   5 01:01:51 -4670.249701c -3.52  -2.81
iter:   6 01:02:44 -4670.228370c -3.91  -3.01
iter:   7 01:03:38 -4670.224776c -4.45  -3.18
iter:   8 01:04:32 -4670.224942c -5.41  -3.32
iter:   9 01:05:26 -4670.222314c -4.62  -3.40
iter:  10 01:06:31 -4670.222188c -5.41  -3.59
iter:  11 01:07:27 -4670.221786c -5.79  -3.60
iter:  12 01:08:19 -4670.221298c -5.16  -3.66
iter:  13 01:09:12 -4670.220909c -6.01  -3.94
iter:  14 01:10:04 -4670.220884c -6.15  -4.10c
iter:  15 01:10:59 -4670.220914c -6.44  -4.21c
iter:  16 01:11:51 -4670.220763c -6.49  -4.33c
iter:  17 01:12:44 -4670.220764c -7.55c -4.55c

Converged after 17 iterations.

Dipole moment: (-20.334483, -34.004528, 0.011451) |e|*Ang

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

Kinetic:       +559.781927
Potential:     -579.851491
External:        +0.000000
XC:            -4649.166066
Entropy (-ST):   -0.603131
Local:           -0.683569
--------------------------
Free energy:   -4670.522330
Extrapolated:  -4670.220764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.23358    1.82822
  0   352     -0.17805    1.71862
  0   353     -0.12678    1.57060
  0   354     -0.05049    1.26082

  1   351     -0.20628    1.78022
  1   352      0.06050    0.71973
  1   353      0.07820    0.64037
  1   354      0.17382    0.30656


Fermi level: 0.00291

No gap

Forces in eV/Ang:
  0 Cu    0.05563    0.01836   -0.08728
  1 Cu    0.00739    0.01318    0.10405
  2 Cu    0.04854   -0.01710    0.07936
  3 Cu    0.03428   -0.02732    0.04017
  4 Cu   -0.04689   -0.00851   -0.03747
  5 Cu    0.03274    0.00361   -0.02701
  6 Cu    0.05966    0.01004   -0.15002
  7 Cu   -0.04345    0.09674   -0.01254
  8 Cu   -0.01357    0.12229    0.10150
  9 Cu    0.00294    0.00331    0.06966
 10 Cu   -0.01393    0.00140    0.02692
 11 Cu   -0.00938   -0.03172    0.00365
 12 Cu   -0.03811    0.08882    0.04264
 13 Cu    0.00115   -0.05871    0.01004
 14 Cu    0.01339   -0.00541   -0.01937
 15 Cu    0.02918    0.02547   -0.02964
 16 Cu   -0.04349   -0.04081   -0.02621
 17 Cu    0.03300   -0.01748    0.09737
 18 Cu   -0.02347    0.08011   -0.16220
 19 Cu   -0.05243   -0.10641   -0.06301
 20 Cu   -0.01560   -0.03884   -0.10864
 21 Cu    0.00819   -0.00865    0.09996
 22 Cu   -0.04163   -0.00228    0.02154
 23 Cu   -0.08687   -0.00748    0.03551
 24 Cu    0.08874    0.01274   -0.05366
 25 Cu   -0.04385    0.00341   -0.06999
 26 Cu    0.02918    0.01846   -0.04507
 27 Cu    0.03676    0.04299    0.10293
 28 Cu    0.06982   -0.04686   -0.01862
 29 Cu   -0.06247   -0.07324    0.08571
 30 Cu    0.02643   -0.04705   -0.14026
 31 Cu   -0.04571    0.04159   -0.10683
 32 Cu    0.01908    0.12276   -0.03456
 33 Cu   -0.09395    0.03601    0.05860
 34 Cu    0.02013    0.01360   -0.01295
 35 Cu   -0.03928   -0.02715    0.01366
 36 Cu   -0.02059   -0.02333    0.03487
 37 Cu    0.03603    0.02965   -0.02658
 38 Cu   -0.03630    0.07584   -0.03750
 39 Cu    0.06048    0.05376   -0.01411
 40 Cu    0.04377   -0.00083   -0.01407
 41 Cu   -0.03134    0.01584    0.16824
 42 Cu    0.02200    0.06077   -0.07192
 43 Cu    0.05067   -0.09105    0.00964
 44 Cu   -0.02633   -0.00861    0.16957
 45 Cu    0.02494    0.02255   -0.04870
 46 Cu    0.03101    0.02408    0.00813
 47 Cu   -0.02541    0.00519   -0.05951
 48 Cu    0.01711    0.03052    0.01043
 49 Cu   -0.02505   -0.02978   -0.15412
 50 Cu   -0.01319   -0.04942   -0.05263
 51 Cu    0.03689    0.01253   -0.05056
 52 Cu   -0.01238   -0.03715    0.03119
 53 Cu   -0.08994    0.00561   -0.07413
 54 Cl   -0.20610   -0.08336   -0.02492
 55 Cl    0.24090   -0.05384    0.12287
 56 Cl    0.14913    0.02100    0.02016
 57 Cl    0.14047    0.11466    0.03304
 58 Cl   -0.13416    0.13047   -0.06237
 59 Cl    0.14853    0.13466   -0.01988
 60 Cl   -0.09640   -0.17410   -0.05034
 61 Cl   -0.19006   -0.17397   -0.13903
 62 Cl   -0.15213   -0.05004    0.18126
 63 Cl   -0.29273    0.34835    0.08457
 64 Cl    0.29397   -0.34103    0.01177
 65 Cl    0.13663   -0.14377    0.03837
 66 Cl    0.37621    0.02522    0.07351
 67 Cl   -0.27222   -0.05789    0.04307
 68 Cl   -0.12472   -0.04654   -0.01551
 69 Cl    0.01912    0.07463   -0.00904

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.913602    1.847794   10.019058    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.571676    0.533659   11.875945    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.207102    0.535757   11.850536    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.874560    1.826332   13.694950    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.567307    0.504987   15.554395    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.180944    0.511991   15.542719    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.886275    1.809500   17.398426    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.533323    0.535332   19.267849    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.201860    0.500679   19.221692    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.556855    3.139275   11.830458    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.571611    3.122044   15.544657    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.677651    3.171115   19.298673    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.212076    1.851563    9.968132    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.806002    0.522635   11.844470    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.106102    1.829554   13.706854    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.804043    0.505988   15.557488    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.137428    1.825412   17.411132    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.813347    0.491536   19.190854    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.591279    1.861634    9.910235    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.431317    4.488331   10.034735    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191113    3.145625   11.856133    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.796350    3.129975   11.825204    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501693    1.827473   13.709944    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500116    4.441988   13.705554    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.180900    3.117308   15.549919    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807495    3.124937   15.556843    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.513826    1.828532   17.391993    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.492394    4.431025   17.396422    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.246395    3.106467   19.228336    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.914352    3.153171   19.309853    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.775014    4.449044    9.942130    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.833070    7.097202   10.002421    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.546994    5.735756   11.852289    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.156441    5.756242   11.865370    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.870569    4.433893   13.700345    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.871357    7.061314   13.698268    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.565390    5.731823   15.544275    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.174928    5.736337   15.547327    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.885738    4.417959   17.404431    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.870132    7.041830   17.398598    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.466506    5.683047   19.232068    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.109118    5.710963   19.300760    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.998954    4.365603    9.934901    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.121418    7.035040   10.022844    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.793821    5.746409   11.866435    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.103445    4.425982   13.706577    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109943    7.052620   13.698908    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.800053    5.744117   15.549614    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.101840    4.420139   17.399030    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.093170    7.039203   17.367396    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.757447    5.755941   19.230955    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.477859    7.096164   10.034566    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492953    7.057799   13.706348    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.466364    7.039821   17.400128    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.637642    4.274069   21.105994    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.078203    3.377842    8.145114    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.222618    5.925328    8.427224    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.087890    1.969958   21.103422    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.497731    7.935744   24.384175    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.653921    0.673771    8.124769    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.600616    5.666553    8.182756    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.500096    1.709325   20.812028    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.049331    6.946291   21.000631    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.221472   -0.146504    4.827978    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.149519    6.189717    4.651128    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.505060    1.501306   24.065568    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.269579    4.624539   21.146117    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.417220    3.001504    8.118597    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.171410    0.424577    8.438569    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.556107    7.209212   20.843747    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:14:08 -4670.813790  -2.20
iter:   2 01:15:02 -4670.419028  -3.17  -2.44
iter:   3 01:15:56 -4670.410607  -3.87  -2.68
iter:   4 01:16:49 -4670.366053c -4.22  -2.72
iter:   5 01:17:49 -4670.346024c -3.65  -2.83
iter:   6 01:18:42 -4670.336536c -4.34  -3.16
iter:   7 01:19:50 -4670.339100c -4.72  -3.34
iter:   8 01:20:43 -4670.335844c -5.05  -3.46
iter:   9 01:21:37 -4670.335936c -5.09  -3.64
iter:  10 01:22:41 -4670.336067c -5.88  -3.76
iter:  11 01:23:37 -4670.335657c -5.73  -3.82
iter:  12 01:24:30 -4670.335436c -6.24  -4.03c
iter:  13 01:25:22 -4670.335321c -6.37  -4.18c
iter:  14 01:26:15 -4670.335332c -6.57  -4.34c
iter:  15 01:27:17 -4670.335373c -6.98  -4.48c
iter:  16 01:28:10 -4670.335358c -7.85c -4.59c

Converged after 16 iterations.

Dipole moment: (-21.078169, -34.473633, -0.003450) |e|*Ang

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

Kinetic:       +558.589871
Potential:     -578.962336
External:        +0.000000
XC:            -4648.975762
Entropy (-ST):   -0.601131
Local:           -0.686566
--------------------------
Free energy:   -4670.635923
Extrapolated:  -4670.335358

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.23572    1.83304
  0   352     -0.17312    1.70890
  0   353     -0.12359    1.56307
  0   354     -0.04934    1.25996

  1   351     -0.20041    1.77045
  1   352      0.06370    0.70947
  1   353      0.08295    0.62403
  1   354      0.17684    0.30126


Fermi level: 0.00387

No gap

Forces in eV/Ang:
  0 Cu    0.06151   -0.04714    0.07198
  1 Cu    0.01749   -0.02074   -0.02547
  2 Cu    0.01292   -0.00770   -0.00681
  3 Cu    0.02780   -0.00488    0.04615
  4 Cu   -0.00235    0.02398   -0.05283
  5 Cu    0.00344   -0.00862   -0.01108
  6 Cu    0.01531    0.00877   -0.03170
  7 Cu    0.05049   -0.01663    0.11525
  8 Cu   -0.06608    0.01832   -0.08718
  9 Cu    0.00158    0.00831    0.01629
 10 Cu    0.00079    0.00423   -0.00727
 11 Cu    0.02670   -0.00373   -0.08208
 12 Cu   -0.03701   -0.04621    0.01201
 13 Cu   -0.00672    0.01590   -0.01130
 14 Cu   -0.00444   -0.01923    0.01257
 15 Cu    0.00887    0.00803   -0.03211
 16 Cu   -0.02858   -0.00107   -0.03401
 17 Cu    0.01609    0.00204    0.08270
 18 Cu   -0.02749   -0.04844   -0.07665
 19 Cu   -0.05014   -0.02520    0.01611
 20 Cu   -0.02724   -0.02566   -0.01637
 21 Cu    0.02309   -0.00837    0.03845
 22 Cu   -0.00454   -0.01800   -0.02982
 23 Cu   -0.06108   -0.01954    0.01499
 24 Cu    0.04545    0.03554   -0.03838
 25 Cu   -0.01551    0.01229   -0.02576
 26 Cu    0.02966   -0.02859   -0.00871
 27 Cu    0.01335    0.02637   -0.00622
 28 Cu    0.01818    0.00463    0.00263
 29 Cu   -0.02894   -0.01991    0.16796
 30 Cu    0.03107    0.03126   -0.10339
 31 Cu    0.00753    0.02463   -0.12250
 32 Cu    0.01394    0.02392   -0.04323
 33 Cu   -0.02297    0.01753   -0.05245
 34 Cu   -0.00100    0.00349   -0.00080
 35 Cu   -0.01694   -0.00903    0.04568
 36 Cu    0.01575    0.00984   -0.01022
 37 Cu    0.00737    0.01258   -0.01926
 38 Cu   -0.06553    0.02631    0.01491
 39 Cu    0.02024   -0.01642    0.00165
 40 Cu    0.00919    0.03871   -0.01730
 41 Cu    0.00094    0.10556    0.12186
 42 Cu   -0.01698    0.09331    0.03066
 43 Cu   -0.00658   -0.02746   -0.06553
 44 Cu   -0.03651    0.00617   -0.00132
 45 Cu    0.01736    0.02237    0.00515
 46 Cu    0.00290    0.02036    0.03477
 47 Cu   -0.03812   -0.01003   -0.05304
 48 Cu    0.07038    0.01633    0.02991
 49 Cu   -0.02225    0.01490   -0.00709
 50 Cu   -0.01829   -0.01933   -0.01175
 51 Cu    0.02743   -0.00872    0.12277
 52 Cu   -0.00664    0.00507    0.00547
 53 Cu   -0.02107    0.02326    0.03623
 54 Cl   -0.11107   -0.06191   -0.03594
 55 Cl    0.13766   -0.03335    0.05238
 56 Cl    0.02055   -0.05710   -0.00154
 57 Cl    0.04772   -0.10511    0.01792
 58 Cl    0.16380   -0.17649    0.00852
 59 Cl    0.09111   -0.03017    0.07821
 60 Cl    0.00447    0.03832   -0.02815
 61 Cl   -0.07819    0.03545   -0.02663
 62 Cl   -0.02253    0.01334    0.13299
 63 Cl   -0.03751    0.04475    0.05786
 64 Cl    0.04071   -0.04118    0.05125
 65 Cl   -0.15925    0.16393   -0.03062
 66 Cl    0.21207   -0.04656   -0.06048
 67 Cl   -0.18892    0.04265   -0.04221
 68 Cl    0.01057   -0.00518   -0.01267
 69 Cl   -0.09835    0.02446   -0.08168

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.921361    1.844764   10.009571    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.575287    0.532175   11.878716    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.217003    0.535160   11.850779    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878355    1.821173   13.696282    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.560050    0.501856   15.547143    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.183556    0.512593   15.539106    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.892182    1.813498   17.383263    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.533669    0.544486   19.278347    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.190595    0.503805   19.196182    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.563247    3.146190   11.834679    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569843    3.120580   15.546533    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.682851    3.176414   19.289750    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.209154    1.864143    9.977366    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.807731    0.517193   11.834983    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107816    1.829191   13.698096    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809898    0.510469   15.553672    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.135196    1.823169   17.410154    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.811214    0.494103   19.206556    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.588281    1.853832    9.896535    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.423023    4.476730   10.031965    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.190053    3.138803   11.839905    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.791738    3.127770   11.833499    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.499228    1.827469   13.711588    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.489671    4.440890   13.707292    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.187115    3.122288   15.543151    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806459    3.129589   15.545652    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.522015    1.836409   17.385875    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.494795    4.437019   17.407190    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.254631    3.113534   19.232656    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.908099    3.137953   19.319353    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.776292    4.453194    9.934736    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.832334    7.108799    9.963742    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.547396    5.752486   11.837552    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.141417    5.756938   11.861313    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.869818    4.432387   13.696253    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.864505    7.056942   13.698608    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.564235    5.727236   15.549854    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.174586    5.737331   15.543704    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.885877    4.430456   17.407711    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.871806    7.049358   17.405844    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.469495    5.687107   19.244648    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.110403    5.729316   19.327473    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.994453    4.370752    9.937164    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.121643    7.028912   10.009893    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.788073    5.745430   11.877240    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.108264    4.430915   13.696929    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115637    7.056889   13.700803    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.798151    5.744310   15.542845    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.102062    4.421029   17.404242    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.091170    7.040949   17.358849    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.752278    5.750851   19.228276    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.485024    7.095918   10.069513    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.491260    7.051977   13.709006    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.455475    7.040653   17.396709    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.573624    4.274404   21.105190    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.148572    3.358920    8.154940    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.261297    5.900861    8.425457    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.100153    1.941022   21.096968    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.495690    7.900917   24.345167    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.672985    0.648481    8.144934    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.594661    5.683159    8.186963    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.459660    1.710446   20.806717    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.032585    6.972942   21.030731    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.234126   -0.129053    4.880057    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.133727    6.178448    4.707387    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.514068    1.517293   24.035498    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.359478    4.617991   21.139547    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.338742    3.002877    8.117936    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.145303    0.432873    8.425010    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.567416    7.197418   20.848728    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:29:34 -4671.316754  -2.22
iter:   2 01:30:26 -4672.169231  -2.49  -2.27
iter:   3 01:31:24 -4670.487859  -3.12  -2.17
iter:   4 01:32:18 -4670.435219  -4.17  -2.72
iter:   5 01:33:10 -4670.415377c -3.98  -2.84
iter:   6 01:34:03 -4670.411219c -4.01  -2.99
iter:   7 01:34:57 -4670.407302c -4.64  -3.22
iter:   8 01:35:50 -4670.409197c -4.62  -3.31
iter:   9 01:36:43 -4670.407372c -5.76  -3.52
iter:  10 01:37:37 -4670.406208c -5.35  -3.65
iter:  11 01:38:30 -4670.405655c -5.07  -3.64
iter:  12 01:39:23 -4670.405409c -6.25  -3.92
iter:  13 01:40:15 -4670.405236c -6.32  -4.12c
iter:  14 01:41:09 -4670.405153c -6.31  -4.21c
iter:  15 01:42:02 -4670.405156c -7.43c -4.42c

Converged after 15 iterations.

Dipole moment: (-21.581107, -32.730278, -0.021238) |e|*Ang

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

Kinetic:       +557.728793
Potential:     -578.319393
External:        +0.000000
XC:            -4648.818628
Entropy (-ST):   -0.599852
Local:           -0.696001
--------------------------
Free energy:   -4670.705082
Extrapolated:  -4670.405156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.21915    1.83082
  0   352     -0.16150    1.71753
  0   353     -0.10603    1.55473
  0   354     -0.03126    1.24617

  1   351     -0.17884    1.75704
  1   352      0.08288    0.69108
  1   353      0.10085    0.61220
  1   354      0.18972    0.30708


Fermi level: 0.01901

No gap

Forces in eV/Ang:
  0 Cu    0.01648   -0.00943    0.05029
  1 Cu   -0.01432   -0.00702   -0.03929
  2 Cu    0.00269   -0.00361   -0.00470
  3 Cu    0.01584    0.02036    0.03615
  4 Cu    0.03235    0.03824   -0.03561
  5 Cu   -0.00983   -0.01190    0.00680
  6 Cu   -0.01979    0.02205    0.00790
  7 Cu    0.05869   -0.06971    0.01038
  8 Cu   -0.05332   -0.01470   -0.05688
  9 Cu   -0.00403   -0.00509   -0.02476
 10 Cu    0.00802    0.01852   -0.02894
 11 Cu   -0.00330   -0.04693   -0.01106
 12 Cu    0.00362   -0.04382    0.02659
 13 Cu    0.00653    0.04684   -0.00530
 14 Cu   -0.00654   -0.01277    0.03016
 15 Cu   -0.01572   -0.00629   -0.01955
 16 Cu   -0.00705    0.01426   -0.01907
 17 Cu    0.00886   -0.02607    0.03814
 18 Cu   -0.03270   -0.06434   -0.02366
 19 Cu   -0.01052   -0.01015    0.02065
 20 Cu   -0.02882   -0.00705    0.05631
 21 Cu    0.02346   -0.00242   -0.00921
 22 Cu    0.01643   -0.02004   -0.05457
 23 Cu   -0.02882   -0.01995   -0.03034
 24 Cu    0.00636    0.03900    0.00555
 25 Cu    0.01471    0.01747    0.01081
 26 Cu    0.01321   -0.04772    0.01077
 27 Cu   -0.00749    0.01156   -0.06210
 28 Cu   -0.02899    0.04270   -0.01976
 29 Cu    0.01145    0.04075    0.15755
 30 Cu    0.01703    0.00994   -0.11178
 31 Cu    0.06978   -0.10397    0.07615
 32 Cu    0.00169   -0.04037   -0.01543
 33 Cu    0.00766    0.00238   -0.05990
 34 Cu   -0.01127    0.00525    0.00814
 35 Cu    0.00899    0.00169    0.03743
 36 Cu    0.02168    0.03148   -0.03155
 37 Cu   -0.01115    0.00599    0.00369
 38 Cu   -0.02263    0.00552    0.02009
 39 Cu   -0.01597   -0.03897    0.00831
 40 Cu    0.00781    0.10397    0.05681
 41 Cu   -0.01092    0.06386    0.07829
 42 Cu   -0.01720    0.08061    0.05132
 43 Cu   -0.06479    0.05913    0.00316
 44 Cu   -0.01061   -0.00701   -0.04317
 45 Cu   -0.00035    0.01627    0.03814
 46 Cu   -0.01958    0.00383    0.02962
 47 Cu   -0.02826   -0.01949   -0.02379
 48 Cu    0.05128    0.00530    0.02021
 49 Cu    0.00493    0.01041    0.04380
 50 Cu    0.01097   -0.02556    0.05570
 51 Cu    0.00369   -0.04357   -0.00249
 52 Cu   -0.00813    0.03159   -0.02438
 53 Cu    0.00951    0.02420    0.04526
 54 Cl   -0.03978   -0.04652   -0.09328
 55 Cl    0.05690    0.01199    0.06746
 56 Cl   -0.02541   -0.06419    0.01277
 57 Cl    0.00864   -0.02898    0.03190
 58 Cl   -0.13439    0.13630   -0.05254
 59 Cl    0.03625    0.00439   -0.11718
 60 Cl    0.04013    0.04940   -0.11401
 61 Cl    0.00564    0.10718   -0.00107
 62 Cl   -0.00644   -0.02877    0.04370
 63 Cl    0.00972   -0.00505    0.03298
 64 Cl   -0.00310    0.00172    0.04403
 65 Cl    0.13529   -0.14569    0.04981
 66 Cl    0.07593    0.00696   -0.17902
 67 Cl   -0.08424    0.00995    0.04878
 68 Cl    0.04509    0.01739    0.02930
 69 Cl   -0.07711   -0.08509   -0.11452

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.925189    1.841957   10.008383    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.575571    0.531028   11.876459    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.222600    0.534439   11.849862    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.881780    1.820764   13.699989    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.559706    0.504056   15.540474    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.183953    0.511740   15.538225    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.892956    1.818282   17.375613    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.538724    0.544725   19.278671    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.180150    0.503169   19.181000    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.567043    3.149923   11.833322    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569668    3.121966   15.544557    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.684454    3.174732   19.285936    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.208419    1.867745    9.984936    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.809352    0.519235   11.828629    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108359    1.828039   13.695584    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811177    0.512267   15.550188    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.133597    1.823883   17.408413    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810022    0.490309   19.218032    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.583417    1.842759    9.887772    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.419244    4.470245   10.032943    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.186685    3.134461   11.836715    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.790965    3.126423   11.835628    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.499552    1.825442   13.706483    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.481534    4.438456   13.704026    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190668    3.128964   15.541158    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807781    3.134043   15.540665    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.527751    1.836276   17.384401    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495060    4.441543   17.407186    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.254695    3.121933   19.232084    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.906457    3.134284   19.339423    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.778275    4.455677    9.919832    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.839801    7.104965    9.955702    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.547751    5.756772   11.827912    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.134137    5.757056   11.852880    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.868285    4.432189   13.695245    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.862017    7.054814   13.701731    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.565469    5.728118   15.550398    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.173172    5.738551   15.543059    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.885587    4.438216   17.411897    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.870774    7.049602   17.410892    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.472488    5.700746   19.260341    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.109697    5.744575   19.349006    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.990367    4.379895    9.945260    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.114641    7.030836   10.006688    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.784416    5.744054   11.878635    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110669    4.435229   13.695573    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116646    7.059231   13.704143    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.794788    5.742430   15.537697    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.105649    4.421467   17.409357    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.090692    7.042991   17.359547    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.752158    5.746350   19.234678    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.489242    7.091071   10.082088    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.489446    7.052289   13.707355    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.451311    7.043291   17.399540    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.542780    4.267391   21.092919    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.185019    3.352854    8.168571    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.275677    5.882833    8.426521    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.110438    1.929930   21.096477    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.482856    7.884949   24.307206    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.688604    0.640572    8.140904    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.592461    5.692526    8.175183    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.443355    1.718659   20.803749    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.019591    6.980291   21.047899    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.242523   -0.119832    4.923515    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.124576    6.173192    4.754910    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.529974    1.518648   24.012276    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.408786    4.620191   21.115963    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.294340    2.999855    8.125115    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.139683    0.437258    8.421278    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.562660    7.182041   20.841178    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:43:25 -4670.583280  -2.60
iter:   2 01:44:18 -4670.521959  -3.48  -2.63
iter:   3 01:45:22 -4670.489900c -4.03  -2.82
iter:   4 01:46:15 -4670.453144c -4.39  -2.82
iter:   5 01:47:09 -4670.446920c -4.22  -3.07
iter:   6 01:48:02 -4670.446770c -4.56  -3.26
iter:   7 01:48:55 -4670.444840c -5.32  -3.40
iter:   8 01:49:48 -4670.443414c -5.54  -3.51
iter:   9 01:50:40 -4670.443125c -5.24  -3.66
iter:  10 01:51:34 -4670.443059c -6.05  -3.89
iter:  11 01:52:26 -4670.442998c -6.44  -4.02c
iter:  12 01:53:19 -4670.443032c -5.99  -4.02c
iter:  13 01:54:12 -4670.442820c -6.27  -4.14c
iter:  14 01:55:05 -4670.442815c -7.10  -4.44c
iter:  15 01:55:58 -4670.442813c -7.36  -4.53c
iter:  16 01:56:52 -4670.442809c -7.17  -4.64c
iter:  17 01:57:45 -4670.442850c -7.20  -4.74c
iter:  18 01:58:38 -4670.442838c -8.56c -4.93c

Converged after 18 iterations.

Dipole moment: (-21.409255, -32.245846, 0.002094) |e|*Ang

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

Kinetic:       +559.542867
Potential:     -579.729966
External:        +0.000000
XC:            -4649.257135
Entropy (-ST):   -0.597652
Local:           -0.699779
--------------------------
Free energy:   -4670.741664
Extrapolated:  -4670.442838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.20040    1.82855
  0   352     -0.14506    1.71959
  0   353     -0.08769    1.55110
  0   354     -0.01377    1.24525

  1   351     -0.15972    1.75310
  1   352      0.10326    0.67717
  1   353      0.11670    0.61833
  1   354      0.20767    0.30537


Fermi level: 0.03630

No gap

Forces in eV/Ang:
  0 Cu   -0.00632   -0.00000    0.04442
  1 Cu   -0.01519    0.00503   -0.01640
  2 Cu   -0.01860   -0.00554    0.00594
  3 Cu    0.00213    0.02394    0.00703
  4 Cu    0.02940    0.02456    0.00029
  5 Cu   -0.00754   -0.00332    0.01879
  6 Cu   -0.02330    0.02971    0.01603
  7 Cu    0.01498   -0.03574   -0.04635
  8 Cu    0.00193    0.01394   -0.02003
  9 Cu   -0.00948   -0.00916   -0.01980
 10 Cu    0.00919    0.02855   -0.01596
 11 Cu   -0.01577   -0.03585   -0.00754
 12 Cu   -0.00483   -0.06963   -0.03767
 13 Cu    0.01964    0.02469    0.00964
 14 Cu    0.00155    0.00196    0.01553
 15 Cu   -0.01806   -0.00548   -0.00048
 16 Cu   -0.00421    0.01182    0.00650
 17 Cu    0.00502    0.01175   -0.00091
 18 Cu   -0.01096   -0.03716    0.01034
 19 Cu    0.00503   -0.01848    0.04153
 20 Cu   -0.02165    0.00695    0.06032
 21 Cu    0.01745    0.00020   -0.01858
 22 Cu    0.02046   -0.00919   -0.03083
 23 Cu    0.00130   -0.00382   -0.04247
 24 Cu   -0.00357    0.01210    0.02391
 25 Cu    0.01488    0.00398    0.02502
 26 Cu   -0.00086   -0.02470    0.02630
 27 Cu    0.00226   -0.00047   -0.04575
 28 Cu   -0.01278    0.00997   -0.09572
 29 Cu    0.00980   -0.00130    0.04367
 30 Cu   -0.00633   -0.00440   -0.07642
 31 Cu    0.03409   -0.07492    0.08313
 32 Cu   -0.01306   -0.04717    0.01343
 33 Cu    0.01582   -0.01212   -0.01843
 34 Cu   -0.01375    0.01542   -0.00348
 35 Cu    0.01542    0.00585   -0.00453
 36 Cu    0.00312    0.02999   -0.01886
 37 Cu   -0.00695    0.01574    0.00978
 38 Cu   -0.01116    0.00183    0.02078
 39 Cu   -0.02501   -0.02332   -0.00295
 40 Cu   -0.01487    0.02420   -0.01282
 41 Cu   -0.01268    0.02672   -0.00308
 42 Cu    0.01923    0.10088   -0.01685
 43 Cu   -0.01672    0.03128   -0.01528
 44 Cu    0.00617   -0.00709   -0.02551
 45 Cu   -0.01401    0.00502    0.02014
 46 Cu   -0.02111   -0.00916   -0.00161
 47 Cu   -0.01303   -0.00661    0.00579
 48 Cu    0.03074    0.01380    0.02209
 49 Cu    0.01045   -0.01291    0.03853
 50 Cu   -0.00473    0.02129   -0.06587
 51 Cu   -0.00730   -0.03693   -0.05524
 52 Cu   -0.00701    0.02387   -0.03986
 53 Cu    0.01892    0.00244    0.01134
 54 Cl   -0.03394   -0.01373   -0.01542
 55 Cl    0.03153    0.01685    0.05041
 56 Cl   -0.03944   -0.04619   -0.01612
 57 Cl   -0.01618   -0.04622    0.06334
 58 Cl   -0.06050    0.06591   -0.02379
 59 Cl    0.03316   -0.01396   -0.09895
 60 Cl    0.01816    0.05337   -0.04946
 61 Cl    0.03075    0.07920    0.02117
 62 Cl    0.01664    0.02034    0.11680
 63 Cl    0.00256   -0.00140    0.02944
 64 Cl   -0.00093    0.00574    0.04202
 65 Cl    0.06122   -0.07537    0.04687
 66 Cl    0.05287    0.00493   -0.04063
 67 Cl   -0.03231   -0.01691    0.05797
 68 Cl    0.02948    0.03223    0.01372
 69 Cl   -0.04413   -0.08964   -0.03047

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.928672    1.840892   10.011991    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.574326    0.531154   11.875195    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.224623    0.532729   11.852318    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885494    1.824277   13.705211    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.562742    0.509286   15.534762    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.183969    0.510845   15.539167    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.892003    1.827177   17.367917    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.542821    0.541149   19.272117    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.171995    0.506556   19.168263    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.568968    3.151327   11.831929    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570894    3.128129   15.541564    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.682534    3.168394   19.284818    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.205154    1.859202    9.980682    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.813987    0.523251   11.826268    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.109357    1.828214   13.696212    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810205    0.513582   15.546734    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.131151    1.825595   17.405565    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810327    0.491280   19.230105    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.577529    1.830275    9.882468    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.415803    4.459862   10.036077    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.180960    3.131535   11.840824    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.792583    3.125632   11.836534    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502282    1.823426   13.699559    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.473572    4.435498   13.696049    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195068    3.136861   15.542371    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810072    3.138499   15.539434    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.531773    1.832981   17.385464    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495826    4.445800   17.402509    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.254632    3.129599   19.219726    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.904950    3.129136   19.355910    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.779288    4.455973    9.899780    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.848819    7.091335    9.956667    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.546159    5.755864   11.823091    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.129966    5.756392   11.845181    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.865355    4.434731   13.693395    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.861729    7.053716   13.703894    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.566448    5.732328   15.548478    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.171892    5.742526   15.543123    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.884019    4.446339   17.417697    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.867969    7.047730   17.412969    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.474517    5.715647   19.276664    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.106524    5.758222   19.366077    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.991749    4.404486    9.944588    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.109282    7.036306   10.001280    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.781270    5.741589   11.879828    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110798    4.439670   13.696453    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115066    7.060186   13.706824    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.789611    5.739774   15.533253    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.113022    4.425139   17.416058    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.090843    7.041809   17.361684    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.750253    5.746055   19.225664    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.492919    7.082487   10.082342    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.486498    7.055032   13.701798    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.449124    7.046032   17.401284    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.504049    4.261186   21.084165    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.228902    3.346189    8.185954    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.281031    5.857430    8.424831    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.121647    1.904521   21.102375    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.465787    7.861673   24.250124    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.712186    0.622051    8.127817    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.587680    5.716574    8.162115    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.434604    1.735513   20.802210    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.004498    7.002646   21.079531    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.253897   -0.105969    4.988443    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.110443    6.164243    4.828715    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.551309    1.524108   23.977275    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.467042    4.622216   21.093387    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.244842    2.993837    8.138821    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.138306    0.446408    8.417459    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.552157    7.154990   20.831075    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:00:02 -4670.538586  -2.46
iter:   2 02:00:55 -4670.535636  -3.62  -2.75
iter:   3 02:01:48 -4670.503908c -4.25  -2.81
iter:   4 02:02:40 -4670.481434c -4.03  -2.88
iter:   5 02:03:33 -4670.478971c -4.47  -3.15
iter:   6 02:04:26 -4670.477245c -4.36  -3.28
iter:   7 02:05:19 -4670.475310c -5.09  -3.46
iter:   8 02:06:11 -4670.474555c -5.28  -3.69
iter:   9 02:07:05 -4670.474525c -5.88  -3.84
iter:  10 02:07:59 -4670.474677c -6.09  -3.93
iter:  11 02:08:52 -4670.474533c -6.05  -3.92
iter:  12 02:09:45 -4670.474492c -6.53  -4.14c
iter:  13 02:10:38 -4670.474437c -6.84  -4.27c
iter:  14 02:11:32 -4670.474420c -6.95  -4.37c
iter:  15 02:12:26 -4670.474398c -7.38  -4.50c
iter:  16 02:13:19 -4670.474392c -8.13c -4.66c

Converged after 16 iterations.

Dipole moment: (-20.508712, -31.608960, 0.003130) |e|*Ang

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

Kinetic:       +560.147517
Potential:     -580.142230
External:        +0.000000
XC:            -4649.474300
Entropy (-ST):   -0.596134
Local:           -0.707312
--------------------------
Free energy:   -4670.772459
Extrapolated:  -4670.474392

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.19020    1.82888
  0   352     -0.13495    1.72032
  0   353     -0.07592    1.54633
  0   354     -0.00508    1.25332

  1   351     -0.14635    1.74664
  1   352      0.11431    0.67433
  1   353      0.12804    0.61436
  1   354      0.21812    0.30525


Fermi level: 0.04671

No gap

Forces in eV/Ang:
  0 Cu   -0.02105   -0.01155    0.04850
  1 Cu   -0.00131    0.00788   -0.01625
  2 Cu   -0.02795   -0.01034   -0.01009
  3 Cu   -0.00933    0.01595   -0.01531
  4 Cu    0.00799    0.00410    0.03196
  5 Cu   -0.00156    0.00775    0.01721
  6 Cu   -0.02822    0.01427    0.02221
  7 Cu   -0.02386    0.00793   -0.06834
  8 Cu    0.04133    0.02456    0.03993
  9 Cu   -0.02892   -0.00979   -0.03680
 10 Cu    0.00535    0.02795    0.00191
 11 Cu   -0.02454   -0.02503    0.04182
 12 Cu   -0.00651   -0.01727   -0.06493
 13 Cu    0.01121   -0.01319    0.00322
 14 Cu    0.01045    0.01537    0.00572
 15 Cu   -0.00911   -0.00058    0.01345
 16 Cu    0.00512    0.00661    0.02593
 17 Cu    0.01054    0.00304   -0.01400
 18 Cu    0.00903   -0.00326    0.04570
 19 Cu    0.02005   -0.02379    0.06187
 20 Cu   -0.00390    0.01322    0.03172
 21 Cu    0.02078    0.00519   -0.05097
 22 Cu    0.01347    0.00365    0.01375
 23 Cu    0.02877    0.01530   -0.01637
 24 Cu   -0.01157   -0.01581    0.01503
 25 Cu    0.00778   -0.01433    0.02148
 26 Cu   -0.00330   -0.00067    0.01473
 27 Cu    0.00929   -0.01412   -0.02624
 28 Cu   -0.01614    0.01569   -0.07063
 29 Cu    0.00796   -0.00762   -0.03660
 30 Cu   -0.01518   -0.00726   -0.00260
 31 Cu   -0.01727   -0.00381    0.05275
 32 Cu   -0.02009   -0.03060    0.01630
 33 Cu    0.01641   -0.02382    0.01404
 34 Cu   -0.00732    0.01970    0.00110
 35 Cu    0.01065    0.01206   -0.03383
 36 Cu   -0.01401    0.01898   -0.00462
 37 Cu   -0.00403    0.01625    0.00070
 38 Cu   -0.00200    0.00523    0.01200
 39 Cu   -0.03013    0.00616    0.00030
 40 Cu   -0.00625   -0.00564    0.02451
 41 Cu   -0.02470   -0.02773   -0.05151
 42 Cu    0.02519    0.00982   -0.02864
 43 Cu    0.03316    0.02858    0.02517
 44 Cu    0.01983    0.00475   -0.02671
 45 Cu   -0.02449   -0.01177    0.00097
 46 Cu   -0.01372   -0.01116   -0.02581
 47 Cu    0.00551    0.01379    0.02046
 48 Cu    0.00077    0.00085    0.00843
 49 Cu    0.02265   -0.00809    0.02502
 50 Cu    0.00041    0.01407   -0.06563
 51 Cu   -0.01535   -0.01225   -0.06839
 52 Cu    0.00070    0.00793   -0.02687
 53 Cu    0.00931   -0.00106   -0.03137
 54 Cl   -0.02913    0.01439   -0.04101
 55 Cl    0.01701    0.00938    0.05217
 56 Cl   -0.03209   -0.03840   -0.03280
 57 Cl   -0.02843    0.00213    0.03832
 58 Cl    0.01406   -0.01667    0.01627
 59 Cl    0.01934   -0.02222   -0.05896
 60 Cl    0.03069    0.00054   -0.04814
 61 Cl    0.01717    0.06096    0.00759
 62 Cl    0.02439   -0.02824    0.07559
 63 Cl    0.01253   -0.01535   -0.00083
 64 Cl   -0.00896    0.01787    0.01737
 65 Cl   -0.01670    0.00842    0.05795
 66 Cl    0.02941    0.02211   -0.01888
 67 Cl   -0.00581   -0.02124    0.04657
 68 Cl   -0.00495    0.06187    0.00323
 69 Cl    0.01783   -0.08142    0.01424

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.929314    1.839305   10.021098    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.573685    0.532116   11.872571    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.221552    0.530480   11.853106    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.886504    1.828572   13.707509    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.565485    0.513024   15.535192    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.183768    0.511122   15.541045    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.888333    1.832655   17.366904    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.542563    0.537771   19.265304    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.172582    0.511457   19.168620    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.565245    3.149721   11.827241    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572324    3.134778   15.540256    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.678633    3.160393   19.292227    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.202601    1.851070    9.968726    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.817295    0.524213   11.827084    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.110712    1.830128   13.699423    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808374    0.513829   15.546065    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.130574    1.827389   17.405499    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.812967    0.491469   19.237657    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.575804    1.825227    9.885508    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.415426    4.453031   10.042487    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.177389    3.131880   11.847798    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.797092    3.126142   11.831218    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505217    1.823004   13.698078    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.472675    4.435304   13.691235    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196447    3.139162   15.544369    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811651    3.138640   15.542121    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.532668    1.829420   17.386877    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497210    4.445890   17.395685    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.252771    3.134182   19.209013    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.905537    3.127973   19.361148    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.778227    4.455178    9.889652    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.850658    7.082142    9.962700    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.543066    5.750866   11.823966    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.131024    5.754185   11.843328    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.863274    4.438458   13.693171    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.863051    7.054940   13.702539    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.565718    5.736757   15.545727    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.171022    5.746249   15.542684    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.881770    4.450051   17.420872    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.863540    7.046573   17.412785    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.475289    5.724191   19.290008    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.100926    5.759523   19.368438    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.995275    4.418416    9.938627    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.110935    7.043851   10.001711    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.781642    5.740973   11.876867    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.107676    4.440025   13.698277    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.112277    7.059410   13.706062    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.786956    5.739634   15.532507    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.117947    4.427222   17.419363    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.093307    7.040088   17.364892    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.748947    5.746462   19.215456    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.492599    7.076779   10.073114    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.485078    7.057694   13.697025    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.449023    7.048127   17.398537    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.479981    4.259183   21.073362    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.254577    3.344584    8.200550    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.283131    5.841516    8.421958    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.121946    1.886733   21.108170    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.461106    7.854946   24.239983    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.725359    0.605572    8.115022    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.591763    5.734325    8.149832    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.427927    1.750796   20.799086    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.001671    7.014452   21.098859    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.257728   -0.103103    5.002763    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.105119    6.161226    4.850005    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.557938    1.527431   23.981460    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.498950    4.625763   21.077049    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.219325    2.990464    8.149994    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.132817    0.457761    8.418774    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.554036    7.133349   20.822006    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:14:43 -4670.522499  -2.95
iter:   2 02:15:36 -4670.528628  -3.94  -2.95
iter:   3 02:16:30 -4670.504198c -4.49  -2.94
iter:   4 02:17:24 -4670.494464c -4.80  -3.12
iter:   5 02:18:17 -4670.492497c -4.70  -3.34
iter:   6 02:19:16 -4670.492912c -4.96  -3.53
iter:   7 02:20:19 -4670.492222c -5.83  -3.69
iter:   8 02:21:19 -4670.491762c -5.91  -3.84
iter:   9 02:22:12 -4670.491777c -5.68  -4.00c
iter:  10 02:23:05 -4670.491713c -6.87  -4.15c
iter:  11 02:23:58 -4670.491681c -6.52  -4.21c
iter:  12 02:24:51 -4670.491675c -7.13  -4.46c
iter:  13 02:25:45 -4670.491644c -7.09  -4.61c
iter:  14 02:26:39 -4670.491643c -7.75c -4.77c

Converged after 14 iterations.

Dipole moment: (-20.028959, -31.538162, 0.007514) |e|*Ang

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

Kinetic:       +560.613366
Potential:     -580.482467
External:        +0.000000
XC:            -4649.612853
Entropy (-ST):   -0.595018
Local:           -0.712181
--------------------------
Free energy:   -4670.789152
Extrapolated:  -4670.491643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.18424    1.83080
  0   352     -0.12704    1.71858
  0   353     -0.06890    1.54696
  0   354      0.00057    1.26055

  1   351     -0.13702    1.74187
  1   352      0.12089    0.67705
  1   353      0.13699    0.60694
  1   354      0.22439    0.30767


Fermi level: 0.05391

No gap

Forces in eV/Ang:
  0 Cu   -0.02602   -0.00354    0.03500
  1 Cu   -0.00100    0.00188   -0.01355
  2 Cu   -0.01518   -0.00702   -0.00802
  3 Cu   -0.01445    0.00261   -0.02207
  4 Cu   -0.01205   -0.00534    0.03038
  5 Cu    0.00204    0.00953    0.00929
  6 Cu   -0.01827    0.00059    0.02500
  7 Cu   -0.01626    0.01824   -0.05141
  8 Cu    0.03113    0.00999    0.03863
  9 Cu   -0.02497   -0.00177   -0.02657
 10 Cu    0.00056    0.01578    0.01605
 11 Cu   -0.01141    0.00618    0.03667
 12 Cu   -0.00412    0.01069   -0.06494
 13 Cu    0.00309   -0.01752    0.00235
 14 Cu    0.01298    0.01204   -0.00888
 15 Cu    0.00338    0.00065    0.01365
 16 Cu    0.00303    0.00491    0.02842
 17 Cu    0.00602   -0.00110   -0.01230
 18 Cu    0.00773    0.01168    0.05614
 19 Cu    0.01246   -0.01285    0.05940
 20 Cu    0.00560    0.00784    0.00782
 21 Cu    0.01333   -0.00286   -0.03735
 22 Cu    0.00402    0.00757    0.02066
 23 Cu    0.03305    0.01788    0.01045
 24 Cu   -0.01243   -0.01719    0.00122
 25 Cu    0.00195   -0.01452    0.01307
 26 Cu    0.00024    0.01125    0.00860
 27 Cu    0.00730   -0.01302   -0.00419
 28 Cu   -0.01150    0.01532   -0.06177
 29 Cu   -0.00756   -0.01150   -0.08031
 30 Cu   -0.00315    0.00006    0.04478
 31 Cu   -0.02839    0.03682    0.00969
 32 Cu   -0.00925   -0.01372    0.00787
 33 Cu    0.00556   -0.01444    0.02037
 34 Cu   -0.00469    0.01225    0.00062
 35 Cu    0.00245    0.01436   -0.03453
 36 Cu   -0.01822    0.00871    0.00474
 37 Cu   -0.00448    0.00830   -0.00573
 38 Cu   -0.00591    0.00645    0.00502
 39 Cu   -0.01999    0.01711    0.00484
 40 Cu   -0.00923   -0.03193    0.02829
 41 Cu   -0.00934   -0.02601   -0.08296
 42 Cu    0.02357   -0.02045   -0.04658
 43 Cu    0.03887   -0.00125    0.00854
 44 Cu    0.01923    0.01204   -0.02317
 45 Cu   -0.01900   -0.01388   -0.01325
 46 Cu   -0.00455   -0.00387   -0.02718
 47 Cu    0.01588    0.02101    0.02077
 48 Cu   -0.00921   -0.00514    0.00485
 49 Cu    0.01764    0.00364    0.01689
 50 Cu   -0.00246    0.00749   -0.06967
 51 Cu   -0.01366   -0.00347   -0.04790
 52 Cu    0.00496   -0.00049   -0.00620
 53 Cu    0.00516   -0.00006   -0.02837
 54 Cl   -0.02594    0.00744   -0.03889
 55 Cl    0.01576   -0.00934    0.04592
 56 Cl   -0.01918   -0.03667   -0.04264
 57 Cl   -0.00883    0.00407    0.02687
 58 Cl    0.03551   -0.04824    0.00205
 59 Cl    0.01363   -0.01904   -0.02638
 60 Cl    0.00317   -0.01845   -0.01600
 61 Cl    0.01515    0.03210    0.02701
 62 Cl    0.00972   -0.02983    0.05514
 63 Cl    0.00193    0.00001    0.01860
 64 Cl    0.00258    0.00168    0.03586
 65 Cl   -0.03885    0.03333    0.03593
 66 Cl    0.02319    0.01788   -0.00024
 67 Cl    0.00003   -0.03045    0.02861
 68 Cl    0.00203    0.04928   -0.02122
 69 Cl    0.02070   -0.02511    0.04332

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.930233    1.837028   10.034163    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572767    0.533496   11.868806    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.217146    0.527255   11.854236    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.887953    1.834732   13.710805    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.569421    0.518385   15.535809    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.183480    0.511520   15.543738    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.883068    1.840513   17.365450    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.542192    0.532925   19.255530    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.173424    0.518488   19.169131    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.559904    3.147417   11.820516    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574375    3.144316   15.538379    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.673038    3.148915   19.302855    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.198940    1.839406    9.951576    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.822040    0.525592   11.828255    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112656    1.832873   13.704028    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805749    0.514183   15.545105    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.129746    1.829962   17.405404    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.816754    0.491740   19.248491    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.573329    1.817986    9.889869    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.414885    4.443232   10.051683    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.172266    3.132375   11.857802    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.803559    3.126873   11.823593    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.509428    1.822399   13.695954    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.471387    4.435025   13.684329    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.198425    3.142462   15.547235    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813917    3.138843   15.545975    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.533951    1.824312   17.388905    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499196    4.446019   17.385897    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.250103    3.140756   19.193644    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.906379    3.126304   19.368661    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.776705    4.454037    9.875123    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.853297    7.068955    9.971355    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.538628    5.743697   11.825220    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.132542    5.751020   11.840671    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.860290    4.443804   13.692850    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.864948    7.056695   13.700594    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.564671    5.743110   15.541780    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.169773    5.751589   15.542055    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.878544    4.455377   17.425426    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.857188    7.044914   17.412520    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.476398    5.736446   19.309149    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.092896    5.761388   19.371823    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.000334    4.438397    9.930075    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.113307    7.054674   10.002328    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.782175    5.740090   11.872619    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.103199    4.440533   13.700893    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108277    7.058298   13.704970    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.783146    5.739431   15.531437    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.125012    4.430210   17.424103    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.096840    7.037620   17.369494    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.747074    5.747045   19.200813    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.492139    7.068591   10.059876    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.483041    7.061512   13.690178    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.448879    7.051133   17.394598    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.445456    4.256310   21.057865    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.291405    3.342281    8.221488    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.286143    5.818688    8.417837    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.122375    1.861217   21.116482    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.454392    7.845297   24.225438    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.744256    0.581932    8.096668    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.597621    5.759787    8.132212    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.418349    1.772720   20.794606    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.997615    7.031387   21.126584    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.263224   -0.098993    5.023303    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.097482    6.156898    4.880544    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.567447    1.532199   23.987463    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.544720    4.630852   21.053613    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.182723    2.985624    8.166022    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.124944    0.474047    8.420660    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.556731    7.102307   20.808997    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:28:03 -4670.539596  -2.64
iter:   2 02:28:57 -4670.532606  -3.79  -2.85
iter:   3 02:29:50 -4670.530554c -4.29  -2.90
iter:   4 02:30:52 -4670.504093c -4.36  -2.93
iter:   5 02:32:04 -4670.499218c -4.47  -3.19
iter:   6 02:33:01 -4670.499902c -4.69  -3.38
iter:   7 02:33:55 -4670.499292c -5.56  -3.56
iter:   8 02:35:05 -4670.497958c -5.42  -3.69
iter:   9 02:36:35 -4670.498026c -5.47  -3.87
iter:  10 02:37:35 -4670.497899c -6.61  -4.01c
iter:  11 02:38:29 -4670.497819c -6.45  -4.08c
iter:  12 02:39:22 -4670.497777c -6.70  -4.25c
iter:  13 02:40:15 -4670.497759c -7.02  -4.49c
iter:  14 02:41:08 -4670.497759c -7.76c -4.64c

Converged after 14 iterations.

Dipole moment: (-18.951033, -31.398565, 0.014875) |e|*Ang

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

Kinetic:       +561.406785
Potential:     -581.071767
External:        +0.000000
XC:            -4649.821980
Entropy (-ST):   -0.593502
Local:           -0.714046
--------------------------
Free energy:   -4670.794510
Extrapolated:  -4670.497759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.17726    1.83445
  0   352     -0.11647    1.71564
  0   353     -0.05993    1.54829
  0   354      0.00744    1.27208

  1   351     -0.12536    1.73665
  1   352      0.12825    0.68601
  1   353      0.15001    0.59154
  1   354      0.23236    0.31128


Fermi level: 0.06326

No gap

Forces in eV/Ang:
  0 Cu   -0.03286    0.00870    0.01213
  1 Cu   -0.00139   -0.00734   -0.00940
  2 Cu    0.00479   -0.00189   -0.00596
  3 Cu   -0.02235   -0.01700   -0.03167
  4 Cu   -0.04061   -0.01699    0.02668
  5 Cu    0.00792    0.01307   -0.00182
  6 Cu   -0.00321   -0.01953    0.02677
  7 Cu   -0.00560    0.03268   -0.02884
  8 Cu    0.01631   -0.01201    0.03308
  9 Cu   -0.01793    0.00961   -0.01122
 10 Cu   -0.00637   -0.00217    0.03456
 11 Cu    0.00639    0.04798    0.02990
 12 Cu   -0.00036    0.04418   -0.06744
 13 Cu   -0.00938   -0.02282    0.00043
 14 Cu    0.01604    0.00706   -0.02951
 15 Cu    0.02063    0.00305    0.01157
 16 Cu    0.00011    0.00150    0.03143
 17 Cu   -0.00046   -0.00575   -0.00877
 18 Cu    0.00508    0.03455    0.06963
 19 Cu    0.00093    0.00285    0.05281
 20 Cu    0.01970   -0.00142   -0.02847
 21 Cu    0.00125   -0.01561   -0.01536
 22 Cu   -0.00846    0.01308    0.02956
 23 Cu    0.04015    0.02058    0.04795
 24 Cu   -0.01464   -0.02099   -0.01908
 25 Cu   -0.00513   -0.01607   -0.00200
 26 Cu    0.00461    0.02692   -0.00104
 27 Cu    0.00386   -0.01183    0.02602
 28 Cu   -0.00467    0.01409   -0.04739
 29 Cu   -0.02881   -0.01784   -0.13779
 30 Cu    0.01487    0.01125    0.10928
 31 Cu   -0.04466    0.09352   -0.05056
 32 Cu    0.00600    0.01197   -0.00593
 33 Cu   -0.00890   -0.00046    0.02806
 34 Cu   -0.00107    0.00092    0.00116
 35 Cu   -0.01006    0.01951   -0.03535
 36 Cu   -0.02484   -0.00645    0.01680
 37 Cu   -0.00616   -0.00334   -0.01596
 38 Cu   -0.01090    0.00745   -0.00828
 39 Cu   -0.00496    0.03399    0.01145
 40 Cu   -0.01360   -0.06651    0.03193
 41 Cu    0.01143   -0.02278   -0.12623
 42 Cu    0.02102   -0.05905   -0.07300
 43 Cu    0.04654   -0.04440   -0.01467
 44 Cu    0.01784    0.02327   -0.01959
 45 Cu   -0.01160   -0.01789   -0.03295
 46 Cu    0.00914    0.00710   -0.02954
 47 Cu    0.03214    0.03185    0.01915
 48 Cu   -0.02326   -0.01412   -0.00187
 49 Cu    0.01009    0.02236    0.00337
 50 Cu   -0.00367   -0.00474   -0.07279
 51 Cu   -0.01019    0.00869   -0.01830
 52 Cu    0.01081   -0.01234    0.02273
 53 Cu   -0.00049    0.00352   -0.02365
 54 Cl   -0.02602    0.00369   -0.03017
 55 Cl    0.01668   -0.03616    0.03891
 56 Cl   -0.00644   -0.03968   -0.04586
 57 Cl    0.01390    0.02072    0.01556
 58 Cl    0.05450   -0.07408    0.00598
 59 Cl    0.00938    0.00013    0.01798
 60 Cl   -0.03746   -0.05830    0.03680
 61 Cl    0.02804   -0.00344    0.05939
 62 Cl   -0.01388   -0.03948    0.03056
 63 Cl   -0.01847    0.02747    0.01595
 64 Cl    0.02529   -0.02774    0.02967
 65 Cl   -0.06026    0.05924    0.03246
 66 Cl    0.01811    0.00444    0.02207
 67 Cl    0.00450   -0.03757    0.01273
 68 Cl    0.01804    0.03695   -0.04539
 69 Cl    0.01583    0.04364    0.08967

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.926188    1.836946   10.036639    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572549    0.533254   11.867189    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.216721    0.526697   11.853145    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885850    1.834298   13.707954    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.566530    0.517449   15.538662    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184003    0.512801   15.543858    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.881696    1.839906   17.368281    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.542205    0.535557   19.252239    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.174856    0.517023   19.174169    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.557749    3.148116   11.818275    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574052    3.145339   15.540869    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.672486    3.152271   19.304944    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.198923    1.842864    9.945655    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.821626    0.524202   11.828401    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114276    1.834128   13.701816    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807088    0.514437   15.546207    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.129994    1.831022   17.408329    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.816747    0.489913   19.250372    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.573436    1.819233    9.897840    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.416294    4.443875   10.056933    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.173686    3.132480   11.857082    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.804246    3.125445   11.820612    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.509461    1.823675   13.698393    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.475633    4.436988   13.687331    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196545    3.140956   15.546452    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814143    3.137592   15.546399    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.534401    1.826217   17.389184    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499635    4.444869   17.386354    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.248142    3.142773   19.189103    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.904215    3.124667   19.357393    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.777700    4.455303    9.884179    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.850523    7.075326    9.968596    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.538541    5.743099   11.825273    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.132538    5.750218   11.842670    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.859810    4.444348   13.693304    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.864553    7.058840   13.696986    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.562377    5.743415   15.542797    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.168813    5.751693   15.540843    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.877902    4.456687   17.425243    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.855348    7.047602   17.413546    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.475242    5.731686   19.312056    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.093391    5.760209   19.361025    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.003020    4.433865    9.925257    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.116935    7.052318   10.000830    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.784177    5.742091   11.869625    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.101502    4.438807   13.698562    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108541    7.058531   13.702066    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.786034    5.742207   15.533536    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.123151    4.428948   17.424175    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.098575    7.039381   17.371304    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.747354    5.747338   19.194363    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.490852    7.068120   10.054539    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.483901    7.061045   13.691401    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.449747    7.051683   17.392110    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.442235    4.255815   21.052684    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.293310    3.340435    8.226672    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.279177    5.814276    8.413234    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.125162    1.863399   21.119547    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.453020    7.838978   24.209940    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.748952    0.581061    8.094088    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.593258    5.755360    8.132121    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.426971    1.774567   20.800154    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.994144    7.028024   21.131274    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.264178   -0.096448    5.039913    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.096171    6.154682    4.901220    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.568029    1.534814   23.977871    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.548120    4.632768   21.051655    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.181792    2.980467    8.169161    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.131548    0.477194    8.416729    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.553209    7.103649   20.814370    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:42:32 -4670.530187  -3.33
iter:   2 02:43:26 -4670.522159  -4.59  -3.10
iter:   3 02:44:19 -4670.520752c -4.74  -3.17
iter:   4 02:45:28 -4670.512546c -4.39  -3.22
iter:   5 02:46:42 -4670.510793c -5.35  -3.55
iter:   6 02:47:38 -4670.510777c -5.39  -3.69
iter:   7 02:48:32 -4670.510718c -5.86  -3.90
iter:   8 02:49:25 -4670.510681c -6.51  -4.06c
iter:   9 02:50:18 -4670.510477c -6.16  -4.18c
iter:  10 02:51:11 -4670.510450c -7.10  -4.36c
iter:  11 02:52:05 -4670.510444c -7.58c -4.44c

Converged after 11 iterations.

Dipole moment: (-18.922830, -30.891678, 0.005590) |e|*Ang

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

Kinetic:       +560.273376
Potential:     -580.126474
External:        +0.000000
XC:            -4649.615522
Entropy (-ST):   -0.594218
Local:           -0.744715
--------------------------
Free energy:   -4670.807553
Extrapolated:  -4670.510444

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.18288    1.83463
  0   352     -0.12252    1.71700
  0   353     -0.06641    1.55174
  0   354      0.00245    1.26972

  1   351     -0.13171    1.73860
  1   352      0.12313    0.68435
  1   353      0.14368    0.59502
  1   354      0.22529    0.31545


Fermi level: 0.05777

No gap

Forces in eV/Ang:
  0 Cu    0.00110   -0.00776    0.00008
  1 Cu   -0.00160   -0.01156   -0.01161
  2 Cu    0.00244    0.00026   -0.00606
  3 Cu   -0.01498   -0.01650   -0.01486
  4 Cu   -0.02411   -0.00526    0.00894
  5 Cu    0.00387    0.01253   -0.00174
  6 Cu    0.00946   -0.01771    0.01526
  7 Cu    0.00503    0.02282    0.01951
  8 Cu    0.01173    0.00166    0.04778
  9 Cu   -0.00907    0.00551    0.00483
 10 Cu   -0.00499   -0.01053    0.02225
 11 Cu    0.00071    0.02836    0.04140
 12 Cu   -0.00353    0.03341   -0.05199
 13 Cu   -0.00624   -0.00888   -0.00050
 14 Cu    0.00582    0.00074   -0.01476
 15 Cu    0.01133    0.00219    0.00034
 16 Cu    0.00174   -0.00203    0.01304
 17 Cu   -0.00026   -0.00878    0.01607
 18 Cu   -0.01621    0.01847    0.04266
 19 Cu   -0.00988    0.01720    0.01503
 20 Cu    0.01233   -0.00427   -0.00429
 21 Cu    0.00089   -0.00768    0.00933
 22 Cu   -0.00803    0.00793    0.01643
 23 Cu    0.02048    0.01107    0.03559
 24 Cu   -0.01134   -0.01267   -0.01410
 25 Cu   -0.00411   -0.00832   -0.00415
 26 Cu   -0.00834    0.00739    0.00113
 27 Cu   -0.00455   -0.00266   -0.00171
 28 Cu    0.01694   -0.02054   -0.00807
 29 Cu   -0.03070    0.00359   -0.06997
 30 Cu    0.02506    0.00459    0.06207
 31 Cu   -0.01775    0.05504   -0.03857
 32 Cu    0.00684    0.01439   -0.00796
 33 Cu   -0.00115    0.01402    0.01590
 34 Cu    0.00104   -0.00474    0.00439
 35 Cu   -0.00762    0.01074   -0.00856
 36 Cu   -0.01145   -0.00352    0.00739
 37 Cu   -0.00528   -0.00430   -0.00964
 38 Cu   -0.01751    0.00486   -0.02416
 39 Cu   -0.00160    0.01679    0.00609
 40 Cu   -0.01000   -0.03875    0.04286
 41 Cu    0.02639   -0.00207   -0.07638
 42 Cu    0.00732   -0.04758   -0.04812
 43 Cu    0.01696   -0.02650   -0.02137
 44 Cu    0.00770    0.01328   -0.01296
 45 Cu   -0.00088   -0.00786   -0.01781
 46 Cu    0.00812    0.00823   -0.00868
 47 Cu    0.02062    0.01961    0.01479
 48 Cu   -0.00824   -0.00265   -0.01147
 49 Cu    0.00586    0.02342   -0.00016
 50 Cu   -0.01657   -0.00111   -0.01032
 51 Cu   -0.00531    0.00895   -0.03245
 52 Cu    0.00649   -0.00496    0.02262
 53 Cu   -0.00043    0.00681   -0.01263
 54 Cl   -0.00350    0.01751   -0.05000
 55 Cl    0.00269   -0.03957    0.04146
 56 Cl    0.01111   -0.05168    0.01115
 57 Cl    0.00543    0.00291   -0.01989
 58 Cl   -0.00795    0.00300   -0.00741
 59 Cl   -0.01752    0.00674   -0.02072
 60 Cl   -0.01010   -0.04311    0.00072
 61 Cl   -0.00297    0.02814   -0.01221
 62 Cl    0.00454   -0.02626   -0.00043
 63 Cl    0.00819   -0.00922    0.02222
 64 Cl    0.00336    0.00468    0.04328
 65 Cl    0.00337   -0.02137    0.03955
 66 Cl   -0.01542   -0.02231   -0.05344
 67 Cl    0.01255    0.01858    0.02713
 68 Cl    0.01457    0.03345    0.01042
 69 Cl    0.01355    0.01078    0.00877

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.921984    1.836860   10.039213    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572323    0.533004   11.865509    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.216280    0.526117   11.852011    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883664    1.833848   13.704991    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.563525    0.516477   15.541628    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184546    0.514131   15.543982    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.880270    1.839275   17.371223    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.542219    0.538293   19.248819    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.176345    0.515499   19.179404    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.555509    3.148842   11.815947    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573717    3.146402   15.543457    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.671912    3.155760   19.307115    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.198907    1.846457    9.939502    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.821196    0.522758   11.828552    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115960    1.835433   13.699518    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808479    0.514701   15.547353    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.130251    1.832124   17.411369    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.816739    0.488015   19.252326    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.573547    1.820530    9.906125    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.417757    4.444543   10.062389    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.175161    3.132591   11.856334    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.804960    3.123961   11.817514    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.509494    1.825002   13.700927    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.480046    4.439027   13.690450    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194590    3.139391   15.545639    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814377    3.136292   15.546838    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.534869    1.828198   17.389475    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.500091    4.443674   17.386828    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.246104    3.144869   19.184384    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.901966    3.122967   19.345681    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.778734    4.456618    9.893590    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.847641    7.081948    9.965728    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.538450    5.742477   11.825329    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.132533    5.749385   11.844747    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.859311    4.444914   13.693777    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.864141    7.061068   13.693235    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.559992    5.743732   15.543854    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.167815    5.751801   15.539583    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.877236    4.458048   17.425052    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.853436    7.050396   17.414612    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.474041    5.726739   19.315077    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.093905    5.758983   19.349803    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.005812    4.429154    9.920250    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.120706    7.049870    9.999272    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786257    5.744170   11.866513    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.099738    4.437013   13.696140    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108815    7.058772   13.699049    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.789036    5.745091   15.535717    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.121218    4.427636   17.424249    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.100378    7.041212   17.373186    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.747644    5.747643   19.187659    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.489515    7.067631   10.048991    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.484795    7.060560   13.692672    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.450648    7.052255   17.389525    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.438887    4.255301   21.047300    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.295289    3.338517    8.232059    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.271937    5.809690    8.408451    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.128059    1.865666   21.122732    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.451593    7.832411   24.193834    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.753832    0.580156    8.091407    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.588725    5.750758    8.132027    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.435932    1.776488   20.805919    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.990537    7.024528   21.136148    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.265170   -0.093802    5.057175    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.094808    6.152379    4.922709    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.568634    1.537532   23.967902    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.551653    4.634759   21.049620    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.180824    2.975107    8.172423    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.138411    0.480465    8.412642    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.549547    7.105044   20.819954    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:53:30 -4670.561875  -3.26
iter:   2 02:54:23 -4670.566326  -4.04  -2.98
iter:   3 02:55:17 -4670.525297c -4.56  -2.93
iter:   4 02:56:10 -4670.517257c -4.18  -3.22
iter:   5 02:57:26 -4670.516584c -5.53  -3.52
iter:   6 02:58:33 -4670.516153c -5.14  -3.62
iter:   7 02:59:31 -4670.516046c -5.83  -3.84
iter:   8 03:00:23 -4670.515859c -5.81  -3.98
iter:   9 03:01:16 -4670.515808c -6.58  -4.10c
iter:  10 03:02:09 -4670.515705c -6.79  -4.10c
iter:  11 03:03:02 -4670.515634c -6.88  -4.31c
iter:  12 03:03:55 -4670.515593c -7.00  -4.42c
iter:  13 03:04:47 -4670.515595c -7.80c -4.70c

Converged after 13 iterations.

Dipole moment: (-18.898007, -30.368478, -0.003602) |e|*Ang

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

Kinetic:       +559.243473
Potential:     -579.315074
External:        +0.000000
XC:            -4649.415053
Entropy (-ST):   -0.594864
Local:           -0.731509
--------------------------
Free energy:   -4670.813027
Extrapolated:  -4670.515595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.18950    1.83518
  0   352     -0.12937    1.71841
  0   353     -0.07342    1.55432
  0   354     -0.00328    1.26724

  1   351     -0.13911    1.74116
  1   352      0.11726    0.68259
  1   353      0.13651    0.59882
  1   354      0.21734    0.31997


Fermi level: 0.05150

No gap

Forces in eV/Ang:
  0 Cu    0.02890   -0.02378   -0.00470
  1 Cu   -0.00390   -0.01528   -0.01788
  2 Cu    0.00160    0.00095   -0.00722
  3 Cu   -0.00988   -0.01539   -0.00570
  4 Cu   -0.01068    0.00522   -0.00834
  5 Cu    0.00070    0.01117   -0.00484
  6 Cu    0.01886   -0.01622    0.00554
  7 Cu    0.01275    0.01729    0.06050
  8 Cu    0.00961    0.01323    0.06108
  9 Cu   -0.00198    0.00303    0.01770
 10 Cu   -0.00644   -0.01836    0.00826
 11 Cu   -0.00498    0.00759    0.05168
 12 Cu   -0.00563    0.02244   -0.03930
 13 Cu   -0.00445    0.00230   -0.00243
 14 Cu   -0.00351   -0.00530   -0.00700
 15 Cu    0.00354    0.00310   -0.01102
 16 Cu    0.00007   -0.00648   -0.00342
 17 Cu    0.00041   -0.01484    0.03935
 18 Cu   -0.03354    0.00188    0.02576
 19 Cu   -0.01674    0.03076   -0.01501
 20 Cu    0.00452   -0.00683    0.01833
 21 Cu    0.00278   -0.00168    0.03150
 22 Cu   -0.00647    0.00291   -0.00287
 23 Cu    0.00469    0.00221    0.01833
 24 Cu   -0.00731   -0.00371   -0.01027
 25 Cu   -0.00204   -0.00053   -0.00465
 26 Cu   -0.01661   -0.01039    0.00266
 27 Cu   -0.01103    0.00531   -0.03106
 28 Cu    0.03481   -0.05036    0.02326
 29 Cu   -0.03270    0.02045   -0.01901
 30 Cu    0.03275    0.00086    0.02855
 31 Cu    0.00570    0.02477   -0.02507
 32 Cu    0.00841    0.01851   -0.01013
 33 Cu    0.00448    0.02943    0.00632
 34 Cu    0.00150   -0.00949   -0.00088
 35 Cu   -0.00704    0.00316    0.00917
 36 Cu   -0.00033    0.00052   -0.00495
 37 Cu   -0.00430   -0.00412   -0.00333
 38 Cu   -0.02537    0.00324   -0.03927
 39 Cu    0.00309    0.00465    0.00090
 40 Cu   -0.00759   -0.00983    0.05310
 41 Cu    0.03848    0.01622   -0.04108
 42 Cu   -0.00488   -0.03758   -0.02497
 43 Cu   -0.00814   -0.01293   -0.02559
 44 Cu    0.00130    0.00501   -0.00889
 45 Cu    0.00829    0.00220   -0.00893
 46 Cu    0.00879    0.00883    0.00342
 47 Cu    0.01096    0.00769    0.00855
 48 Cu    0.00461    0.00642   -0.02099
 49 Cu    0.00220    0.02436   -0.00203
 50 Cu   -0.02607    0.00215    0.03954
 51 Cu   -0.00208    0.01011   -0.04541
 52 Cu    0.00291    0.00196    0.01758
 53 Cu   -0.00232    0.00919   -0.00425
 54 Cl    0.00431    0.01786   -0.05335
 55 Cl    0.00168   -0.03560    0.04282
 56 Cl    0.03263   -0.05194    0.04586
 57 Cl    0.00063   -0.01960   -0.03497
 58 Cl   -0.05803    0.06506   -0.01194
 59 Cl   -0.02933   -0.00150   -0.03856
 60 Cl    0.00163   -0.02039   -0.01998
 61 Cl   -0.02616    0.03773   -0.04837
 62 Cl    0.00849   -0.00372   -0.01133
 63 Cl    0.02997   -0.03688    0.00719
 64 Cl   -0.01885    0.03442    0.03372
 65 Cl    0.05397   -0.08316    0.05398
 66 Cl   -0.02916   -0.02657   -0.08562
 67 Cl    0.00591    0.04386    0.03228
 68 Cl    0.00319    0.02125    0.04275
 69 Cl    0.02349   -0.00119   -0.03073

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.921978    1.835429   10.043986    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.570797    0.531035   11.860142    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.215445    0.525377   11.850673    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.880468    1.832591   13.701852    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.560374    0.517115   15.543735    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184858    0.516776   15.544622    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.879199    1.838261   17.376153    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.543139    0.539054   19.251832    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.179853    0.517237   19.187186    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.551217    3.148871   11.813746    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573345    3.147142   15.546623    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.670005    3.156844   19.318136    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.197649    1.848791    9.923682    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.821794    0.521629   11.828388    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117569    1.836341   13.697765    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809674    0.515166   15.547229    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.131093    1.832443   17.414562    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.817528    0.488331   19.259816    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.569400    1.820825    9.918540    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.416349    4.444901   10.066366    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.176172    3.132398   11.860646    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.807769    3.122554   11.815980    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.510029    1.826407   13.702845    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.485148    4.441349   13.694471    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191742    3.137743   15.543840    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815160    3.134769   15.548329    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.533443    1.828259   17.390318    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499306    4.442573   17.380976    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.248108    3.143653   19.180363    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.896295    3.123528   19.331297    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.783254    4.457904    9.904347    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.845285    7.086690    9.960589    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.537867    5.742555   11.824170    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.133420    5.751023   11.847081    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.858062    4.445550   13.693349    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.863565    7.064069   13.689875    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.557610    5.745573   15.542938    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.165724    5.752464   15.537506    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.872319    4.460096   17.422175    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.850293    7.052840   17.416193    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.471636    5.723410   19.329182    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.097284    5.759193   19.332889    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.008875    4.425742    9.909098    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.124545    7.050844    9.993381    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.789132    5.746727   11.860323    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.097747    4.435594   13.693327    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108903    7.059846   13.696171    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.792452    5.749062   15.538849    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.122504    4.428263   17.423333    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.103739    7.045162   17.376389    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.743607    5.747572   19.180307    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.487965    7.066814   10.039579    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.485717    7.061131   13.693791    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.450675    7.054329   17.385713    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.422438    4.259452   21.034810    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.310992    3.329641    8.245812    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.276018    5.792252    8.407082    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.127096    1.851667   21.121619    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.446949    7.827760   24.183114    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.755025    0.565417    8.083587    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.589499    5.756861    8.129208    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.432585    1.789654   20.805968    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.991445    7.031962   21.145101    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.269496   -0.091159    5.071474    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.090677    6.148930    4.945734    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.574860    1.536823   23.973726    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.564836    4.632429   21.033584    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.169042    2.976895    8.182007    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.136826    0.492343    8.413064    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.556147    7.097831   20.821243    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:06:11 -4670.557833  -3.03
iter:   2 03:07:03 -4670.535256  -4.03  -2.92
iter:   3 03:07:56 -4670.535567c -4.77  -3.16
iter:   4 03:08:48 -4670.531050c -5.03  -3.16
iter:   5 03:09:41 -4670.527273c -4.55  -3.27
iter:   6 03:10:33 -4670.526841c -5.15  -3.59
iter:   7 03:11:26 -4670.526975c -5.56  -3.74
iter:   8 03:12:19 -4670.526394c -6.02  -3.85
iter:   9 03:13:11 -4670.526329c -6.01  -4.03c
iter:  10 03:14:04 -4670.526350c -6.66  -4.22c
iter:  11 03:14:58 -4670.526349c -6.87  -4.27c
iter:  12 03:15:51 -4670.526353c -6.83  -4.32c
iter:  13 03:16:44 -4670.526335c -7.73c -4.62c

Converged after 13 iterations.

Dipole moment: (-18.484486, -30.025083, -0.001702) |e|*Ang

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

Kinetic:       +560.638308
Potential:     -580.450623
External:        +0.000000
XC:            -4649.706294
Entropy (-ST):   -0.594002
Local:           -0.710725
--------------------------
Free energy:   -4670.823336
Extrapolated:  -4670.526335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.17937    1.83567
  0   352     -0.12063    1.72254
  0   353     -0.06392    1.55763
  0   354      0.00835    1.26179

  1   351     -0.12717    1.73781
  1   352      0.12811    0.68078
  1   353      0.14881    0.59114
  1   354      0.22556    0.32602


Fermi level: 0.06196

No gap

Forces in eV/Ang:
  0 Cu    0.02134   -0.01216   -0.00006
  1 Cu   -0.00442   -0.00815   -0.01713
  2 Cu    0.00242   -0.00924   -0.00196
  3 Cu   -0.00414   -0.01351    0.00530
  4 Cu    0.00458    0.00771   -0.01840
  5 Cu   -0.00331    0.00540   -0.00960
  6 Cu    0.01723   -0.00849   -0.00349
  7 Cu    0.02658   -0.01267    0.02528
  8 Cu   -0.00869   -0.00695    0.03829
  9 Cu    0.01203   -0.00360    0.01639
 10 Cu   -0.00488   -0.02383   -0.01148
 11 Cu    0.00662    0.00737    0.01112
 12 Cu   -0.00113    0.00628   -0.01494
 13 Cu   -0.00417    0.01286   -0.01127
 14 Cu   -0.00922   -0.00893   -0.00013
 15 Cu   -0.00483    0.00537   -0.01355
 16 Cu    0.00025   -0.01029   -0.00764
 17 Cu    0.00280   -0.02325    0.02783
 18 Cu   -0.03607   -0.00385    0.02496
 19 Cu   -0.00233    0.02678   -0.00215
 20 Cu    0.00128    0.00179    0.02271
 21 Cu   -0.00567    0.01184    0.03455
 22 Cu   -0.00875   -0.00192   -0.01361
 23 Cu   -0.01240    0.00010    0.00118
 24 Cu   -0.00581    0.00313   -0.00840
 25 Cu   -0.00167    0.00657   -0.01063
 26 Cu   -0.00879   -0.02447   -0.00749
 27 Cu   -0.02044    0.01253   -0.03469
 28 Cu    0.00831   -0.02594    0.01094
 29 Cu   -0.02742    0.02198   -0.01333
 30 Cu    0.02875   -0.00358    0.01921
 31 Cu    0.03013   -0.00753    0.00134
 32 Cu    0.00875    0.01999   -0.01578
 33 Cu    0.00983    0.03347   -0.00319
 34 Cu    0.00328   -0.01188   -0.00025
 35 Cu   -0.00299   -0.00936    0.02515
 36 Cu    0.00849    0.00035   -0.01210
 37 Cu   -0.00161   -0.00162   -0.00023
 38 Cu   -0.01709   -0.01109   -0.02206
 39 Cu    0.00657   -0.00269    0.00448
 40 Cu    0.00314    0.01935    0.02666
 41 Cu    0.03275    0.01567   -0.01541
 42 Cu   -0.01061   -0.01582    0.01217
 43 Cu   -0.03321   -0.00971   -0.00271
 44 Cu   -0.00847   -0.00450    0.00026
 45 Cu    0.01776    0.01525    0.00583
 46 Cu    0.00441    0.00614    0.01345
 47 Cu    0.00202   -0.00095   -0.00364
 48 Cu    0.00718    0.01690   -0.01351
 49 Cu   -0.00404    0.01479    0.00652
 50 Cu   -0.02266    0.01691    0.02570
 51 Cu    0.00269    0.00899   -0.02979
 52 Cu    0.00116    0.00329    0.01229
 53 Cu   -0.00036    0.01799    0.01160
 54 Cl    0.02040    0.02358   -0.06865
 55 Cl   -0.00775   -0.03291    0.02175
 56 Cl    0.02206   -0.02183    0.03880
 57 Cl    0.00088    0.02807    0.02650
 58 Cl    0.00232   -0.01218    0.00052
 59 Cl   -0.00906    0.02659   -0.06838
 60 Cl   -0.01617   -0.03368   -0.05116
 61 Cl   -0.00245    0.01917   -0.01461
 62 Cl   -0.01694   -0.01302   -0.00798
 63 Cl    0.02258   -0.02347    0.00570
 64 Cl   -0.01130    0.02184    0.03316
 65 Cl   -0.01255    0.00089    0.04775
 66 Cl   -0.02682   -0.04131   -0.05695
 67 Cl    0.00793    0.04070    0.03479
 68 Cl    0.01040   -0.00429    0.02830
 69 Cl    0.01040   -0.00510   -0.03971

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.922812    1.830622   10.054140    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.568377    0.527836   11.851247    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.212919    0.521766   11.849198    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.875418    1.830101   13.698882    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.556777    0.519811   15.544854    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185131    0.521242   15.543848    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.879878    1.836013   17.381662    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.548163    0.540851   19.253843    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.183810    0.518966   19.209952    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.546207    3.147936   11.812936    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572154    3.146111   15.549479    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.667925    3.160393   19.331987    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.194998    1.851871    9.899197    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.821470    0.522233   11.828413    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.118848    1.836918   13.696156    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810257    0.516566   15.545164    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.130968    1.832301   17.417700    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.820445    0.481427   19.273846    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.558976    1.822292    9.941318    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.415618    4.450256   10.077145    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.177352    3.132879   11.870277    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.811813    3.122226   11.818219    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.509286    1.828242   13.703580    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.490781    4.444829   13.700226    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.187694    3.135854   15.540658    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815329    3.133022   15.549185    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.530461    1.823350   17.390813    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.496165    4.442844   17.368286    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.249803    3.137866   19.169791    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.884071    3.127174   19.308221    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.793585    4.458228    9.921690    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.845653    7.094478    9.958385    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.538804    5.743688   11.822315    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.137258    5.758102   11.850937    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.857099    4.445620   13.693780    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.862716    7.067540   13.688727    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.554862    5.748946   15.539789    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.163291    5.753977   15.534596    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.862428    4.461389   17.414536    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.847095    7.056114   17.417427    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.468846    5.719166   19.345985    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.105251    5.760084   19.304517    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.013533    4.419497    9.895483    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.126704    7.046750    9.987752    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.791836    5.749951   11.852522    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.096862    4.435308   13.690980    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109158    7.061802   13.693593    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.797388    5.754582   15.542394    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.125077    4.431444   17.420212    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.107362    7.052153   17.381669    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.736090    5.751493   19.169831    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.485402    7.066271   10.014790    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.487137    7.062885   13.697508    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.452112    7.060472   17.381582    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.411709    4.263004   21.005303    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.322525    3.317158    8.269361    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.271211    5.769078    8.407716    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.130656    1.848337   21.132743    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.443303    7.818266   24.163307    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.762123    0.560998    8.056138    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.582487    5.749772    8.112662    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.440948    1.806924   20.807464    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.985194    7.029208   21.162563    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.275970   -0.090825    5.096028    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.087083    6.147499    4.986831    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.575957    1.537638   23.984130    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.573494    4.628333   21.006896    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.161835    2.978383    8.201141    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.147682    0.505335    8.416132    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.555486    7.090405   20.817955    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:18:08 -4670.589533  -2.65
iter:   2 03:19:02 -4670.587337  -3.81  -2.83
iter:   3 03:20:20 -4670.571476c -4.25  -2.85
iter:   4 03:21:12 -4670.540828c -3.92  -2.91
iter:   5 03:22:05 -4670.538233c -4.79  -3.28
iter:   6 03:22:57 -4670.538883c -4.47  -3.39
iter:   7 03:23:49 -4670.537412c -5.39  -3.56
iter:   8 03:24:41 -4670.536408c -5.01  -3.72
iter:   9 03:25:34 -4670.536424c -6.00  -3.91
iter:  10 03:26:26 -4670.536366c -6.57  -4.01c
iter:  11 03:27:19 -4670.536226c -6.22  -4.03c
iter:  12 03:28:11 -4670.536219c -6.92  -4.21c
iter:  13 03:29:03 -4670.536204c -6.79  -4.33c
iter:  14 03:29:55 -4670.536217c -7.21  -4.45c
iter:  15 03:30:47 -4670.536205c -7.45c -4.55c

Converged after 15 iterations.

Dipole moment: (-17.954926, -28.869085, 0.006514) |e|*Ang

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

Kinetic:       +561.666470
Potential:     -581.218829
External:        +0.000000
XC:            -4649.969042
Entropy (-ST):   -0.592711
Local:           -0.718448
--------------------------
Free energy:   -4670.832561
Extrapolated:  -4670.536205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.17545    1.83792
  0   352     -0.11559    1.72344
  0   353     -0.05983    1.56220
  0   354      0.01513    1.25544

  1   351     -0.12073    1.73546
  1   352      0.13134    0.69068
  1   353      0.15806    0.57529
  1   354      0.22955    0.32993


Fermi level: 0.06738

No gap

Forces in eV/Ang:
  0 Cu    0.00581    0.00554    0.00406
  1 Cu   -0.00489    0.00337   -0.00404
  2 Cu   -0.00044   -0.02037    0.00900
  3 Cu    0.00336   -0.00959    0.00630
  4 Cu    0.01692    0.00247   -0.02137
  5 Cu   -0.00444   -0.00677   -0.01235
  6 Cu    0.00754   -0.00017   -0.01191
  7 Cu    0.00198    0.00793    0.04144
  8 Cu   -0.00749   -0.01054   -0.02103
  9 Cu    0.02346   -0.00921    0.00694
 10 Cu   -0.00763   -0.02240   -0.03208
 11 Cu   -0.00302   -0.02488   -0.02314
 12 Cu   -0.00483   -0.03125    0.00442
 13 Cu    0.00225    0.01418   -0.02293
 14 Cu   -0.01796   -0.01216    0.00116
 15 Cu   -0.01175    0.00787   -0.01135
 16 Cu    0.00258   -0.01274   -0.00272
 17 Cu    0.01756   -0.00428    0.01874
 18 Cu   -0.01668   -0.01069    0.02390
 19 Cu    0.02113    0.00185    0.00062
 20 Cu   -0.00540    0.01172    0.01908
 21 Cu   -0.01154    0.02221    0.02385
 22 Cu   -0.00607   -0.00947   -0.02289
 23 Cu   -0.02609    0.00019   -0.01843
 24 Cu   -0.00097    0.00732   -0.00378
 25 Cu   -0.00034    0.01186   -0.01084
 26 Cu    0.00663   -0.02757   -0.01310
 27 Cu   -0.02073    0.01128   -0.02712
 28 Cu   -0.00585   -0.00528   -0.02183
 29 Cu   -0.00572    0.00392   -0.01556
 30 Cu    0.00529   -0.00277    0.01851
 31 Cu    0.01590    0.00521   -0.05731
 32 Cu    0.00520    0.01936   -0.01607
 33 Cu    0.00862    0.02675   -0.00575
 34 Cu    0.00280   -0.00634   -0.00859
 35 Cu    0.00184   -0.01795    0.02593
 36 Cu    0.01664   -0.00059   -0.01194
 37 Cu    0.00148    0.00592    0.00949
 38 Cu    0.00755   -0.02302    0.00370
 39 Cu    0.00558   -0.00603    0.00007
 40 Cu    0.01367    0.04746   -0.01153
 41 Cu    0.00722    0.00969   -0.00052
 42 Cu   -0.00529    0.02550    0.04594
 43 Cu   -0.02010   -0.02754   -0.03461
 44 Cu   -0.01249   -0.00694    0.01745
 45 Cu    0.02440    0.02655    0.01760
 46 Cu    0.00068    0.00243    0.01473
 47 Cu   -0.00927   -0.00852   -0.01480
 48 Cu   -0.00752    0.02045   -0.00269
 49 Cu   -0.01262    0.00252    0.01027
 50 Cu   -0.00209    0.01619   -0.00949
 51 Cu    0.01373    0.01280    0.01791
 52 Cu   -0.00264    0.00333   -0.00298
 53 Cu    0.00484    0.02288    0.01197
 54 Cl    0.01468    0.03856   -0.02130
 55 Cl   -0.01519   -0.01678    0.00547
 56 Cl    0.02293    0.02007    0.00942
 57 Cl    0.01180   -0.00447    0.00773
 58 Cl   -0.02359    0.02008   -0.00353
 59 Cl    0.01804   -0.04667    0.00517
 60 Cl   -0.03260    0.03068   -0.01414
 61 Cl   -0.00741   -0.00203    0.01930
 62 Cl   -0.02562    0.01730    0.01253
 63 Cl   -0.03402    0.05493    0.00417
 64 Cl    0.04899   -0.05726    0.02303
 65 Cl    0.01308   -0.02946    0.05500
 66 Cl   -0.01666   -0.04052   -0.00464
 67 Cl    0.00437    0.02480    0.01742
 68 Cl   -0.00595   -0.02735   -0.00389
 69 Cl    0.00274   -0.00970    0.01437

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.924514    1.830183   10.058802    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.566356    0.526563   11.846234    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.212345    0.517609   11.849968    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.873492    1.827754   13.698236    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.556783    0.521445   15.542712    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184816    0.522734   15.542303    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.880768    1.835551   17.382469    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.550215    0.541605   19.259418    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.184551    0.519258   19.215221    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.546151    3.146386   11.812810    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570863    3.143640   15.547256    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.666543    3.158668   19.338198    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.193019    1.849862    9.886096    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.822262    0.523611   11.825148    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117742    1.835934   13.695336    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809416    0.518342   15.542754    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.131388    1.830379   17.419097    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.824029    0.479694   19.284530    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.551600    1.821116    9.955155    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.416749    4.450408   10.081870    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.177088    3.134249   11.877107    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.812698    3.124551   11.821573    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.508543    1.828066   13.701464    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.490137    4.446531   13.700711    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.185825    3.136185   15.538263    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815696    3.133772   15.548248    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.530209    1.818301   17.389126    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.492217    4.444351   17.358734    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.250439    3.136427   19.162245    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.877222    3.128565   19.294314    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.799267    4.458149    9.931877    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.847504    7.097308    9.948653    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.539362    5.747249   11.818627    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.139247    5.764237   11.851892    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.856516    4.445225   13.692442    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.862330    7.067123   13.690698    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.555278    5.750661   15.536753    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.161948    5.755761   15.533829    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.858297    4.460293   17.412207    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.845753    7.057488   17.418680    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.469322    5.724008   19.357989    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.109396    5.761896   19.291364    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.015127    4.421028    9.892201    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.125907    7.043576    9.980131    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.791706    5.750708   11.850686    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.099022    4.438481   13.691403    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109300    7.063268   13.693915    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.798496    5.756488   15.542152    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.126225    4.435785   17.419067    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.108123    7.055866   17.385170    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.731428    5.754294   19.161850    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.486154    7.066798   10.007212    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.487334    7.063985   13.698373    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.452231    7.066293   17.380154    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.398021    4.270652   20.987864    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.336880    3.306220    8.283471    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.277598    5.755317    8.408582    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.132601    1.838925   21.137205    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.438450    7.811315   24.152079    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.767924    0.545878    8.044336    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.577237    5.756430    8.103763    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.437702    1.817950   20.809861    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.979426    7.036509   21.174389    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.279819   -0.086092    5.111351    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.085735    6.142347    5.013992    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.580241    1.537114   23.996536    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.586546    4.621404   20.991073    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.149077    2.982541    8.214112    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.146474    0.512089    8.415972    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.560817    7.081075   20.818666    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:32:10 -4670.558559  -3.05
iter:   2 03:33:02 -4670.550450  -4.36  -3.05
iter:   3 03:33:54 -4670.547584c -4.20  -3.13
iter:   4 03:34:47 -4670.548806c -4.73  -3.31
iter:   5 03:35:39 -4670.543229c -5.43  -3.33
iter:   6 03:36:32 -4670.542455c -4.89  -3.55
iter:   7 03:37:25 -4670.542197c -5.94  -3.73
iter:   8 03:38:18 -4670.542012c -5.61  -3.89
iter:   9 03:39:11 -4670.541963c -6.77  -4.11c
iter:  10 03:40:04 -4670.542008c -6.35  -4.21c
iter:  11 03:40:57 -4670.542015c -7.12  -4.35c
iter:  12 03:41:50 -4670.542008c -7.27  -4.40c
iter:  13 03:42:44 -4670.541952c -7.34  -4.54c
iter:  14 03:43:37 -4670.541930c -7.39  -4.73c
iter:  15 03:44:31 -4670.541929c -8.27c -4.87c

Converged after 15 iterations.

Dipole moment: (-17.257144, -28.747161, 0.006996) |e|*Ang

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

Kinetic:       +562.347658
Potential:     -581.745207
External:        +0.000000
XC:            -4650.127086
Entropy (-ST):   -0.592185
Local:           -0.721202
--------------------------
Free energy:   -4670.838021
Extrapolated:  -4670.541929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.17102    1.83913
  0   352     -0.11066    1.72421
  0   353     -0.05481    1.56297
  0   354      0.02068    1.25403

  1   351     -0.11403    1.73210
  1   352      0.13478    0.69886
  1   353      0.16563    0.56584
  1   354      0.23421    0.33156


Fermi level: 0.07262

No gap

Forces in eV/Ang:
  0 Cu   -0.00437    0.00549    0.00855
  1 Cu   -0.00695    0.00825    0.00812
  2 Cu   -0.00212   -0.01370    0.00724
  3 Cu    0.00542   -0.00506   -0.00039
  4 Cu    0.01152   -0.00460   -0.00942
  5 Cu   -0.00201   -0.01133   -0.00936
  6 Cu   -0.00590    0.00305   -0.01406
  7 Cu    0.00268   -0.00560    0.01755
  8 Cu   -0.00086   -0.00392   -0.02350
  9 Cu    0.01105   -0.00512    0.00887
 10 Cu   -0.00511   -0.00927   -0.02053
 11 Cu   -0.01079   -0.01769   -0.04235
 12 Cu   -0.00669   -0.02519    0.01978
 13 Cu    0.00725   -0.00011   -0.02094
 14 Cu   -0.01557   -0.00620   -0.00454
 15 Cu   -0.00679    0.00105   -0.00115
 16 Cu    0.00830   -0.00578   -0.00318
 17 Cu    0.00825    0.02329   -0.00510
 18 Cu   -0.00506   -0.00868    0.01307
 19 Cu    0.02553   -0.00639    0.00688
 20 Cu   -0.00565    0.00940    0.00436
 21 Cu   -0.00431    0.01777    0.01576
 22 Cu   -0.00453   -0.00782   -0.01629
 23 Cu   -0.01772    0.00416   -0.01389
 24 Cu    0.00016    0.00077   -0.00256
 25 Cu   -0.00318    0.00881   -0.00734
 26 Cu    0.01239   -0.00983   -0.00943
 27 Cu   -0.00880    0.00705   -0.00633
 28 Cu   -0.01001    0.00164   -0.01958
 29 Cu   -0.00193   -0.00301   -0.00746
 30 Cu   -0.00031    0.00497    0.01438
 31 Cu    0.00637   -0.01859   -0.02565
 32 Cu    0.00270    0.01512   -0.00753
 33 Cu   -0.00043    0.01211   -0.01142
 34 Cu    0.00298    0.00223   -0.00833
 35 Cu    0.00321   -0.01089    0.00900
 36 Cu    0.01264   -0.00321    0.01006
 37 Cu    0.00378    0.00722    0.01340
 38 Cu    0.00782   -0.01658    0.00570
 39 Cu    0.00157   -0.00504   -0.00187
 40 Cu    0.01047    0.02823   -0.04499
 41 Cu    0.00081    0.01005    0.00611
 42 Cu    0.01030    0.03440    0.04861
 43 Cu   -0.01036   -0.00921   -0.01134
 44 Cu   -0.00298   -0.00416    0.02651
 45 Cu    0.01419    0.01691    0.00881
 46 Cu    0.00119   -0.00068    0.00673
 47 Cu   -0.01128   -0.00311   -0.01165
 48 Cu   -0.00771    0.00951   -0.00382
 49 Cu   -0.00169   -0.00880   -0.00066
 50 Cu    0.01919   -0.00164   -0.00199
 51 Cu    0.01249    0.01086    0.03471
 52 Cu   -0.00479   -0.00048   -0.00631
 53 Cu   -0.00097    0.01416    0.00496
 54 Cl    0.00914    0.02372   -0.00767
 55 Cl   -0.00802   -0.02335   -0.00258
 56 Cl    0.01266    0.03132   -0.00314
 57 Cl    0.02148    0.00101    0.03297
 58 Cl    0.00550   -0.00984    0.00901
 59 Cl    0.02885   -0.01823   -0.02261
 60 Cl   -0.03871    0.00622   -0.02054
 61 Cl   -0.00418   -0.01748    0.00692
 62 Cl   -0.03277    0.02548    0.04344
 63 Cl    0.00782   -0.00722   -0.01113
 64 Cl    0.00566    0.00577    0.00748
 65 Cl   -0.01327    0.00150    0.04443
 66 Cl   -0.01517   -0.02771   -0.00663
 67 Cl   -0.00564    0.01544    0.00517
 68 Cl   -0.00565   -0.02745   -0.01253
 69 Cl   -0.00519    0.00710    0.01808

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.926590    1.830245   10.061216    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.564498    0.527011   11.845706    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.212207    0.513051   11.852214    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.873719    1.825361   13.698724    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.558316    0.521845   15.538891    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184541    0.521752   15.539343    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.881952    1.835400   17.378638    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.551832    0.542377   19.266617    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.184124    0.519597   19.215287    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.548808    3.144985   11.815610    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569062    3.140129   15.542843    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.664713    3.155019   19.337225    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.190732    1.845504    9.881830    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.823638    0.524619   11.820184    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114380    1.834164   13.694238    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808026    0.519692   15.540475    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.132371    1.828043   17.418223    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.827537    0.480571   19.290651    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.546309    1.819826    9.962718    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.420026    4.450235   10.084523    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.175806    3.135923   11.880708    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.812004    3.128742   11.828044    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.506844    1.826730   13.697285    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.485406    4.447456   13.698918    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.185723    3.137097   15.536340    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814985    3.136034   15.545698    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.531884    1.813204   17.386167    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.488588    4.447048   17.352978    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.250842    3.134049   19.155827    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.872725    3.129291   19.287772    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.802617    4.458236    9.937914    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.849859    7.096654    9.938139    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.540629    5.752853   11.814882    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.139612    5.770893   11.850749    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.856923    4.444783   13.690459    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.862020    7.064585   13.694609    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.557712    5.750481   15.536658    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.162057    5.757608   15.535618    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.857023    4.457406   17.410534    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.846328    7.057480   17.418718    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.471742    5.731827   19.360165    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.112024    5.764848   19.287845    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.016521    4.427015    9.896517    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.123155    7.038775    9.974569    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790061    5.750013   11.855692    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.103299    4.443309   13.692926    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.110143    7.064280   13.696056    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.796914    5.756321   15.539411    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.125513    4.439864   17.417275    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.107203    7.056648   17.385265    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.730917    5.755368   19.159808    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.488882    7.069203   10.008408    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.486414    7.064273   13.698831    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.451430    7.072023   17.380284    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.390929    4.277323   20.976353    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.345961    3.296410    8.291512    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.289104    5.752510    8.411473    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.137624    1.833652   21.143137    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.437332    7.810024   24.159427    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.775402    0.536502    8.034850    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.568329    5.760950    8.095403    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.429112    1.819604   20.809052    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.970220    7.044112   21.185718    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.281315   -0.086544    5.105492    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.088382    6.141639    5.016503    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.579508    1.535706   24.022155    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.593933    4.613560   20.980151    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.138720    2.988025    8.222411    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.140813    0.510998    8.416517    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.566850    7.076941   20.819124    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:45:55 -4670.617673  -3.17
iter:   2 03:46:48 -4670.593088  -3.89  -2.87
iter:   3 03:47:41 -4670.555727c -4.52  -2.96
iter:   4 03:48:34 -4670.549781c -5.08  -3.18
iter:   5 03:49:27 -4670.548826c -4.64  -3.36
iter:   6 03:50:20 -4670.548249c -5.16  -3.64
iter:   7 03:51:20 -4670.547830c -5.92  -3.83
iter:   8 03:52:14 -4670.547700c -6.51  -3.90
iter:   9 03:53:08 -4670.547644c -5.93  -4.06c
iter:  10 03:54:00 -4670.547643c -7.12  -4.32c
iter:  11 03:54:53 -4670.547667c -6.71  -4.36c
iter:  12 03:55:46 -4670.547675c -7.31  -4.55c
iter:  13 03:56:38 -4670.547610c -6.96  -4.68c
iter:  14 03:57:31 -4670.547605c -8.13c -4.90c

Converged after 14 iterations.

Dipole moment: (-16.472018, -28.823294, 0.009035) |e|*Ang

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

Kinetic:       +562.663479
Potential:     -581.996688
External:        +0.000000
XC:            -4650.196627
Entropy (-ST):   -0.592124
Local:           -0.721708
--------------------------
Free energy:   -4670.843667
Extrapolated:  -4670.547605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.17113    1.84031
  0   352     -0.10897    1.72181
  0   353     -0.05387    1.56211
  0   354      0.02083    1.25657

  1   351     -0.11151    1.72784
  1   352      0.13412    0.70500
  1   353      0.16745    0.56127
  1   354      0.23528    0.33049


Fermi level: 0.07331

No gap

Forces in eV/Ang:
  0 Cu   -0.02091    0.00876    0.00716
  1 Cu   -0.00950    0.00860    0.00531
  2 Cu   -0.00038   -0.00069   -0.00325
  3 Cu   -0.00045    0.00530   -0.00921
  4 Cu   -0.00457   -0.00690    0.00546
  5 Cu    0.00235   -0.00598    0.00064
  6 Cu   -0.01666    0.00215   -0.00442
  7 Cu   -0.00150   -0.01069   -0.01182
  8 Cu    0.00608   -0.00491   -0.03106
  9 Cu   -0.01542    0.00307   -0.00121
 10 Cu   -0.00199    0.00893   -0.00252
 11 Cu   -0.01829   -0.00586   -0.03876
 12 Cu   -0.00769   -0.00346    0.01793
 13 Cu    0.00783   -0.01184   -0.01270
 14 Cu   -0.00490    0.00406   -0.00756
 15 Cu    0.00454   -0.00351    0.00793
 16 Cu    0.01054    0.00483   -0.00041
 17 Cu    0.00188    0.03117   -0.01780
 18 Cu    0.00448   -0.00654    0.00904
 19 Cu    0.02379   -0.00983    0.01137
 20 Cu   -0.00070    0.00410   -0.01283
 21 Cu    0.01079    0.00151   -0.00949
 22 Cu    0.00150   -0.00087   -0.00006
 23 Cu    0.00401    0.00551    0.00089
 24 Cu   -0.00207   -0.00774   -0.00391
 25 Cu   -0.00298   -0.00081   -0.00383
 26 Cu    0.01096    0.01408   -0.00438
 27 Cu    0.00848   -0.00128    0.01305
 28 Cu   -0.01775    0.01426   -0.01393
 29 Cu   -0.00193   -0.01514   -0.01865
 30 Cu    0.00133    0.00812    0.00957
 31 Cu   -0.00860   -0.02381   -0.00006
 32 Cu   -0.00237   -0.00029    0.00489
 33 Cu   -0.00684   -0.00851   -0.01339
 34 Cu   -0.00022    0.01178   -0.00094
 35 Cu    0.00000    0.00254   -0.01426
 36 Cu    0.00043   -0.00539    0.02083
 37 Cu    0.00048    0.00112    0.00611
 38 Cu   -0.00070   -0.00464    0.00639
 39 Cu   -0.00633    0.00281    0.00193
 40 Cu    0.01363    0.00874   -0.04269
 41 Cu   -0.00017    0.00442   -0.00642
 42 Cu    0.02513    0.01584    0.03330
 43 Cu    0.00780    0.01644    0.00758
 44 Cu    0.01245    0.00340    0.01067
 45 Cu   -0.00345   -0.00261   -0.00239
 46 Cu    0.00592   -0.00390   -0.00659
 47 Cu   -0.00272    0.00309   -0.00152
 48 Cu   -0.00229   -0.01021   -0.00627
 49 Cu    0.00907   -0.01097   -0.00568
 50 Cu    0.02259   -0.00437   -0.01498
 51 Cu    0.00292    0.00084    0.04527
 52 Cu   -0.00507   -0.00424   -0.01028
 53 Cu    0.00286   -0.00244    0.00253
 54 Cl    0.00869    0.01677   -0.00518
 55 Cl   -0.01512   -0.02377    0.00591
 56 Cl   -0.00664    0.01048   -0.02075
 57 Cl    0.02912    0.01647    0.03512
 58 Cl    0.02514   -0.03203    0.01150
 59 Cl    0.03095    0.00356   -0.02888
 60 Cl   -0.03525   -0.02131   -0.01359
 61 Cl    0.00696   -0.00020    0.01360
 62 Cl   -0.03639    0.00084    0.03445
 63 Cl    0.01235   -0.01608   -0.01186
 64 Cl   -0.00061    0.01658    0.00537
 65 Cl   -0.03154    0.02437    0.03773
 66 Cl   -0.01571   -0.02005    0.00506
 67 Cl    0.00714    0.00959    0.01301
 68 Cl    0.00032    0.00494   -0.02525
 69 Cl   -0.01236    0.00157    0.03438

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.925243    1.830513   10.064166    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.561750    0.528165   11.845194    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.211720    0.509259   11.852937    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.873145    1.823844   13.697263    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.558471    0.521378   15.536858    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184645    0.520633   15.537118    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.881204    1.834740   17.375782    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.553072    0.543291   19.273073    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.185231    0.518939   19.215076    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.548743    3.144432   11.817629    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567030    3.137943   15.539215    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.660573    3.151698   19.333371    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.187862    1.842265    9.878912    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.825237    0.524253   11.814693    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111038    1.833227   13.691946    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807598    0.520417   15.539627    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.134437    1.827006   17.417703    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.830831    0.482855   19.295909    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.542092    1.818130    9.971606    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.426087    4.451265   10.088186    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.175004    3.137794   11.882489    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.812944    3.132038   11.832145    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505527    1.825690   13.693868    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.482994    4.449164   13.698267    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.184822    3.136342   15.534207    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813977    3.137393   15.543136    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.534027    1.810701   17.383529    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.486631    4.448959   17.349139    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.249093    3.131736   19.149058    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.868123    3.128346   19.279066    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.806247    4.459495    9.945311    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.850400    7.095571    9.928356    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.541682    5.757037   11.812645    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.139643    5.775757   11.848497    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.857272    4.445719   13.689118    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.861594    7.063207   13.695755    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.559434    5.749680   15.539136    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.162029    5.758966   15.537874    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.855327    4.454221   17.408841    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.845924    7.058026   17.418843    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.475231    5.738502   19.357521    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.115241    5.768278   19.281822    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.020970    4.431625    9.903348    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.122158    7.035180    9.969711    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790631    5.750348   11.860099    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.106361    4.446554   13.693734    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111881    7.064654   13.696559    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.796093    5.756927   15.537740    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.124091    4.441493   17.414274    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.107478    7.056761   17.385102    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.732939    5.756677   19.157315    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.490953    7.071421   10.011748    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.485252    7.064107   13.698284    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.452028    7.076394   17.380799    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.391581    4.284003   20.964094    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.345720    3.286849    8.300519    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.295953    5.752747    8.412749    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.145842    1.834593   21.150896    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.438000    7.809254   24.168308    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.785030    0.531886    8.023537    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.555865    5.758603    8.087151    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.425070    1.819995   20.809342    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.958435    7.046573   21.195929    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.281291   -0.089232    5.096817    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.093941    6.142847    5.017445    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.575229    1.533876   24.050663    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.591756    4.605474   20.970798    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.136877    2.993263    8.232259    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.138579    0.509823    8.415728    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.569343    7.075917   20.822974    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:58:54 -4670.610762  -3.28
iter:   2 03:59:46 -4670.601312  -3.89  -2.91
iter:   3 04:00:38 -4670.558680c -4.53  -2.95
iter:   4 04:01:31 -4670.554325c -5.45  -3.26
iter:   5 04:02:24 -4670.552484c -4.88  -3.42
iter:   6 04:03:16 -4670.552858c -5.39  -3.70
iter:   7 04:04:08 -4670.552806c -5.89  -3.88
iter:   8 04:05:06 -4670.552433c -6.07  -3.99
iter:   9 04:06:03 -4670.552282c -6.20  -4.25c
iter:  10 04:06:56 -4670.552211c -6.92  -4.35c
iter:  11 04:08:04 -4670.552200c -7.10  -4.53c
iter:  12 04:09:09 -4670.552215c -7.64c -4.67c

Converged after 12 iterations.

Dipole moment: (-16.057259, -28.695096, 0.006202) |e|*Ang

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

Kinetic:       +562.341652
Potential:     -581.731237
External:        +0.000000
XC:            -4650.142022
Entropy (-ST):   -0.592646
Local:           -0.724285
--------------------------
Free energy:   -4670.848538
Extrapolated:  -4670.552215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.17711    1.84101
  0   352     -0.11293    1.71811
  0   353     -0.05971    1.56330
  0   354      0.01444    1.26072

  1   351     -0.11564    1.72460
  1   352      0.12750    0.71012
  1   353      0.16169    0.56231
  1   354      0.22943    0.33147


Fermi level: 0.06782

No gap

Forces in eV/Ang:
  0 Cu   -0.01548   -0.00237    0.00856
  1 Cu   -0.00779    0.00265    0.00513
  2 Cu    0.00137    0.01248   -0.00149
  3 Cu   -0.00319    0.00985   -0.00791
  4 Cu   -0.01013   -0.00668    0.00728
  5 Cu    0.00324   -0.00145    0.00491
  6 Cu   -0.01352   -0.00186    0.00134
  7 Cu   -0.00268   -0.01381   -0.01351
  8 Cu    0.00551   -0.00449   -0.02446
  9 Cu   -0.02178    0.00754   -0.00277
 10 Cu    0.00355    0.01529    0.00506
 11 Cu   -0.02190    0.00505   -0.01894
 12 Cu   -0.01366    0.00362    0.00458
 13 Cu    0.00426   -0.01781    0.00423
 14 Cu    0.00433    0.00447    0.00025
 15 Cu    0.00962   -0.00673    0.00712
 16 Cu    0.00493    0.00333   -0.00166
 17 Cu   -0.00029    0.02684   -0.01422
 18 Cu    0.00114   -0.00751   -0.00230
 19 Cu    0.00896   -0.00330    0.00511
 20 Cu    0.00277   -0.00036   -0.01548
 21 Cu    0.01163   -0.01330   -0.01914
 22 Cu    0.00484    0.00090    0.00885
 23 Cu    0.01178    0.00275    0.00869
 24 Cu   -0.00134   -0.00681   -0.00265
 25 Cu   -0.00346   -0.00717   -0.00160
 26 Cu    0.00226    0.02168   -0.00127
 27 Cu    0.01525   -0.00537    0.02064
 28 Cu   -0.01621    0.01387   -0.00236
 29 Cu   -0.00458   -0.01745   -0.01165
 30 Cu    0.01227    0.01124    0.00085
 31 Cu   -0.01487   -0.01862    0.00791
 32 Cu   -0.00180   -0.00724    0.01589
 33 Cu   -0.00758   -0.02063   -0.00384
 34 Cu   -0.00044    0.01619    0.00512
 35 Cu   -0.00047    0.00909   -0.01907
 36 Cu   -0.00668   -0.00018    0.01128
 37 Cu   -0.00068   -0.00249   -0.00300
 38 Cu   -0.00225    0.00834    0.00559
 39 Cu   -0.00338    0.01044    0.00596
 40 Cu    0.01545   -0.00525   -0.02197
 41 Cu    0.00555    0.00330   -0.00669
 42 Cu    0.02943    0.00428    0.01014
 43 Cu    0.01646    0.03187    0.00481
 44 Cu    0.01631    0.00794    0.00116
 45 Cu   -0.01346   -0.01131   -0.00295
 46 Cu    0.00609   -0.00185   -0.00653
 47 Cu    0.00137    0.00686    0.00252
 48 Cu    0.00285   -0.01753   -0.00272
 49 Cu    0.01217   -0.00571   -0.00855
 50 Cu    0.01502    0.00060   -0.01111
 51 Cu   -0.00381   -0.00599    0.03540
 52 Cu   -0.00462   -0.00270   -0.00823
 53 Cu    0.00208   -0.01410   -0.00133
 54 Cl   -0.00538    0.01541    0.00107
 55 Cl   -0.00675   -0.02579    0.00618
 56 Cl   -0.00395   -0.01884   -0.01779
 57 Cl    0.02866    0.01626    0.02187
 58 Cl    0.01323   -0.01638    0.01609
 59 Cl    0.01958    0.01956   -0.02293
 60 Cl   -0.02506   -0.02962   -0.00114
 61 Cl    0.00177    0.02225    0.00585
 62 Cl   -0.03073   -0.01376    0.00935
 63 Cl    0.00938   -0.01313   -0.01839
 64 Cl    0.00240    0.01754    0.00226
 65 Cl   -0.02142    0.00958    0.05063
 66 Cl   -0.00375   -0.01463    0.00634
 67 Cl    0.00667    0.01577   -0.00309
 68 Cl   -0.00199    0.03272   -0.01573
 69 Cl   -0.00737   -0.00912    0.01775

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.919855    1.831584   10.075968    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.550756    0.532780   11.843148    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.209772    0.494089   11.855832    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.870848    1.817777   13.691421    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.559093    0.519512   15.528726    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185062    0.516158   15.528217    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.878212    1.832102   17.364361    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.558033    0.546947   19.298894    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.189661    0.516307   19.214231    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.548484    3.142219   11.825702    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.558904    3.129199   15.524706    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.644014    3.138413   19.317954    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.176385    1.829310    9.867242    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.831633    0.522786   11.792727    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.097667    1.829480   13.682778    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805890    0.523318   15.536231    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.142703    1.822858   17.415625    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.844011    0.491989   19.316940    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.525222    1.811346   10.007159    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.450331    4.455382   10.102839    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.171794    3.145278   11.889612    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.816703    3.145223   11.848547    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500258    1.821529   13.680200    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.473347    4.455995   13.695663    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181217    3.133319   15.525674    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809949    3.142831   15.532890    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.542601    1.800691   17.372977    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.478804    4.456603   17.333784    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.242097    3.122486   19.121983    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.849715    3.124565   19.244241    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.820763    4.464530    9.974898    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.852564    7.091240    9.889224    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.545892    5.773773   11.803696    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.139768    5.795211   11.839491    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.858671    4.449463   13.683755    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.859892    7.057691   13.700340    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.566322    5.746472   15.549046    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.161917    5.764396   15.546901    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.848545    4.441484   17.402066    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.844307    7.060211   17.419345    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.489188    5.765201   19.346949    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.128109    5.781999   19.257729    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.038767    4.450063    9.930673    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.118169    7.020803    9.950281    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.792909    5.751685   11.877728    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118609    4.459533   13.696966    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118832    7.066152   13.698570    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.792806    5.759349   15.531054    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.118401    4.448009   17.402267    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.108580    7.057215   17.384447    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.741027    5.761912   19.147343    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.499236    7.080290   10.025105    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.480605    7.063440   13.696093    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.454419    7.093879   17.382863    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.394189    4.310721   20.915055    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.344756    3.248607    8.336548    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.323346    5.753695    8.417852    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.178713    1.838358   21.181931    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.440671    7.806176   24.203833    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.823544    0.513423    7.978282    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.506008    5.749213    8.054144    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.408903    1.821560   20.810503    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.911295    7.056417   21.236772    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.281198   -0.099982    5.062120    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.116177    6.147680    5.021213    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.558113    1.526555   24.164697    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.583050    4.573126   20.933387    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.129506    3.014214    8.271651    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.129644    0.505122    8.412575    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.579312    7.071821   20.838375    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:10:37 -4671.482317  -2.07
iter:   2 04:11:30 -4671.301767  -2.67  -2.30
iter:   3 04:12:25 -4670.638759  -3.34  -2.35
iter:   4 04:13:18 -4670.566318  -3.93  -2.65
iter:   5 04:14:24 -4670.547108c -3.80  -2.84
iter:   6 04:15:17 -4670.540255c -4.53  -3.10
iter:   7 04:16:10 -4670.548988c -4.06  -3.15
iter:   8 04:17:04 -4670.543586c -5.22  -3.35
iter:   9 04:17:57 -4670.539232c -5.03  -3.45
iter:  10 04:18:50 -4670.537409c -4.99  -3.62
iter:  11 04:19:48 -4670.537306c -5.94  -3.74
iter:  12 04:20:41 -4670.537138c -5.84  -3.85
iter:  13 04:21:34 -4670.537174c -6.41  -4.05c
iter:  14 04:22:27 -4670.537120c -6.93  -4.19c
iter:  15 04:23:22 -4670.537106c -6.87  -4.28c
iter:  16 04:24:15 -4670.537066c -6.77  -4.30c
iter:  17 04:25:07 -4670.537073c -7.70c -4.55c

Converged after 17 iterations.

Dipole moment: (-14.337443, -28.185962, 0.001334) |e|*Ang

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

Kinetic:       +561.740821
Potential:     -581.301859
External:        +0.000000
XC:            -4649.968912
Entropy (-ST):   -0.594283
Local:           -0.709982
--------------------------
Free energy:   -4670.834215
Extrapolated:  -4670.537073

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.20003    1.84476
  0   352     -0.12701    1.70263
  0   353     -0.08026    1.56404
  0   354     -0.00988    1.27922

  1   351     -0.13124    1.71317
  1   352      0.10175    0.73513
  1   353      0.14152    0.56165
  1   354      0.20698    0.33737


Fermi level: 0.04749

No gap

Forces in eV/Ang:
  0 Cu   -0.00039   -0.04427    0.01876
  1 Cu    0.00174   -0.01093   -0.00365
  2 Cu    0.00910    0.06864    0.00506
  3 Cu   -0.01401    0.03296   -0.00761
  4 Cu   -0.03268    0.00229    0.00794
  5 Cu    0.00694    0.02404    0.01801
  6 Cu   -0.00202   -0.01120    0.01777
  7 Cu   -0.00527   -0.02039   -0.02540
  8 Cu    0.00675   -0.00034   -0.00520
  9 Cu   -0.04683    0.02815   -0.00739
 10 Cu    0.02458    0.03933    0.03365
 11 Cu   -0.03367    0.04055    0.05320
 12 Cu   -0.03077    0.03555   -0.04767
 13 Cu   -0.01178   -0.03598    0.06437
 14 Cu    0.04115    0.01020    0.02936
 15 Cu    0.03103   -0.01528   -0.00400
 16 Cu   -0.01885    0.00062   -0.00846
 17 Cu   -0.01192    0.01221    0.00015
 18 Cu   -0.00792   -0.00923   -0.04355
 19 Cu   -0.04557    0.02091   -0.00965
 20 Cu    0.01879   -0.02012   -0.02439
 21 Cu    0.01335   -0.07124   -0.05466
 22 Cu    0.01753    0.01471    0.03765
 23 Cu    0.04316   -0.01593    0.03162
 24 Cu    0.00060   -0.00586    0.00192
 25 Cu   -0.00396   -0.03358    0.00442
 26 Cu   -0.03382    0.05412    0.00593
 27 Cu    0.04289   -0.02811    0.04269
 28 Cu   -0.01176    0.01089    0.03708
 29 Cu   -0.01128   -0.02733   -0.00043
 30 Cu    0.05064    0.02348   -0.02805
 31 Cu   -0.03925   -0.00104    0.03785
 32 Cu   -0.00213   -0.03753    0.05012
 33 Cu   -0.00781   -0.07193    0.02839
 34 Cu   -0.00341    0.02387    0.02529
 35 Cu   -0.00307    0.03968   -0.03447
 36 Cu   -0.03419    0.01656   -0.02644
 37 Cu   -0.00847   -0.02009   -0.03793
 38 Cu   -0.01131    0.05566   -0.00651
 39 Cu    0.00791    0.04366    0.01743
 40 Cu    0.01902   -0.05533    0.05938
 41 Cu    0.02827    0.00154   -0.01809
 42 Cu    0.04475   -0.04825   -0.07716
 43 Cu    0.05052    0.09506   -0.00707
 44 Cu    0.03480    0.01946   -0.04639
 45 Cu   -0.05292   -0.05247   -0.01118
 46 Cu    0.00669    0.00709   -0.00576
 47 Cu    0.01968    0.01712    0.01603
 48 Cu    0.02386   -0.05271    0.00423
 49 Cu    0.02469    0.01332   -0.02305
 50 Cu   -0.01099    0.01724   -0.00229
 51 Cu   -0.03089   -0.03233   -0.00192
 52 Cu   -0.00207    0.00551   -0.00180
 53 Cu   -0.00147   -0.05981   -0.01755
 54 Cl   -0.06506    0.02075    0.04626
 55 Cl    0.02113   -0.04764   -0.01176
 56 Cl   -0.02891   -0.08783   -0.01033
 57 Cl    0.03831   -0.01155   -0.03544
 58 Cl   -0.04455    0.05739   -0.01460
 59 Cl   -0.00337    0.05677    0.02661
 60 Cl   -0.00155   -0.02169    0.04848
 61 Cl   -0.00407    0.06051   -0.02033
 62 Cl   -0.02042   -0.05769   -0.08004
 63 Cl    0.01221   -0.01319   -0.00944
 64 Cl   -0.00049    0.00945   -0.00099
 65 Cl    0.04477   -0.05908   -0.00404
 66 Cl    0.03503    0.01212    0.03440
 67 Cl   -0.01097    0.01401   -0.04695
 68 Cl   -0.00378    0.09790    0.01509
 69 Cl   -0.00706   -0.02149   -0.03521

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.923857    1.830789   10.067202    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.558922    0.529352   11.844668    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.211219    0.505357   11.853682    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.872554    1.822283   13.695760    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.558631    0.520898   15.534766    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184752    0.519482   15.534828    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.880434    1.834062   17.372844    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.554348    0.544231   19.279715    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.186371    0.518262   19.214858    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.548676    3.143863   11.819706    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.564940    3.135694   15.535483    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.656314    3.148281   19.329405    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.184910    1.838933    9.875910    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.826883    0.523875   11.809042    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107598    1.832263   13.689588    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807159    0.521163   15.538753    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.136563    1.825939   17.417169    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.834222    0.485205   19.301319    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.537752    1.816385    9.980752    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.432324    4.452324   10.091955    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.174178    3.139719   11.884321    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.813911    3.135430   11.836364    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504171    1.824620   13.690352    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.480512    4.450921   13.697597    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.183894    3.135564   15.532012    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812941    3.138792   15.540501    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.536233    1.808126   17.380814    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.484618    4.450925   17.345189    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.247294    3.129357   19.142093    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.863387    3.127373   19.270107    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.809981    4.460790    9.952922    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.850956    7.094457    9.918290    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.542765    5.761342   11.810343    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.139675    5.780761   11.846180    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.857632    4.446682   13.687738    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.861156    7.061788   13.696934    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.561206    5.748854   15.541685    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.162000    5.760363   15.540196    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.853582    4.450945   17.407098    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.845508    7.058588   17.418972    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.478822    5.745370   19.354802    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.118552    5.771808   19.275624    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.025549    4.436368    9.910377    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.121132    7.031482    9.964713    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.791217    5.750692   11.864634    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.109512    4.449893   13.694566    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.113669    7.065039   13.697076    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795247    5.757550   15.536020    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.122627    4.443169   17.411185    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.107762    7.056878   17.384933    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.735020    5.758024   19.154750    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.493083    7.073702   10.015184    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.484057    7.063935   13.697720    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.452643    7.080892   17.381330    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.392252    4.290876   20.951479    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.345472    3.277011    8.309787    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.303000    5.752991    8.414061    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.154298    1.835562   21.158880    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.438687    7.808462   24.177447    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.794938    0.527137    8.011895    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.543039    5.756187    8.078660    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.420911    1.820398   20.809641    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.946309    7.049106   21.206436    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.281267   -0.091997    5.087891    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.099661    6.144090    5.018414    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.570826    1.531993   24.079998    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.589517    4.597152   20.961174    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.134981    2.998652    8.242392    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.136280    0.508614    8.414917    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.571907    7.074863   20.826936    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:26:30 -4670.972615  -2.35
iter:   2 04:27:23 -4671.210839  -2.84  -2.40
iter:   3 04:28:15 -4670.614383  -3.38  -2.39
iter:   4 04:29:08 -4670.572951  -4.63  -2.76
iter:   5 04:30:01 -4670.559745c -4.02  -2.92
iter:   6 04:30:53 -4670.557294c -4.37  -3.10
iter:   7 04:31:45 -4670.556347c -5.48  -3.27
iter:   8 04:32:37 -4670.555276c -4.68  -3.31
iter:   9 04:33:31 -4670.555088c -5.05  -3.52
iter:  10 04:34:23 -4670.553918c -5.84  -3.63
iter:  11 04:35:15 -4670.553687c -6.20  -3.86
iter:  12 04:36:08 -4670.553546c -6.53  -3.93
iter:  13 04:37:02 -4670.553583c -6.14  -4.04c
iter:  14 04:37:56 -4670.553576c -6.96  -4.36c
iter:  15 04:38:54 -4670.553544c -7.21  -4.43c
iter:  16 04:39:47 -4670.553521c -7.02  -4.50c
iter:  17 04:40:39 -4670.553516c -7.89c -4.74c

Converged after 17 iterations.

Dipole moment: (-15.623026, -28.562367, 0.006614) |e|*Ang

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

Kinetic:       +562.233300
Potential:     -581.688064
External:        +0.000000
XC:            -4650.092778
Entropy (-ST):   -0.593073
Local:           -0.709437
--------------------------
Free energy:   -4670.850053
Extrapolated:  -4670.553516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.18268    1.84186
  0   352     -0.11635    1.71428
  0   353     -0.06484    1.56374
  0   354      0.00850    1.26514

  1   351     -0.11929    1.72141
  1   352      0.12119    0.71620
  1   353      0.15661    0.56266
  1   354      0.22399    0.33271


Fermi level: 0.06282

No gap

Forces in eV/Ang:
  0 Cu   -0.01179   -0.01196    0.01210
  1 Cu   -0.00537   -0.00101    0.00030
  2 Cu    0.00220    0.02807   -0.00201
  3 Cu   -0.00688    0.01632   -0.00970
  4 Cu   -0.01532   -0.00398    0.00437
  5 Cu    0.00377    0.00537    0.00572
  6 Cu   -0.01047   -0.00377    0.00462
  7 Cu   -0.00296   -0.01490   -0.01855
  8 Cu    0.00565   -0.00327   -0.02059
  9 Cu   -0.02794    0.01396   -0.00598
 10 Cu    0.00885    0.02166    0.01040
 11 Cu   -0.02395    0.01574   -0.00003
 12 Cu   -0.01752    0.01533   -0.00868
 13 Cu    0.00060   -0.02099    0.01903
 14 Cu    0.01527    0.00672    0.00544
 15 Cu    0.01481   -0.00855    0.00148
 16 Cu   -0.00100    0.00450   -0.00471
 17 Cu   -0.00389    0.02255   -0.01251
 18 Cu   -0.00144   -0.00736   -0.01174
 19 Cu   -0.00483    0.00295    0.00249
 20 Cu    0.00654   -0.00584   -0.02125
 21 Cu    0.01184   -0.02911   -0.03055
 22 Cu    0.00792    0.00455    0.01522
 23 Cu    0.02098   -0.00143    0.01220
 24 Cu   -0.00109   -0.00673   -0.00382
 25 Cu   -0.00296   -0.01474   -0.00234
 26 Cu   -0.00759    0.03205   -0.00043
 27 Cu    0.02256   -0.01175    0.02571
 28 Cu   -0.01621    0.01448    0.00820
 29 Cu   -0.00686   -0.01853   -0.00721
 30 Cu    0.02283    0.01369   -0.00591
 31 Cu   -0.02022   -0.01544    0.01827
 32 Cu   -0.00260   -0.01825    0.02304
 33 Cu   -0.00719   -0.03515    0.00367
 34 Cu   -0.00116    0.01855    0.00801
 35 Cu   -0.00167    0.01747   -0.02507
 36 Cu   -0.01440    0.00379   -0.00173
 37 Cu   -0.00240   -0.00700   -0.01464
 38 Cu   -0.00428    0.02073    0.00206
 39 Cu   -0.00025    0.01756    0.00816
 40 Cu    0.01626   -0.02034   -0.00160
 41 Cu    0.01131   -0.00017   -0.00836
 42 Cu    0.03329   -0.01089   -0.01073
 43 Cu    0.02475    0.04799    0.00520
 44 Cu    0.02170    0.01035   -0.01435
 45 Cu   -0.02477   -0.02215   -0.00760
 46 Cu    0.00601   -0.00033   -0.00790
 47 Cu    0.00616    0.00969    0.00309
 48 Cu    0.00873   -0.02693   -0.00155
 49 Cu    0.01542   -0.00124   -0.01346
 50 Cu    0.00863    0.00374   -0.00910
 51 Cu   -0.01068   -0.01300    0.02822
 52 Cu   -0.00316   -0.00076   -0.00894
 53 Cu    0.00152   -0.02710   -0.00684
 54 Cl   -0.01932    0.01559    0.01890
 55 Cl   -0.00252   -0.02963    0.00231
 56 Cl   -0.01580   -0.03519   -0.01329
 57 Cl    0.03494    0.00552    0.01222
 58 Cl   -0.00277    0.00169    0.02196
 59 Cl    0.01708    0.02568   -0.00776
 60 Cl   -0.02037   -0.02376    0.01399
 61 Cl    0.00026    0.03193    0.00397
 62 Cl   -0.02967   -0.02306   -0.00963
 63 Cl    0.01336   -0.01392   -0.01540
 64 Cl    0.00063    0.01223   -0.00575
 65 Cl   -0.00310   -0.00715    0.03507
 66 Cl    0.00355   -0.00882    0.01830
 67 Cl    0.00214    0.01384   -0.01149
 68 Cl   -0.00264    0.04888   -0.00448
 69 Cl   -0.01038   -0.01090    0.00812

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.922064    1.829946   10.070250    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.557177    0.529914   11.844376    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.210787    0.506229   11.854110    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.871580    1.823473   13.694388    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.557557    0.520475   15.534388    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185036    0.519437   15.534351    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.878933    1.833428   17.372440    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.554499    0.542658   19.281523    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.187532    0.517465   19.213735    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.545900    3.144607   11.819697    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.564993    3.136927   15.534724    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.652406    3.147708   19.328432    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.182260    1.837961    9.872834    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.827674    0.522024   11.808925    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107565    1.832545   13.689663    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808114    0.520546   15.538517    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.137431    1.826071   17.416519    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.835658    0.487576   19.303775    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.536109    1.815334    9.984160    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.434445    4.453814   10.093540    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.174314    3.140269   11.883839    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.815540    3.134196   11.834932    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504481    1.824615   13.690254    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.481621    4.451479   13.698289    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.183263    3.134598   15.531032    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812291    3.137839   15.539648    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.536250    1.809499   17.379583    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.485826    4.450389   17.345399    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.244714    3.129397   19.140093    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.861210    3.125712   19.265628    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.813362    4.462621    9.955610    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.849161    7.092087    9.915790    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.542810    5.760657   11.811979    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.139516    5.779562   11.845816    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.857615    4.448902   13.687995    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.861041    7.062953   13.695236    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.560607    5.749065   15.542068    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.161706    5.760296   15.539806    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.852536    4.451103   17.406545    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.845159    7.060176   17.419582    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.481557    5.746588   19.353585    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.120475    5.772492   19.271604    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.030570    4.437922    9.911444    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.123206    7.034445    9.962591    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.793512    5.751750   11.864791    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.108275    4.449070   13.694656    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114670    7.065029   13.696612    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795391    5.758628   15.535560    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.122785    4.441358   17.409777    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.109287    7.056582   17.383960    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.736556    5.759204   19.152725    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.492682    7.073155   10.017884    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.483257    7.064028   13.696640    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.453313    7.080396   17.380904    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.390417    4.294645   20.947404    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.345488    3.271254    8.314030    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.306621    5.751022    8.413991    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.159662    1.834469   21.163743    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.440470    7.811096   24.192137    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.800360    0.525710    8.006193    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.536970    5.755616    8.076506    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.417068    1.822629   20.809522    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.939643    7.049836   21.208685    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.280211   -0.095522    5.073650    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.104334    6.145598    5.009266    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.566790    1.530457   24.103514    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.588689    4.593788   20.958610    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.134744    3.001777    8.245586    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.132590    0.512046    8.415542    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.575120    7.073780   20.827679    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:42:02 -4670.564555  -3.73
iter:   2 04:42:56 -4670.558797  -4.94  -3.38
iter:   3 04:43:48 -4670.558330c -5.55  -3.51
iter:   4 04:44:42 -4670.558006c -5.59  -3.56
iter:   5 04:45:37 -4670.557092c -5.31  -3.61
iter:   6 04:46:30 -4670.556715c -5.60  -3.90
iter:   7 04:47:23 -4670.556949c -6.38  -4.13c
iter:   8 04:48:17 -4670.556821c -6.39  -4.23c
iter:   9 04:49:10 -4670.556797c -6.69  -4.44c
iter:  10 04:50:03 -4670.556784c -7.24  -4.62c
iter:  11 04:50:57 -4670.556753c -7.57c -4.53c

Converged after 11 iterations.

Dipole moment: (-15.477656, -28.487085, 0.004124) |e|*Ang

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

Kinetic:       +561.942187
Potential:     -581.434237
External:        +0.000000
XC:            -4650.048604
Entropy (-ST):   -0.593428
Local:           -0.719385
--------------------------
Free energy:   -4670.853467
Extrapolated:  -4670.556753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.18551    1.84177
  0   352     -0.11888    1.71340
  0   353     -0.06803    1.56479
  0   354      0.00555    1.26545

  1   351     -0.12136    1.71944
  1   352      0.11821    0.71661
  1   353      0.15325    0.56459
  1   354      0.22055    0.33426


Fermi level: 0.05994

No gap

Forces in eV/Ang:
  0 Cu   -0.01772   -0.00415   -0.00001
  1 Cu   -0.00474   -0.00350   -0.00125
  2 Cu    0.00530    0.02162    0.00382
  3 Cu   -0.00462    0.01374   -0.00372
  4 Cu   -0.00736   -0.00087    0.00427
  5 Cu    0.00093    0.00659    0.00614
  6 Cu   -0.00614   -0.00309    0.00505
  7 Cu   -0.00188   -0.00280   -0.00782
  8 Cu    0.00489    0.00141   -0.01850
  9 Cu   -0.01339    0.01060   -0.00523
 10 Cu    0.00814    0.01463    0.01099
 11 Cu   -0.02335    0.00810    0.01453
 12 Cu   -0.01454    0.01068   -0.01088
 13 Cu   -0.00391   -0.01449    0.01729
 14 Cu    0.01289    0.00544    0.00765
 15 Cu    0.00964   -0.00535    0.00266
 16 Cu   -0.00456   -0.00152   -0.00352
 17 Cu   -0.00762    0.01690   -0.01353
 18 Cu   -0.00526   -0.00459   -0.01323
 19 Cu    0.00566   -0.00464   -0.00333
 20 Cu    0.00637   -0.00394   -0.00862
 21 Cu    0.00251   -0.02256   -0.02163
 22 Cu    0.00709    0.00521    0.01233
 23 Cu    0.01603   -0.00625    0.00618
 24 Cu   -0.00107    0.00011    0.00170
 25 Cu    0.00058   -0.00976    0.00135
 26 Cu   -0.00980    0.01856    0.00149
 27 Cu    0.01456   -0.00911    0.01460
 28 Cu   -0.01555    0.01038    0.01177
 29 Cu   -0.00752   -0.00779    0.00737
 30 Cu    0.01841    0.00100   -0.01033
 31 Cu   -0.01306    0.00022    0.00791
 32 Cu   -0.00199   -0.01186    0.01380
 33 Cu   -0.00360   -0.02534    0.01022
 34 Cu   -0.00225    0.00773    0.00810
 35 Cu    0.00015    0.01150   -0.01296
 36 Cu   -0.01005    0.00468   -0.00384
 37 Cu   -0.00240   -0.00690   -0.00898
 38 Cu   -0.00001    0.02021   -0.00142
 39 Cu    0.00281    0.01420    0.00449
 40 Cu    0.01074   -0.02031    0.00278
 41 Cu    0.01447   -0.00196   -0.00071
 42 Cu    0.02313   -0.01129   -0.01149
 43 Cu    0.01448    0.03602    0.00205
 44 Cu    0.01643    0.00511   -0.01428
 45 Cu   -0.01862   -0.01760   -0.00360
 46 Cu    0.00040    0.00090   -0.00233
 47 Cu    0.00577    0.00346    0.00649
 48 Cu    0.00747   -0.01576    0.00075
 49 Cu    0.01333    0.00361   -0.00816
 50 Cu    0.01504   -0.00475    0.00254
 51 Cu   -0.00700   -0.00865    0.01714
 52 Cu    0.00074    0.00152   -0.00494
 53 Cu   -0.00101   -0.02112   -0.01064
 54 Cl   -0.02000    0.02172    0.01089
 55 Cl    0.00229   -0.02019    0.00276
 56 Cl   -0.01568   -0.02913   -0.01720
 57 Cl    0.03383    0.00456   -0.01706
 58 Cl    0.00225    0.00060    0.02210
 59 Cl    0.01568    0.01066    0.00668
 60 Cl   -0.01843   -0.00964    0.01253
 61 Cl    0.00129    0.03233    0.00014
 62 Cl   -0.02636   -0.02082   -0.01242
 63 Cl   -0.00070    0.00161   -0.02378
 64 Cl    0.01052    0.00450   -0.00951
 65 Cl   -0.00507   -0.00620    0.04385
 66 Cl    0.00227   -0.01405   -0.00693
 67 Cl    0.00465    0.01656    0.00158
 68 Cl   -0.00146    0.03515   -0.00148
 69 Cl   -0.01341   -0.01482   -0.00118

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.914890    1.826577   10.082442    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.550195    0.532160   11.843211    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.209059    0.509717   11.855823    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.867685    1.828233   13.688901    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.553260    0.518785   15.532874    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.186173    0.519259   15.532444    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.872925    1.830893   17.370825    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.555102    0.536364   19.288755    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192175    0.514278   19.209242    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.534796    3.147584   11.819662    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.565204    3.141862   15.531686    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.636777    3.145418   19.324538    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.171662    1.834073    9.860532    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.830838    0.514621   11.808458    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107434    1.833672   13.689963    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811936    0.518076   15.537574    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.140900    1.826599   17.413918    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.841401    0.497060   19.313600    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.529534    1.811131    9.997791    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.442928    4.459775   10.099879    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.174856    3.142469   11.881909    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.822058    3.129261   11.829204    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505722    1.824596   13.689860    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.486057    4.453711   13.701059    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.180740    3.130731   15.527111    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809693    3.134028   15.536240    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.536321    1.814992   17.374657    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.490659    4.448243   17.346238    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.234397    3.129558   19.132095    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.852500    3.119067   19.247712    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.826888    4.469944    9.966360    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.841980    7.082608    9.905793    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.542990    5.757916   11.818522    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.138879    5.774766   11.844357    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.857547    4.457783   13.689019    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.860581    7.067615   13.688444    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.558214    5.749908   15.543598    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.160528    5.760030   15.538243    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.848352    4.451736   17.404336    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.843762    7.066525   17.422022    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.492498    5.751457   19.348721    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.128169    5.775227   19.255523    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.050658    4.444137    9.915709    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.131502    7.046299    9.954102    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.802695    5.755985   11.865418    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.103328    4.445777   13.695018    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118673    7.064989   13.694758    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795963    5.762941   15.533721    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.123416    4.434113   17.404143    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.115389    7.055397   17.380065    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.742700    5.763926   19.144625    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.491077    7.070964   10.028686    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.480060    7.064401   13.692319    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.455992    7.078413   17.379197    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.383078    4.309723   20.931105    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.345552    3.248223    8.331001    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.321106    5.743146    8.413712    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.181120    1.830099   21.183197    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.447604    7.821630   24.250897    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.822049    0.520004    7.983387    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.512694    5.753333    8.067892    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.401696    1.831553   20.809047    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.912978    7.052758   21.217684    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.275988   -0.109620    5.016684    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.123024    6.151628    4.972672    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.550645    1.524314   24.197579    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.585375    4.580331   20.948351    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.133794    3.014275    8.258358    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.117830    0.525777    8.418040    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.587971    7.069444   20.830651    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:52:21 -4670.742784  -2.51
iter:   2 04:53:14 -4670.723686  -3.34  -2.64
iter:   3 04:54:07 -4670.584292c -3.99  -2.66
iter:   4 04:55:00 -4670.564849c -4.40  -2.92
iter:   5 04:55:52 -4670.562327c -4.11  -3.09
iter:   6 04:56:45 -4670.558632c -4.46  -3.32
iter:   7 04:57:37 -4670.560300c -5.07  -3.52
iter:   8 04:58:29 -4670.558024c -4.88  -3.63
iter:   9 04:59:39 -4670.557655c -6.12  -3.85
iter:  10 05:00:36 -4670.557719c -6.26  -4.06c
iter:  11 05:01:31 -4670.557511c -6.18  -3.99
iter:  12 05:02:24 -4670.557505c -6.42  -4.17c
iter:  13 05:03:19 -4670.557496c -7.08  -4.35c
iter:  14 05:04:12 -4670.557508c -6.52  -4.46c
iter:  15 05:05:05 -4670.557502c -7.74c -4.66c

Converged after 15 iterations.

Dipole moment: (-14.917505, -28.230473, -0.002653) |e|*Ang

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

Kinetic:       +561.416872
Potential:     -581.066669
External:        +0.000000
XC:            -4649.897693
Entropy (-ST):   -0.594666
Local:           -0.712679
--------------------------
Free energy:   -4670.854835
Extrapolated:  -4670.557502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.19712    1.84172
  0   352     -0.12973    1.71142
  0   353     -0.08020    1.56653
  0   354     -0.00628    1.26625

  1   351     -0.13015    1.71246
  1   352      0.10622    0.71815
  1   353      0.13985    0.57170
  1   354      0.20675    0.34027


Fermi level: 0.04828

No gap

Forces in eV/Ang:
  0 Cu   -0.03803    0.02448   -0.03733
  1 Cu    0.00162   -0.01669   -0.00958
  2 Cu    0.01477    0.00035    0.02306
  3 Cu    0.00433    0.00167    0.00951
  4 Cu    0.02837    0.00795   -0.00286
  5 Cu   -0.01146    0.01033    0.00224
  6 Cu    0.00977   -0.00394    0.00491
  7 Cu    0.00471    0.03816    0.02534
  8 Cu   -0.00036    0.01875   -0.01598
  9 Cu    0.04791   -0.00079   -0.00486
 10 Cu    0.00850   -0.01456    0.00878
 11 Cu   -0.01859   -0.02272    0.06697
 12 Cu   -0.00396   -0.00632   -0.02011
 13 Cu   -0.02559    0.01010    0.00636
 14 Cu    0.00668   -0.00339    0.00805
 15 Cu   -0.01336    0.00742   -0.00038
 16 Cu   -0.02074   -0.02297    0.00348
 17 Cu   -0.01955   -0.00442   -0.01588
 18 Cu   -0.02297    0.00163   -0.01680
 19 Cu    0.04160   -0.03456   -0.02335
 20 Cu    0.00464    0.00146    0.03319
 21 Cu   -0.03572   -0.00199    0.00761
 22 Cu    0.00071    0.00539   -0.00418
 23 Cu   -0.00479   -0.02072   -0.02363
 24 Cu    0.00044    0.02506    0.01665
 25 Cu    0.01028    0.00737    0.01285
 26 Cu   -0.02015   -0.02903    0.00543
 27 Cu   -0.01492    0.00196   -0.02971
 28 Cu   -0.01446   -0.00290    0.02509
 29 Cu   -0.01196    0.03086    0.05688
 30 Cu    0.00609   -0.04316   -0.02381
 31 Cu    0.01854    0.05327   -0.02180
 32 Cu    0.00526    0.01071   -0.02475
 33 Cu    0.01135    0.01354    0.03673
 34 Cu   -0.00210   -0.03121   -0.00065
 35 Cu    0.01060   -0.01095    0.02463
 36 Cu    0.00666    0.01205   -0.02058
 37 Cu    0.00115   -0.00290    0.00761
 38 Cu    0.01802    0.01957   -0.01570
 39 Cu    0.02241    0.00200   -0.00716
 40 Cu   -0.00711   -0.01696    0.01898
 41 Cu    0.02844   -0.00699    0.02284
 42 Cu   -0.01151   -0.01162   -0.01612
 43 Cu   -0.02551   -0.00325   -0.00495
 44 Cu   -0.00464   -0.01051   -0.01665
 45 Cu    0.00119    0.00209    0.00335
 46 Cu   -0.02375    0.00629    0.01299
 47 Cu    0.00042   -0.01612    0.01369
 48 Cu   -0.00004    0.02398    0.00881
 49 Cu    0.00063    0.02208    0.00811
 50 Cu    0.03645   -0.03695    0.03801
 51 Cu    0.00413    0.00951   -0.01382
 52 Cu    0.01536    0.01088   -0.00000
 53 Cu   -0.01073   -0.00065   -0.02698
 54 Cl   -0.02843    0.03177    0.01271
 55 Cl    0.01813   -0.00324   -0.01565
 56 Cl   -0.03238   -0.00973   -0.02688
 57 Cl    0.03652   -0.00779   -0.07756
 58 Cl    0.00393   -0.00124   -0.03275
 59 Cl    0.02141   -0.03143    0.04427
 60 Cl   -0.02523    0.04524    0.00649
 61 Cl    0.02052    0.02040    0.00270
 62 Cl   -0.02569    0.00553   -0.01672
 63 Cl   -0.02771    0.03693    0.01253
 64 Cl    0.03584   -0.03432    0.01926
 65 Cl   -0.00189   -0.00421   -0.01894
 66 Cl    0.00910   -0.03906   -0.03874
 67 Cl   -0.01010    0.02374    0.01299
 68 Cl    0.02741   -0.01706   -0.00059
 69 Cl   -0.03584   -0.00758   -0.01916

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.918142    1.828104   10.076916    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.553360    0.531142   11.843739    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.209842    0.508136   11.855047    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.869451    1.826076   13.691388    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.555208    0.519551   15.533560    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185658    0.519340   15.533308    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.875648    1.832042   17.371557    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.554828    0.539217   19.285477    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.190071    0.515723   19.211278    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.539829    3.146235   11.819678    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.565108    3.139625   15.533063    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.643861    3.146456   19.326303    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.176466    1.835835    9.866108    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.829404    0.517977   11.808669    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107493    1.833161   13.689827    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810204    0.519195   15.538002    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.139328    1.826360   17.415097    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.838798    0.492761   19.309147    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.532514    1.813036    9.991613    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.439083    4.457073   10.097006    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.174610    3.141472   11.882784    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.819104    3.131498   11.831801    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505160    1.824604   13.690038    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.484046    4.452699   13.699803    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181884    3.132484   15.528888    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810871    3.135755   15.537785    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.536289    1.812502   17.376890    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.488468    4.449216   17.345858    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.239074    3.129485   19.135720    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.856448    3.122079   19.255833    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.820757    4.466625    9.961488    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.845235    7.086905    9.910324    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.542908    5.759159   11.815556    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.139168    5.776940   11.845018    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.857578    4.453757   13.688555    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.860790    7.065502   13.691522    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.559299    5.749526   15.542904    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.161062    5.760151   15.538951    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.850248    4.451449   17.405337    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.844395    7.063647   17.420916    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.487539    5.749250   19.350926    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.124682    5.773987   19.262812    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.041553    4.441320    9.913776    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.127741    7.040926    9.957950    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.798533    5.754066   11.865134    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.105571    4.447269   13.694854    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116859    7.065007   13.695598    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795704    5.760986   15.534554    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.123130    4.437397   17.406697    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.112624    7.055934   17.381830    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.739915    5.761786   19.148296    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.491804    7.071957   10.023790    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.481509    7.064232   13.694277    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.454778    7.079312   17.379971    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.386404    4.302889   20.938493    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.345523    3.258662    8.323309    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.314541    5.746716    8.413839    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.171394    1.832080   21.174379    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.444370    7.816856   24.224264    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.812218    0.522591    7.993724    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.523697    5.754368    8.071797    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.408663    1.827508   20.809262    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.925064    7.051434   21.213605    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.277902   -0.103230    5.042505    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.114553    6.148895    4.989258    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.557963    1.527098   24.154943    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.586877    4.586431   20.953001    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.134225    3.008610    8.252569    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.124520    0.519553    8.416908    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.582146    7.071409   20.829304    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:06:28 -4670.574630  -3.21
iter:   2 05:07:20 -4670.573229  -4.26  -3.06
iter:   3 05:08:14 -4670.565217c -4.84  -3.14
iter:   4 05:09:07 -4670.561060c -5.20  -3.24
iter:   5 05:10:00 -4670.561019c -4.67  -3.41
iter:   6 05:10:52 -4670.560323c -5.04  -3.64
iter:   7 05:11:45 -4670.560113c -5.94  -3.87
iter:   8 05:12:38 -4670.559634c -6.22  -3.95
iter:   9 05:13:31 -4670.559624c -6.02  -4.13c
iter:  10 05:14:25 -4670.559610c -6.88  -4.24c
iter:  11 05:15:44 -4670.559633c -6.89  -4.35c
iter:  12 05:17:06 -4670.559624c -7.55c -4.56c

Converged after 12 iterations.

Dipole moment: (-15.164862, -28.337368, 0.000976) |e|*Ang

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

Kinetic:       +561.747625
Potential:     -581.334785
External:        +0.000000
XC:            -4649.970108
Entropy (-ST):   -0.594041
Local:           -0.705335
--------------------------
Free energy:   -4670.856644
Extrapolated:  -4670.559624

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.19129    1.84166
  0   352     -0.12415    1.71196
  0   353     -0.07419    1.56581
  0   354     -0.00037    1.26573

  1   351     -0.12559    1.71549
  1   352      0.11221    0.71729
  1   353      0.14641    0.56857
  1   354      0.21352    0.33754


Fermi level: 0.05408

No gap

Forces in eV/Ang:
  0 Cu   -0.02793    0.01201   -0.01743
  1 Cu    0.00037   -0.01048   -0.00491
  2 Cu    0.01055    0.01200    0.01271
  3 Cu    0.00020    0.00580    0.00118
  4 Cu    0.01269    0.00406   -0.00145
  5 Cu   -0.00560    0.00872    0.00361
  6 Cu    0.00221   -0.00347    0.00507
  7 Cu    0.00155    0.01761    0.00635
  8 Cu    0.00095    0.01068   -0.01979
  9 Cu    0.02096    0.00541   -0.00617
 10 Cu    0.00874   -0.00222    0.01006
 11 Cu   -0.02039   -0.00842    0.03898
 12 Cu   -0.00967    0.00325   -0.01398
 13 Cu   -0.01767   -0.00100    0.00997
 14 Cu    0.00924   -0.00101    0.00622
 15 Cu   -0.00336    0.00161   -0.00143
 16 Cu   -0.01470   -0.01143    0.00289
 17 Cu   -0.01374    0.00567   -0.01634
 18 Cu   -0.01560   -0.00102   -0.01442
 19 Cu    0.02287   -0.02240   -0.01253
 20 Cu    0.00461   -0.00145    0.01191
 21 Cu   -0.01777   -0.01156   -0.00613
 22 Cu    0.00344    0.00510    0.00198
 23 Cu    0.00410   -0.01379   -0.01181
 24 Cu    0.00064    0.01342    0.01029
 25 Cu    0.00474   -0.00068    0.00811
 26 Cu   -0.01450   -0.00473    0.00386
 27 Cu   -0.00140   -0.00340   -0.00804
 28 Cu   -0.01425    0.00487    0.01765
 29 Cu   -0.01124    0.01344    0.02940
 30 Cu    0.01332   -0.02166   -0.01409
 31 Cu    0.00410    0.02678   -0.00506
 32 Cu    0.00348    0.00075   -0.00961
 33 Cu    0.00415   -0.00426    0.02347
 34 Cu   -0.00144   -0.01317    0.00090
 35 Cu    0.00644   -0.00012    0.00679
 36 Cu   -0.00033    0.01023   -0.01340
 37 Cu    0.00027   -0.00369   -0.00001
 38 Cu    0.00993    0.01989   -0.00842
 39 Cu    0.01608    0.00717   -0.00041
 40 Cu    0.00232   -0.01830    0.00947
 41 Cu    0.02300   -0.00449    0.01038
 42 Cu    0.00450   -0.01314   -0.01123
 43 Cu   -0.00678    0.01577    0.00177
 44 Cu    0.00450   -0.00342   -0.01499
 45 Cu   -0.00798   -0.00676   -0.00233
 46 Cu   -0.01289    0.00330    0.00552
 47 Cu    0.00200   -0.00665    0.01003
 48 Cu    0.00251    0.00418    0.00631
 49 Cu    0.00458    0.01263    0.00048
 50 Cu    0.02486   -0.02313    0.01723
 51 Cu   -0.00132    0.00169    0.00402
 52 Cu    0.00830    0.00628   -0.00395
 53 Cu   -0.00676   -0.01124   -0.01800
 54 Cl   -0.02599    0.02503    0.01735
 55 Cl    0.01005   -0.02347   -0.01128
 56 Cl   -0.03646   -0.01727   -0.01930
 57 Cl    0.03664   -0.01090   -0.03566
 58 Cl   -0.00660   -0.00104   -0.03211
 59 Cl    0.02509   -0.01275    0.02409
 60 Cl   -0.02621    0.02711    0.00968
 61 Cl    0.02110    0.01643    0.00366
 62 Cl   -0.02962    0.00410   -0.01407
 63 Cl   -0.00049    0.01215    0.02577
 64 Cl    0.01861   -0.02858    0.02059
 65 Cl    0.00579   -0.00271   -0.04020
 66 Cl    0.00973   -0.02929   -0.00380
 67 Cl   -0.01384    0.01720   -0.00276
 68 Cl    0.02543    0.00301   -0.00705
 69 Cl   -0.03396   -0.00101   -0.00825

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.920730    1.829320   10.072516    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.555879    0.530331   11.844160    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.210466    0.506877   11.854429    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.870856    1.824358   13.693368    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.556758    0.520161   15.534106    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185248    0.519404   15.533997    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.877816    1.832957   17.372140    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.554611    0.541488   19.282867    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.188395    0.516873   19.212900    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.543836    3.145161   11.819690    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.565032    3.137845   15.534159    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.649501    3.147282   19.327708    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.180290    1.837238    9.870547    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.828262    0.520648   11.808838    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107541    1.832754   13.689718    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808825    0.520087   15.538342    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.138076    1.826169   17.416035    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.836725    0.489339   19.305601    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.534887    1.814553    9.986694    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.436022    4.454922   10.094718    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.174415    3.140678   11.883480    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.816752    3.133279   11.833867    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504712    1.824611   13.690181    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.482446    4.451894   13.698804    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.182794    3.133879   15.530303    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811808    3.137131   15.539015    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.536263    1.810520   17.378667    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.486724    4.449990   17.345555    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.242797    3.129427   19.138606    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.859591    3.124477   19.262298    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.815877    4.463982    9.957608    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.847826    7.090325    9.913932    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.542843    5.760148   11.813195    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.139398    5.778671   11.845544    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.857602    4.450553   13.688185    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.860956    7.063820   13.693973    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.560163    5.749222   15.542352    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.161487    5.760247   15.539515    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.851758    4.451221   17.406135    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.844899    7.061356   17.420036    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.483591    5.747493   19.352681    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.121905    5.773000   19.268615    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.034305    4.439077    9.912237    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.124748    7.036649    9.961013    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.795219    5.752538   11.864907    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.107356    4.448457   13.694723    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115414    7.065022   13.696268    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795497    5.759430   15.535218    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.122902    4.440011   17.408729    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.110422    7.056362   17.383236    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.737698    5.760082   19.151219    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.492384    7.072747   10.019892    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.482663    7.064098   13.695837    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.453811    7.080028   17.380586    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.389053    4.297448   20.944374    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.345500    3.266973    8.317185    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.309314    5.749558    8.413940    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.163651    1.833657   21.167359    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.441796    7.813054   24.203060    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.804392    0.524650    8.001954    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.532457    5.755192    8.074905    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.414211    1.824288   20.809434    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.934686    7.050379   21.210358    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.279426   -0.098142    5.063061    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.107808    6.146719    5.002463    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.563789    1.529315   24.121000    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.588073    4.591287   20.956703    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.134567    3.004100    8.247960    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.129847    0.514599    8.416006    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.577509    7.072974   20.828231    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:18:30 -4670.573917  -3.39
iter:   2 05:19:24 -4670.579410  -4.24  -3.09
iter:   3 05:20:16 -4670.561410c -4.84  -3.09
iter:   4 05:21:10 -4670.559210c -5.42  -3.34
iter:   5 05:22:03 -4670.559496c -4.82  -3.50
iter:   6 05:22:55 -4670.558912c -5.18  -3.73
iter:   7 05:23:48 -4670.558592c -5.98  -3.97
iter:   8 05:24:42 -4670.558390c -6.26  -4.06c
iter:   9 05:25:35 -4670.558415c -6.12  -4.23c
iter:  10 05:26:28 -4670.558426c -7.05  -4.36c
iter:  11 05:27:21 -4670.558399c -6.74  -4.40c
iter:  12 05:28:15 -4670.558421c -7.52c -4.63c

Converged after 12 iterations.

Dipole moment: (-15.367857, -28.433103, 0.003584) |e|*Ang

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

Kinetic:       +561.942562
Potential:     -581.469866
External:        +0.000000
XC:            -4650.025620
Entropy (-ST):   -0.593584
Local:           -0.708706
--------------------------
Free energy:   -4670.855213
Extrapolated:  -4670.558421

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.18693    1.84171
  0   352     -0.12012    1.71284
  0   353     -0.06954    1.56493
  0   354      0.00410    1.26535

  1   351     -0.12225    1.71805
  1   352      0.11674    0.71663
  1   353      0.15144    0.56599
  1   354      0.21867    0.33542


Fermi level: 0.05847

No gap

Forces in eV/Ang:
  0 Cu   -0.01989    0.00120   -0.00341
  1 Cu   -0.00097   -0.00611   -0.00256
  2 Cu    0.00618    0.01970    0.00603
  3 Cu   -0.00164    0.00999   -0.00318
  4 Cu    0.00170    0.00006    0.00132
  5 Cu   -0.00257    0.00770    0.00465
  6 Cu   -0.00237   -0.00427    0.00468
  7 Cu   -0.00016    0.00280   -0.00432
  8 Cu    0.00269    0.00455   -0.02172
  9 Cu   -0.00069    0.00857   -0.00668
 10 Cu    0.01008    0.00794    0.01014
 11 Cu   -0.02240    0.00140    0.02050
 12 Cu   -0.01312    0.00766   -0.01120
 13 Cu   -0.00994   -0.00994    0.01335
 14 Cu    0.01221    0.00235    0.00633
 15 Cu    0.00442   -0.00274    0.00029
 16 Cu   -0.00766   -0.00481    0.00009
 17 Cu   -0.00897    0.01381   -0.01425
 18 Cu   -0.01054   -0.00367   -0.01307
 19 Cu    0.01036   -0.01114   -0.00471
 20 Cu    0.00586   -0.00379   -0.00352
 21 Cu   -0.00535   -0.01885   -0.01757
 22 Cu    0.00372    0.00539    0.00793
 23 Cu    0.01090   -0.00810   -0.00049
 24 Cu   -0.00019    0.00380    0.00413
 25 Cu   -0.00039   -0.00657    0.00316
 26 Cu   -0.01283    0.01216    0.00212
 27 Cu    0.00843   -0.00672    0.00767
 28 Cu   -0.01494    0.00945    0.01217
 29 Cu   -0.01014   -0.00078    0.01271
 30 Cu    0.01886   -0.00642   -0.01037
 31 Cu   -0.00720    0.00812    0.00414
 32 Cu    0.00047   -0.00761    0.00488
 33 Cu    0.00027   -0.01886    0.01426
 34 Cu    0.00040    0.00039    0.00466
 35 Cu    0.00420    0.00787   -0.00718
 36 Cu   -0.00623    0.00720   -0.00727
 37 Cu    0.00042   -0.00568   -0.00606
 38 Cu    0.00481    0.01968   -0.00345
 39 Cu    0.00955    0.01176    0.00414
 40 Cu    0.00900   -0.01862    0.00365
 41 Cu    0.01881   -0.00246    0.00172
 42 Cu    0.01740   -0.01143   -0.00990
 43 Cu    0.00718    0.03100    0.00291
 44 Cu    0.01106    0.00350   -0.01452
 45 Cu   -0.01641   -0.01372   -0.00418
 46 Cu   -0.00597    0.00253   -0.00032
 47 Cu    0.00202    0.00158    0.00709
 48 Cu    0.00483   -0.00950    0.00348
 49 Cu    0.00846    0.00694   -0.00542
 50 Cu    0.01669   -0.01111    0.00450
 51 Cu   -0.00493   -0.00473    0.01602
 52 Cu    0.00334    0.00344   -0.00547
 53 Cu   -0.00260   -0.01837   -0.01295
 54 Cl   -0.02029    0.02290    0.00948
 55 Cl    0.00131   -0.02548    0.00038
 56 Cl   -0.02709   -0.02536   -0.01379
 57 Cl    0.03462   -0.00473   -0.02250
 58 Cl   -0.00249   -0.00081    0.00205
 59 Cl    0.02092    0.00103    0.01253
 60 Cl   -0.02194    0.00691    0.01204
 61 Cl    0.01223    0.02580   -0.00403
 62 Cl   -0.02689   -0.00796   -0.01604
 63 Cl    0.00343    0.00122   -0.00159
 64 Cl    0.01458   -0.01282    0.00184
 65 Cl   -0.00117   -0.00322    0.00757
 66 Cl    0.00415   -0.02072   -0.00299
 67 Cl   -0.00205    0.01517    0.00073
 68 Cl    0.01184    0.02483    0.00058
 69 Cl   -0.02573   -0.00797   -0.00900

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.914382    1.827789   10.078749    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.553051    0.530554   11.842468    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.210283    0.510072   11.856195    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.869259    1.828629   13.691181    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.555506    0.520528   15.534215    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185410    0.520878   15.534284    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.874306    1.833499   17.371582    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.555166    0.539381   19.281619    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.190018    0.516978   19.210111    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.538733    3.147536   11.816898    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.566875    3.142935   15.534910    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.639435    3.145945   19.330759    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.173779    1.836016    9.860103    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.828966    0.516859   11.810391    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.110085    1.834477   13.690602    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810745    0.519198   15.537923    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.138153    1.826643   17.415221    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.837877    0.494597   19.311234    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.529827    1.810605    9.993057    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.441021    4.453098   10.098172    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.174746    3.140739   11.883649    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.819426    3.128707   11.827147    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.506437    1.825700   13.691066    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.485603    4.451741   13.698754    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.182126    3.134031   15.529940    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811359    3.135101   15.538672    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.534976    1.813671   17.377196    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.489866    4.448617   17.345303    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.235682    3.133235   19.134455    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.854079    3.120723   19.255590    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.823713    4.465714    9.960359    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.844959    7.086424    9.911450    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.542173    5.757270   11.815842    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.139008    5.773889   11.846721    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.856907    4.454821   13.689124    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.861517    7.067261   13.689531    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.557712    5.751806   15.541780    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.160614    5.760568   15.537810    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.850221    4.456577   17.406524    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.844190    7.065552   17.421973    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.488892    5.748417   19.356524    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.126161    5.774501   19.262044    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.045686    4.442816    9.910384    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.129428    7.047127    9.958561    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.800309    5.754572   11.862127    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.102248    4.445445   13.693850    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115393    7.065425   13.694832    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795756    5.761668   15.535649    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.125072    4.436805   17.408914    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.114880    7.056688   17.382152    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.742282    5.760414   19.144496    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.491342    7.069579   10.021521    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.481664    7.065274   13.692681    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.454187    7.077680   17.376575    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.371682    4.305122   20.934715    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.358056    3.252771    8.329202    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.309636    5.734940    8.410217    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.179873    1.823287   21.174341    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.439868    7.808410   24.204281    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.823227    0.514017    7.989657    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.517913    5.762885    8.068629    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.410723    1.836679   20.807788    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.916215    7.058566   21.220543    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.283187   -0.099699    5.064265    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.110776    6.144201    5.016488    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.562619    1.530341   24.143764    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.602645    4.584730   20.945124    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.121502    3.007775    8.257392    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.126468    0.527267    8.415537    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.577433    7.062663   20.825337    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:29:39 -4670.578497  -3.10
iter:   2 05:30:32 -4670.570791  -4.40  -3.08
iter:   3 05:31:25 -4670.573173c -4.27  -3.17
iter:   4 05:32:19 -4670.565587c -4.64  -3.21
iter:   5 05:33:13 -4670.562476c -5.13  -3.48
iter:   6 05:34:07 -4670.562642c -5.18  -3.63
iter:   7 05:35:01 -4670.562227c -5.62  -3.77
iter:   8 05:35:54 -4670.562152c -6.23  -4.04c
iter:   9 05:36:48 -4670.562072c -6.79  -4.21c
iter:  10 05:37:42 -4670.562072c -6.97  -4.30c
iter:  11 05:38:43 -4670.562027c -6.54  -4.29c
iter:  12 05:39:37 -4670.562007c -7.09  -4.47c
iter:  13 05:40:31 -4670.562010c -7.87c -4.71c

Converged after 13 iterations.

Dipole moment: (-14.124081, -27.776352, 0.003583) |e|*Ang

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

Kinetic:       +561.862519
Potential:     -581.385359
External:        +0.000000
XC:            -4650.027530
Entropy (-ST):   -0.593729
Local:           -0.714774
--------------------------
Free energy:   -4670.858874
Extrapolated:  -4670.562010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.19002    1.84319
  0   352     -0.12232    1.71318
  0   353     -0.07224    1.56710
  0   354      0.00157    1.26747

  1   351     -0.12299    1.71481
  1   352      0.11423    0.71867
  1   353      0.15007    0.56316
  1   354      0.21508    0.33968


Fermi level: 0.05640

No gap

Forces in eV/Ang:
  0 Cu   -0.01362    0.00170   -0.02249
  1 Cu   -0.00247   -0.00904   -0.00794
  2 Cu   -0.00108    0.00123    0.00929
  3 Cu    0.00141   -0.00065    0.00638
  4 Cu    0.01187    0.00434   -0.00729
  5 Cu   -0.00484    0.00584   -0.00326
  6 Cu    0.00422   -0.00074    0.00789
  7 Cu    0.00132    0.01720    0.00538
  8 Cu   -0.00177    0.00592   -0.00771
  9 Cu    0.02167   -0.00142    0.00552
 10 Cu    0.00083   -0.00796    0.00411
 11 Cu   -0.01080   -0.01217    0.01920
 12 Cu   -0.01034   -0.01219   -0.00302
 13 Cu   -0.00730    0.00668    0.00708
 14 Cu    0.00226   -0.00156    0.00161
 15 Cu   -0.00513    0.00514   -0.00345
 16 Cu   -0.01079   -0.00979   -0.00215
 17 Cu   -0.00777   -0.01446   -0.01432
 18 Cu   -0.02015    0.00476   -0.01109
 19 Cu    0.01829   -0.00039   -0.02397
 20 Cu    0.00149    0.00065    0.01171
 21 Cu   -0.01273   -0.00564    0.01452
 22 Cu    0.00177    0.00258    0.00286
 23 Cu    0.00018   -0.00757   -0.00714
 24 Cu   -0.00132    0.01236    0.00349
 25 Cu    0.00859    0.00378    0.00480
 26 Cu   -0.01557   -0.01233    0.00172
 27 Cu   -0.00780   -0.00081   -0.01174
 28 Cu   -0.01129   -0.00712    0.02003
 29 Cu   -0.01565    0.01822    0.02190
 30 Cu    0.01488   -0.01572   -0.00951
 31 Cu    0.01091    0.02716   -0.00920
 32 Cu    0.00502    0.00760   -0.01210
 33 Cu    0.01267    0.00680    0.01052
 34 Cu   -0.00386   -0.01589    0.00167
 35 Cu    0.00164   -0.00696    0.01638
 36 Cu    0.00435    0.00305   -0.01498
 37 Cu    0.00009   -0.00283   -0.00478
 38 Cu    0.00763    0.00607   -0.01275
 39 Cu    0.01026    0.00190   -0.00422
 40 Cu    0.01110    0.00929    0.00776
 41 Cu    0.02389   -0.00271    0.00809
 42 Cu    0.00213    0.00834   -0.01180
 43 Cu   -0.01374   -0.01376   -0.00746
 44 Cu   -0.00321   -0.00542   -0.01297
 45 Cu    0.00489    0.00165    0.00145
 46 Cu   -0.00886    0.00130    0.00980
 47 Cu    0.00278   -0.00986    0.00111
 48 Cu    0.00143    0.00861   -0.00684
 49 Cu    0.00091    0.01419    0.00519
 50 Cu    0.01712   -0.00926    0.02589
 51 Cu   -0.00184   -0.00120   -0.01403
 52 Cu    0.01062    0.00321    0.00307
 53 Cu    0.00211   -0.00026   -0.00678
 54 Cl    0.00125    0.03300    0.01779
 55 Cl   -0.00652   -0.00333   -0.02038
 56 Cl    0.01331   -0.01661    0.01132
 57 Cl    0.01730    0.00935   -0.03175
 58 Cl   -0.04179    0.04451    0.00034
 59 Cl    0.00306   -0.00329    0.02464
 60 Cl   -0.01550    0.00159    0.02334
 61 Cl   -0.02092    0.02920    0.00250
 62 Cl   -0.01543   -0.01796   -0.02836
 63 Cl   -0.00111    0.01057   -0.01117
 64 Cl    0.01218   -0.00440    0.00773
 65 Cl    0.03527   -0.04803    0.03432
 66 Cl   -0.02656   -0.03179   -0.01028
 67 Cl    0.01284    0.03270   -0.00385
 68 Cl   -0.01704    0.00345    0.01711
 69 Cl    0.01114   -0.01519   -0.01691

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.906517    1.828215   10.080086    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.549197    0.530159   11.841200    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.210356    0.513393   11.859375    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.867449    1.831070   13.688841    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.555707    0.519847   15.532882    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184816    0.522046   15.533143    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.872174    1.831136   17.372187    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.555577    0.538381   19.286547    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192602    0.515787   19.205510    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.536941    3.149204   11.817186    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567902    3.143554   15.534853    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.628878    3.144265   19.331190    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.166762    1.833563    9.854045    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.828068    0.513597   11.811423    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.110677    1.834658   13.691177    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811971    0.518436   15.537440    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.138399    1.824756   17.413492    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.838664    0.500484   19.312122    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.523119    1.809908    9.998698    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.449962    4.454608   10.095898    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.176272    3.142145   11.883859    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.819666    3.125135   11.824954    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.506894    1.826619   13.691542    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.488247    4.451093   13.699119    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.180500    3.133797   15.529032    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810674    3.133428   15.537958    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.531559    1.815361   17.374446    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.490868    4.447208   17.344915    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.227531    3.132834   19.136430    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.846766    3.120485   19.247457    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.833785    4.465829    9.967420    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.842346    7.086044    9.905182    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.543339    5.757394   11.817513    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.140710    5.772139   11.849301    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.857024    4.456288   13.689951    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.862264    7.068770   13.688423    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.557213    5.752679   15.540865    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.160487    5.759321   15.536958    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.849711    4.458123   17.404111    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.846711    7.069145   17.422707    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.495904    5.749152   19.351751    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.135376    5.773860   19.253674    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.056652    4.443800    9.912508    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.131655    7.053604    9.955082    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.805147    5.755981   11.860561    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.099767    4.443305   13.694009    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115540    7.065883   13.695345    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.796417    5.762476   15.535927    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.125711    4.434446   17.405934    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.118200    7.058053   17.380115    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.749835    5.760261   19.144601    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.490548    7.069852   10.027445    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.481947    7.065974   13.690977    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.455318    7.075345   17.373808    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.368248    4.319926   20.930126    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.355218    3.237762    8.332657    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.315714    5.729372    8.410208    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.196150    1.819860   21.177993    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.441867    7.814934   24.232301    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.835343    0.507269    7.982791    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.499995    5.765822    8.068350    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.402784    1.844361   20.806319    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.898329    7.062884   21.218695    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.283266   -0.106206    5.035108    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.121265    6.145211    5.000176    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.555058    1.525955   24.191830    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.593764    4.570454   20.939844    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.125273    3.020132    8.262942    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.118245    0.534274    8.418077    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.583780    7.060377   20.824402    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:42:05 -4670.576645  -3.09
iter:   2 05:42:57 -4670.569152  -4.38  -3.20
iter:   3 05:43:50 -4670.568659c -5.08  -3.30
iter:   4 05:44:42 -4670.567874c -5.01  -3.33
iter:   5 05:45:34 -4670.566957c -4.84  -3.41
iter:   6 05:46:27 -4670.565234c -4.94  -3.65
iter:   7 05:47:30 -4670.565500c -5.92  -3.90
iter:   8 05:48:28 -4670.565147c -5.80  -4.00c
iter:   9 05:49:22 -4670.565140c -6.47  -4.21c
iter:  10 05:50:14 -4670.565129c -6.95  -4.22c
iter:  11 05:51:07 -4670.565108c -6.50  -4.28c
iter:  12 05:52:01 -4670.565100c -7.47c -4.52c

Converged after 12 iterations.

Dipole moment: (-13.808411, -27.714629, 0.002937) |e|*Ang

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

Kinetic:       +562.393883
Potential:     -581.845193
External:        +0.000000
XC:            -4650.109448
Entropy (-ST):   -0.593969
Local:           -0.707357
--------------------------
Free energy:   -4670.862084
Extrapolated:  -4670.565100

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.19059    1.84362
  0   352     -0.12206    1.71186
  0   353     -0.07271    1.56776
  0   354      0.00184    1.26497

  1   351     -0.12041    1.70776
  1   352      0.11384    0.71921
  1   353      0.14889    0.56682
  1   354      0.21389    0.34227


Fermi level: 0.05613

No gap

Forces in eV/Ang:
  0 Cu   -0.00659   -0.00274   -0.00929
  1 Cu   -0.00058   -0.00239   -0.00516
  2 Cu   -0.00822   -0.00726   -0.00131
  3 Cu    0.00523   -0.00722    0.01000
  4 Cu    0.01472    0.00788   -0.00829
  5 Cu   -0.00265    0.00314   -0.00441
  6 Cu    0.00158    0.01044    0.00546
  7 Cu    0.00370    0.00716   -0.01523
  8 Cu   -0.00885    0.00616    0.00257
  9 Cu    0.02693   -0.01074    0.00614
 10 Cu   -0.00712   -0.01450    0.00094
 11 Cu    0.00159   -0.00125    0.00830
 12 Cu   -0.01077   -0.00205    0.00833
 13 Cu   -0.00981    0.01755   -0.00082
 14 Cu   -0.00461   -0.00446   -0.00224
 15 Cu   -0.01096    0.01138   -0.00612
 16 Cu   -0.01952   -0.00554    0.00237
 17 Cu   -0.00918   -0.02050   -0.02345
 18 Cu   -0.02265    0.00598   -0.00540
 19 Cu    0.01732   -0.00445   -0.01170
 20 Cu   -0.00229    0.00071    0.01266
 21 Cu   -0.00833    0.00632    0.02242
 22 Cu    0.00248   -0.00078    0.00190
 23 Cu   -0.00764   -0.00487   -0.01186
 24 Cu    0.00285    0.01416    0.00569
 25 Cu    0.01260    0.00757    0.01051
 26 Cu   -0.00743   -0.01640    0.00554
 27 Cu   -0.01362    0.00019   -0.01624
 28 Cu   -0.01338   -0.00470    0.00679
 29 Cu   -0.02123    0.01177    0.01236
 30 Cu    0.01262   -0.00691   -0.00314
 31 Cu    0.02270    0.01135    0.01367
 32 Cu    0.01219    0.01571   -0.02178
 33 Cu    0.01626    0.01439   -0.00207
 34 Cu   -0.00737   -0.02102   -0.00313
 35 Cu   -0.00136   -0.01423    0.02531
 36 Cu    0.01048    0.00274   -0.01508
 37 Cu    0.00197    0.00455   -0.00549
 38 Cu    0.00929   -0.00591   -0.00489
 39 Cu    0.01005   -0.00693   -0.01234
 40 Cu    0.01164    0.01217    0.01067
 41 Cu    0.02061    0.00083    0.01307
 42 Cu   -0.00865    0.00388   -0.00965
 43 Cu   -0.02533   -0.02696    0.01013
 44 Cu   -0.01064   -0.01353   -0.00544
 45 Cu    0.02006    0.01090    0.00081
 46 Cu   -0.00688   -0.00176    0.01152
 47 Cu    0.00194   -0.01578   -0.00081
 48 Cu   -0.00160    0.01880   -0.00361
 49 Cu   -0.00407    0.00772    0.00729
 50 Cu    0.01335   -0.00122    0.00840
 51 Cu   -0.00110    0.00066   -0.02747
 52 Cu    0.01177    0.00096    0.00683
 53 Cu    0.00840    0.00818    0.00286
 54 Cl   -0.00782    0.02173    0.01542
 55 Cl    0.01912    0.00382   -0.02500
 56 Cl    0.00789   -0.00413    0.00939
 57 Cl    0.00785    0.00809    0.00161
 58 Cl    0.00165    0.00203   -0.00958
 59 Cl    0.00876    0.00535    0.00531
 60 Cl   -0.01148    0.00235    0.00017
 61 Cl   -0.01159    0.01131    0.01533
 62 Cl   -0.02138   -0.00636   -0.01124
 63 Cl   -0.00889    0.01467   -0.00804
 64 Cl    0.01042    0.00195    0.00509
 65 Cl    0.00250   -0.01110    0.00983
 66 Cl    0.01258   -0.02278    0.01307
 67 Cl   -0.02117    0.02894   -0.01899
 68 Cl   -0.00701   -0.01410    0.00651
 69 Cl    0.00676   -0.01557   -0.01086

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.901355    1.827538   10.081204    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.546365    0.530205   11.840174    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.209418    0.513370   11.861726    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.867082    1.832019   13.688843    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.556906    0.520675   15.530307    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184577    0.523008   15.531145    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.871176    1.831715   17.370804    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.556477    0.539414   19.287867    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192709    0.516202   19.203370    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.538360    3.149225   11.818426    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567226    3.142853   15.534434    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.621694    3.142580   19.332153    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.160197    1.831672    9.849542    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.827321    0.513547   11.810877    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.110104    1.834602   13.690812    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811705    0.519662   15.535746    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.136469    1.823372   17.411998    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.839305    0.501332   19.313409    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.515304    1.809367   10.003862    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.457707    4.454441   10.094627    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.176295    3.142982   11.885284    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.819684    3.124171   11.826878    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.507287    1.827113   13.691382    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.487705    4.450299   13.697727    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.180367    3.135790   15.528721    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811425    3.133868   15.537758    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.529624    1.813809   17.372368    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.490020    4.447259   17.342273    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.220993    3.132192   19.135555    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.838487    3.120406   19.241522    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.842124    4.465376    9.972394    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.843481    7.086228    9.900335    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.545475    5.760259   11.815499    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.142758    5.773963   11.849959    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.856111    4.455511   13.689822    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.862018    7.067955   13.690827    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.558062    5.753419   15.539250    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.160474    5.759745   15.536013    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.849623    4.459170   17.402026    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.848908    7.071006   17.421874    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.502614    5.753105   19.352007    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.143019    5.774618   19.249699    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.063708    4.446976    9.912807    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.130473    7.053873    9.953458    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.806617    5.755207   11.860882    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.101026    4.444018   13.693929    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115573    7.066162   13.697091    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.796563    5.761179   15.535050    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.126048    4.435531   17.403642    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119760    7.059357   17.378880    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.755600    5.760530   19.143456    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.490585    7.069807   10.027784    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.482696    7.066392   13.690894    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.456664    7.076257   17.371931    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.357790    4.331190   20.924365    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.364263    3.225933    8.336824    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.323860    5.721348    8.411328    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.211080    1.814255   21.183986    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.442426    7.816344   24.246654    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.850147    0.499376    7.973849    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.483659    5.771146    8.063757    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.393216    1.851837   20.806035    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.878903    7.069550   21.223377    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.284282   -0.108839    5.018706    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.127528    6.146068    4.996950    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.551197    1.523683   24.227994    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.600313    4.558859   20.933153    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.115973    3.030473    8.268006    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.110371    0.538792    8.419686    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.589807    7.053216   20.822015    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:53:24 -4670.592234  -3.28
iter:   2 05:54:16 -4670.571041  -4.39  -3.11
iter:   3 05:55:10 -4670.569914c -5.32  -3.37
iter:   4 05:56:02 -4670.571163c -4.82  -3.44
iter:   5 05:56:55 -4670.569369c -5.50  -3.52
iter:   6 05:57:48 -4670.568204c -5.40  -3.70
iter:   7 05:58:42 -4670.568636c -5.77  -3.89
iter:   8 05:59:35 -4670.568424c -6.31  -4.03c
iter:   9 06:00:28 -4670.568400c -5.92  -4.23c
iter:  10 06:01:21 -4670.568415c -7.10  -4.44c
iter:  11 06:02:14 -4670.568408c -7.59c -4.51c

Converged after 11 iterations.

Dipole moment: (-12.687968, -27.655790, 0.001432) |e|*Ang

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

Kinetic:       +562.360236
Potential:     -581.814035
External:        +0.000000
XC:            -4650.109560
Entropy (-ST):   -0.593895
Local:           -0.708102
--------------------------
Free energy:   -4670.865355
Extrapolated:  -4670.568408

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.19362    1.84513
  0   352     -0.12324    1.70990
  0   353     -0.07444    1.56694
  0   354     -0.00042    1.26631

  1   351     -0.12053    1.70311
  1   352      0.11068    0.72468
  1   353      0.14766    0.56380
  1   354      0.21185    0.34245


Fermi level: 0.05416

No gap

Forces in eV/Ang:
  0 Cu   -0.01112    0.00383   -0.01453
  1 Cu    0.00409   -0.00422   -0.00048
  2 Cu   -0.01505   -0.01254   -0.00761
  3 Cu    0.00576   -0.01202    0.00727
  4 Cu    0.01055    0.00363    0.00006
  5 Cu   -0.00291   -0.00006    0.00257
  6 Cu   -0.00411    0.00971    0.00637
  7 Cu    0.00163    0.00283   -0.01910
  8 Cu   -0.00710    0.00340    0.00769
  9 Cu    0.01301   -0.00852   -0.00098
 10 Cu   -0.00335   -0.01000    0.00219
 11 Cu    0.00098    0.00657    0.00507
 12 Cu   -0.00871    0.00080    0.00940
 13 Cu   -0.00965    0.01296   -0.00177
 14 Cu   -0.00025   -0.00484   -0.00355
 15 Cu   -0.00815    0.00676   -0.00155
 16 Cu   -0.01324    0.00098    0.00832
 17 Cu   -0.01313   -0.01326   -0.02366
 18 Cu   -0.01551    0.01130   -0.00857
 19 Cu    0.01412   -0.00947    0.00125
 20 Cu    0.00004    0.00123    0.00389
 21 Cu    0.00106    0.01408    0.00925
 22 Cu   -0.00325   -0.00100    0.00519
 23 Cu   -0.00208    0.00356   -0.00404
 24 Cu    0.00094    0.00490    0.00052
 25 Cu    0.00563    0.00672    0.00552
 26 Cu   -0.00999   -0.00787    0.00827
 27 Cu   -0.01211    0.00228   -0.00439
 28 Cu   -0.01423    0.00600    0.00690
 29 Cu   -0.01765    0.00897    0.00928
 30 Cu    0.00887   -0.00523   -0.00271
 31 Cu    0.01705    0.00851    0.02070
 32 Cu    0.01072    0.00815   -0.01227
 33 Cu    0.01772    0.00917   -0.00573
 34 Cu   -0.00024   -0.01177   -0.00531
 35 Cu    0.00297   -0.01057    0.00941
 36 Cu    0.00698    0.00100   -0.00437
 37 Cu    0.00737    0.00632   -0.00689
 38 Cu    0.00384   -0.00661    0.00572
 39 Cu    0.00725   -0.01335   -0.01190
 40 Cu    0.01130    0.00057    0.00476
 41 Cu    0.01314   -0.00099    0.00486
 42 Cu   -0.00723   -0.00666   -0.00618
 43 Cu   -0.02075   -0.02171    0.01705
 44 Cu   -0.00873   -0.00873   -0.00479
 45 Cu    0.01463    0.01039   -0.00468
 46 Cu   -0.00733   -0.00427    0.00020
 47 Cu    0.00155   -0.00618   -0.00167
 48 Cu    0.00334    0.01722    0.00530
 49 Cu   -0.00330    0.00052    0.00682
 50 Cu    0.01533   -0.00324    0.00238
 51 Cu   -0.00222   -0.00069   -0.01923
 52 Cu    0.00834   -0.00292    0.00218
 53 Cu    0.01268    0.00750    0.00403
 54 Cl    0.00364    0.02036    0.01109
 55 Cl    0.00119    0.00331   -0.02006
 56 Cl    0.00450   -0.00729   -0.00142
 57 Cl    0.00565    0.00281    0.00583
 58 Cl    0.00055   -0.00396    0.00416
 59 Cl    0.00927    0.00729    0.00946
 60 Cl   -0.00339    0.00006   -0.00658
 61 Cl   -0.01023    0.01179    0.01761
 62 Cl   -0.01067   -0.00872    0.00037
 63 Cl    0.00231    0.00543   -0.01526
 64 Cl    0.00697    0.00381   -0.00207
 65 Cl   -0.00279   -0.00147    0.02534
 66 Cl    0.00222   -0.01347    0.01513
 67 Cl   -0.00400    0.01767   -0.00683
 68 Cl   -0.01010   -0.00075   -0.00488
 69 Cl    0.00947   -0.01589    0.00113

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.880708    1.824832   10.085679    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.535034    0.530388   11.836066    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.205667    0.513278   11.871132    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.865613    1.835817   13.688852    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.561705    0.523988   15.520010    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.183621    0.526859   15.523153    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.867187    1.834030   17.365274    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.560077    0.543546   19.293149    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.193137    0.517864   19.194811    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.544037    3.149308   11.823388    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.564520    3.140047   15.532760    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.592958    3.135840   19.336008    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.133936    1.824108    9.831529    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.824333    0.513345   11.808695    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107811    1.834376   13.689353    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810640    0.524569   15.528969    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.128746    1.817835   17.406025    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.841867    0.504725   19.318558    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.484043    1.807201   10.024517    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.488688    4.453770   10.089542    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.176387    3.146328   11.890985    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.819754    3.120316   11.834577    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.508863    1.829092   13.690742    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.485536    4.447123   13.692159    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.179838    3.143762   15.527479    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814428    3.135628   15.536954    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.521887    1.807599   17.364055    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.486627    4.447462   17.331704    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.194842    3.129628   19.132055    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.805374    3.120090   19.217780    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.875478    4.463565    9.992288    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.848019    7.086963    9.880948    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.554020    5.771718   11.807443    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.150948    5.781261   11.852589    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.852456    4.452407   13.689304    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.861032    7.064698   13.700444    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.561458    5.756375   15.532791    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.160421    5.761441   15.532232    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.849273    4.463354   17.393687    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.857696    7.078450   17.418538    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.529456    5.768920   19.353032    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.173590    5.777650   19.233797    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.091930    4.459677    9.914004    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.125746    7.054948    9.946961    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.812499    5.752114   11.862162    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.106062    4.446868   13.693611    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115705    7.067277   13.704076    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.797147    5.755990   15.531545    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.127397    4.439867   17.394473    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.126001    7.064574   17.373941    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.778659    5.761605   19.138879    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.490732    7.069623   10.029140    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.485695    7.068063   13.690558    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.462045    7.079906   17.364420    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.315956    4.376246   20.901322    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.400440    3.178615    8.353491    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.356442    5.689249    8.415808    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.270798    1.791834   21.207958    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.444661    7.821984   24.304062    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.909360    0.467803    7.938081    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.418314    5.792439    8.045382    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.354943    1.881739   20.804899    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.801198    7.096216   21.242108    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.288348   -0.119374    4.953097    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.152581    6.149499    4.984045    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.535752    1.514593   24.372652    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.626509    4.512480   20.906387    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.078776    3.071839    8.288263    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.078875    0.556867    8.426122    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.613914    7.024573   20.812468    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:03:38 -4670.899340  -2.07
iter:   2 06:04:31 -4670.616958  -3.15  -2.50
iter:   3 06:05:24 -4670.611273c -3.97  -2.74
iter:   4 06:06:16 -4670.602097c -4.22  -2.78
iter:   5 06:07:14 -4670.575538c -3.75  -2.82
iter:   6 06:08:07 -4670.565515c -4.42  -3.14
iter:   7 06:09:00 -4670.570849c -4.38  -3.22
iter:   8 06:09:53 -4670.568679c -5.51  -3.42
iter:   9 06:10:50 -4670.565293c -4.72  -3.58
iter:  10 06:11:43 -4670.565630c -5.61  -3.72
iter:  11 06:12:37 -4670.565255c -5.72  -3.71
iter:  12 06:13:32 -4670.565092c -6.67  -3.93
iter:  13 06:14:37 -4670.564816c -5.79  -3.99
iter:  14 06:15:46 -4670.564817c -7.19  -4.35c
iter:  15 06:16:46 -4670.564863c -6.62  -4.42c
iter:  16 06:17:39 -4670.564868c -7.36  -4.49c
iter:  17 06:18:33 -4670.564859c -7.48c -4.44c

Converged after 17 iterations.

Dipole moment: (-8.111238, -27.405364, -0.000348) |e|*Ang

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

Kinetic:       +562.671107
Potential:     -582.099322
External:        +0.000000
XC:            -4650.137744
Entropy (-ST):   -0.593216
Local:           -0.702293
--------------------------
Free energy:   -4670.861467
Extrapolated:  -4670.564859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.20485    1.85198
  0   352     -0.12691    1.70320
  0   353     -0.07975    1.56341
  0   354     -0.00762    1.27028

  1   351     -0.12287    1.69284
  1   352      0.09986    0.74547
  1   353      0.14584    0.54569
  1   354      0.20708    0.33801


Fermi level: 0.04781

No gap

Forces in eV/Ang:
  0 Cu   -0.03440    0.03558   -0.03158
  1 Cu    0.00571   -0.00737    0.01495
  2 Cu   -0.03353   -0.02952   -0.02733
  3 Cu    0.00329   -0.02473   -0.00737
  4 Cu   -0.01372   -0.00894    0.03348
  5 Cu   -0.00078   -0.01138    0.02715
  6 Cu   -0.03561    0.00836    0.01477
  7 Cu   -0.01627   -0.00710   -0.03256
  8 Cu    0.00081   -0.00142    0.02574
  9 Cu   -0.03763    0.00497   -0.02290
 10 Cu    0.00188    0.01009    0.00870
 11 Cu   -0.01324    0.02191   -0.00707
 12 Cu   -0.00875    0.00059    0.01385
 13 Cu   -0.00938   -0.00329   -0.01068
 14 Cu    0.01357   -0.00427   -0.01188
 15 Cu    0.00740   -0.00776    0.01794
 16 Cu    0.00531    0.02754    0.03627
 17 Cu   -0.01535    0.01993   -0.02963
 18 Cu    0.02234    0.02308   -0.02216
 19 Cu    0.01039   -0.04076    0.05097
 20 Cu    0.00959   -0.00077   -0.02382
 21 Cu    0.03437    0.03112   -0.03746
 22 Cu   -0.01724   -0.00490    0.00952
 23 Cu    0.02297    0.03279    0.02420
 24 Cu   -0.00640   -0.02807   -0.01469
 25 Cu   -0.01364    0.00025   -0.00505
 26 Cu   -0.01210    0.02983    0.02077
 27 Cu   -0.00029    0.00623    0.03661
 28 Cu   -0.02320    0.04789   -0.00006
 29 Cu   -0.00066   -0.01295   -0.00812
 30 Cu   -0.01116    0.00842   -0.00654
 31 Cu   -0.01860    0.00078    0.04178
 32 Cu    0.00875   -0.01502    0.01973
 33 Cu    0.01500   -0.01134   -0.01496
 34 Cu    0.01904    0.02618   -0.01730
 35 Cu    0.01234    0.00799   -0.05556
 36 Cu   -0.00720   -0.00777    0.03745
 37 Cu    0.02358    0.01411   -0.00799
 38 Cu   -0.01466   -0.00419    0.03832
 39 Cu   -0.00344   -0.03016   -0.00914
 40 Cu    0.01541   -0.03140   -0.01509
 41 Cu   -0.01539   -0.00296   -0.02423
 42 Cu    0.01212   -0.04126    0.00124
 43 Cu    0.01362    0.00574    0.04143
 44 Cu    0.01269    0.00924   -0.00127
 45 Cu   -0.00121    0.00535   -0.02480
 46 Cu   -0.00054   -0.01212   -0.04652
 47 Cu    0.00494    0.02453   -0.00060
 48 Cu    0.01436    0.00225    0.03114
 49 Cu    0.01104   -0.02552    0.00298
 50 Cu    0.02987   -0.01943   -0.02464
 51 Cu   -0.00735   -0.00457    0.00549
 52 Cu   -0.00528   -0.01604   -0.01166
 53 Cu    0.02762    0.00372    0.00586
 54 Cl    0.03520    0.01676   -0.01612
 55 Cl   -0.04480   -0.01361   -0.00526
 56 Cl   -0.03655   -0.00140   -0.04646
 57 Cl   -0.00311   -0.03188    0.00189
 58 Cl   -0.00804    0.00909   -0.03069
 59 Cl    0.00515    0.00614    0.03966
 60 Cl    0.01950    0.00907   -0.02851
 61 Cl    0.01461    0.00899    0.02588
 62 Cl    0.00882    0.00745    0.01594
 63 Cl    0.02418   -0.02553   -0.00451
 64 Cl   -0.01695    0.02590    0.00185
 65 Cl    0.00717   -0.00970   -0.01409
 66 Cl   -0.02145   -0.00247    0.00953
 67 Cl    0.03735   -0.01478    0.03035
 68 Cl    0.00385    0.04315   -0.04315
 69 Cl   -0.00512   -0.01084    0.03525

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.894030    1.826578   10.082792    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.542345    0.530270   11.838716    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.208088    0.513337   11.865063    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.866561    1.833367   13.688846    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.558609    0.521851   15.526654    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184238    0.524375   15.528309    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.869761    1.832536   17.368842    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.557754    0.540880   19.289741    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192861    0.516792   19.200333    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.540374    3.149254   11.820186    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.566266    3.141857   15.533840    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.611499    3.140189   19.333521    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.150880    1.828988    9.843151    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.826261    0.513475   11.810103    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.109291    1.834521   13.690294    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811327    0.521403   15.533341    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.133729    1.821407   17.409879    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.840214    0.502536   19.315236    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.504213    1.808598   10.011190    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.468698    4.454203   10.092823    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.176327    3.144169   11.887307    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.819709    3.122803   11.829610    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.507846    1.827815   13.691155    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.486935    4.449172   13.695751    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.180179    3.138619   15.528281    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812490    3.134492   15.537473    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.526879    1.811606   17.369419    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.488816    4.447331   17.338523    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.211715    3.131283   19.134313    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.826739    3.120294   19.233099    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.853958    4.464734    9.979452    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.845091    7.086489    9.893457    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.548507    5.764324   11.812641    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.145663    5.776552   11.850892    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.854814    4.454410   13.689638    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.861668    7.066800   13.694239    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.559267    5.754468   15.536958    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.160455    5.760347   15.534672    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.849499    4.460654   17.399067    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.852026    7.073647   17.420690    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.512137    5.758716   19.352371    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.153865    5.775694   19.244057    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.073720    4.451482    9.913232    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.128796    7.054255    9.951153    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.808704    5.754110   11.861336    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.102812    4.445029   13.693816    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115620    7.066557   13.699569    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.796770    5.759338   15.533807    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.126527    4.437069   17.400389    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.121974    7.061208   17.377128    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.763781    5.760911   19.141833    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.490637    7.069742   10.028265    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.483760    7.066985   13.690775    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.458573    7.077552   17.369266    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.342948    4.347175   20.916190    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.377098    3.209145    8.342737    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.335419    5.709960    8.412917    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.232267    1.806300   21.192491    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.443219    7.818345   24.267021    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.871155    0.488175    7.961159    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.460476    5.778700    8.057238    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.379637    1.862445   20.805632    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.851334    7.079011   21.230023    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.285725   -0.112577    4.995429    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.136417    6.147285    4.992371    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.545717    1.520458   24.279316    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.609607    4.542404   20.923657    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.102776    3.045149    8.275193    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.099197    0.545205    8.421969    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.598360    7.043054   20.818628    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:19:57 -4670.672243  -2.47
iter:   2 06:20:51 -4670.611036  -3.47  -2.67
iter:   3 06:21:46 -4670.599012c -4.17  -2.86
iter:   4 06:22:39 -4670.580370c -4.71  -2.91
iter:   5 06:23:33 -4670.571497c -4.14  -3.04
iter:   6 06:24:26 -4670.573857c -4.92  -3.35
iter:   7 06:25:20 -4670.573537c -5.15  -3.39
iter:   8 06:26:13 -4670.571534c -5.53  -3.56
iter:   9 06:27:07 -4670.570264c -5.11  -3.79
iter:  10 06:28:02 -4670.570187c -6.37  -4.06c
iter:  11 06:28:55 -4670.570193c -6.11  -4.12c
iter:  12 06:29:48 -4670.570246c -6.47  -4.17c
iter:  13 06:30:41 -4670.570219c -7.03  -4.33c
iter:  14 06:31:35 -4670.570238c -7.50c -4.51c

Converged after 14 iterations.

Dipole moment: (-11.066775, -27.568672, 0.000711) |e|*Ang

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

Kinetic:       +562.501673
Potential:     -581.955047
External:        +0.000000
XC:            -4650.118020
Entropy (-ST):   -0.593734
Local:           -0.701977
--------------------------
Free energy:   -4670.867105
Extrapolated:  -4670.570238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.19747    1.84731
  0   352     -0.12452    1.70732
  0   353     -0.07632    1.56544
  0   354     -0.00306    1.26776

  1   351     -0.12084    1.69800
  1   352      0.10672    0.73225
  1   353      0.14663    0.55860
  1   354      0.20981    0.34166


Fermi level: 0.05184

No gap

Forces in eV/Ang:
  0 Cu   -0.01950    0.01604   -0.02050
  1 Cu    0.00387   -0.00544    0.00450
  2 Cu   -0.02205   -0.01763   -0.01516
  3 Cu    0.00374   -0.01791    0.00169
  4 Cu    0.00298   -0.00051    0.01199
  5 Cu   -0.00295   -0.00450    0.01156
  6 Cu   -0.01621    0.01006    0.01188
  7 Cu   -0.00521   -0.00219   -0.02526
  8 Cu   -0.00450    0.00198    0.01181
  9 Cu   -0.00442   -0.00334   -0.00960
 10 Cu   -0.00095   -0.00261    0.00695
 11 Cu   -0.00393    0.01415   -0.00318
 12 Cu   -0.00881    0.00296    0.01348
 13 Cu   -0.00823    0.00739   -0.00597
 14 Cu    0.00483   -0.00443   -0.00844
 15 Cu   -0.00294    0.00110    0.00545
 16 Cu   -0.00564    0.01190    0.02173
 17 Cu   -0.01355    0.00089   -0.02723
 18 Cu   -0.00265    0.01502   -0.01414
 19 Cu    0.01167   -0.02084    0.01966
 20 Cu    0.00327    0.00056   -0.00884
 21 Cu    0.01241    0.02026   -0.00688
 22 Cu   -0.00782   -0.00256    0.00543
 23 Cu    0.00860    0.01544    0.00533
 24 Cu   -0.00250   -0.00714   -0.00293
 25 Cu   -0.00180    0.00482    0.00355
 26 Cu   -0.01108    0.00741    0.01563
 27 Cu   -0.00754    0.00396    0.01327
 28 Cu   -0.01755    0.02077    0.00339
 29 Cu   -0.01117    0.00103    0.00222
 30 Cu    0.00237   -0.00048   -0.00350
 31 Cu    0.00325    0.00371    0.03049
 32 Cu    0.00860   -0.00136   -0.00159
 33 Cu    0.01737    0.00077   -0.00902
 34 Cu    0.00734    0.00274   -0.01119
 35 Cu    0.00719   -0.00300   -0.01450
 36 Cu    0.00133   -0.00272    0.01238
 37 Cu    0.01395    0.00909   -0.00621
 38 Cu   -0.00219   -0.00539    0.01892
 39 Cu    0.00295   -0.02031   -0.00830
 40 Cu    0.01216   -0.01291   -0.00740
 41 Cu    0.00330   -0.00113   -0.00644
 42 Cu   -0.00006   -0.01985    0.00125
 43 Cu   -0.00725   -0.01091    0.02672
 44 Cu   -0.00025   -0.00288   -0.00349
 45 Cu    0.00761    0.00857   -0.01399
 46 Cu   -0.00573   -0.00739   -0.01624
 47 Cu    0.00323    0.00533   -0.00051
 48 Cu    0.00640    0.01182    0.01586
 49 Cu    0.00217   -0.00986    0.00810
 50 Cu    0.02044   -0.00965   -0.00924
 51 Cu   -0.00407   -0.00155   -0.00894
 52 Cu    0.00360   -0.00755   -0.00320
 53 Cu    0.01844    0.00444    0.00621
 54 Cl    0.01650    0.01671    0.00416
 55 Cl   -0.01780   -0.00683   -0.01896
 56 Cl   -0.02139   -0.00773   -0.02003
 57 Cl    0.00221   -0.02376    0.00797
 58 Cl   -0.00255   -0.00259    0.01138
 59 Cl    0.00809   -0.00620    0.01438
 60 Cl    0.00701    0.01848   -0.02004
 61 Cl    0.00788    0.01322    0.01961
 62 Cl   -0.00347    0.01408    0.00674
 63 Cl    0.01900   -0.01354   -0.00954
 64 Cl    0.00155    0.00176   -0.01792
 65 Cl   -0.00348    0.00495    0.00056
 66 Cl   -0.00896   -0.01605    0.01318
 67 Cl    0.01136    0.00551   -0.00064
 68 Cl    0.00364    0.01801   -0.02062
 69 Cl   -0.00818   -0.01543    0.01075

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.882884    1.827964   10.079680    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.539657    0.529916   11.839442    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.204014    0.514072   11.866962    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.866931    1.834208   13.689695    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.561407    0.522726   15.525384    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.183329    0.525138   15.527526    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.866658    1.833957   17.369592    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.557682    0.540924   19.287193    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192584    0.516820   19.198131    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.542280    3.149023   11.820493    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.566115    3.141064   15.535505    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.600878    3.140534   19.334751    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.140889    1.826814    9.841723    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.822688    0.514686   11.811908    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.109790    1.834231   13.690341    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810580    0.522444   15.532446    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.129390    1.821279   17.409085    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.837798    0.504264   19.308231    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.495233    1.811363   10.011636    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.481255    4.452757   10.088159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.177530    3.145243   11.886289    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.820365    3.122223   11.829163    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.508036    1.828727   13.692979    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.488185    4.448362   13.694339    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.180291    3.140762   15.529214    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813347    3.134731   15.539138    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.520961    1.811503   17.369014    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.487902    4.446490   17.339772    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.198786    3.132310   19.139813    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.816183    3.121336   19.229207    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.864859    4.463274    9.983966    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.846306    7.086592    9.895466    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.552849    5.765816   11.812173    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.151583    5.776801   11.851951    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.854694    4.452967   13.689354    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.862739    7.065647   13.696234    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.560546    5.754850   15.535624    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.162738    5.760602   15.532480    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.850942    4.461434   17.399363    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.857353    7.072849   17.417289    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.523323    5.759738   19.347457    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.164674    5.773464   19.241142    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.083308    4.450940    9.912607    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.126455    7.055634    9.956112    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.810937    5.752207   11.860407    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.104294    4.444928   13.692663    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114296    7.065423   13.700539    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.797312    5.756714   15.533250    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.127721    4.438408   17.399577    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.123793    7.060764   17.375033    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.776807    5.759739   19.143140    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.489165    7.069876   10.028173    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.485878    7.066730   13.690470    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.463428    7.076149   17.367980    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.338244    4.363953   20.917981    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.378047    3.196391    8.337699    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.340452    5.703707    8.413255    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.253404    1.797206   21.197446    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.446202    7.827007   24.298525    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.889463    0.479646    7.957655    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.439476    5.789597    8.055197    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.369109    1.871000   20.805392    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.825815    7.089623   21.225205    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.285667   -0.119652    4.957606    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.148573    6.149163    4.967583    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.537272    1.517262   24.329648    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.606017    4.524682   20.924430    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.101686    3.061424    8.274908    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.088591    0.550962    8.424250    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.605285    7.035719   20.813219    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:32:58 -4670.600495  -2.99
iter:   2 06:33:51 -4670.600084  -4.00  -3.01
iter:   3 06:34:43 -4670.576278c -4.70  -3.02
iter:   4 06:35:36 -4670.572944c -5.18  -3.28
iter:   5 06:36:30 -4670.572839c -4.82  -3.47
iter:   6 06:37:25 -4670.572419c -4.97  -3.62
iter:   7 06:38:19 -4670.572310c -6.11  -3.87
iter:   8 06:39:20 -4670.571812c -5.50  -3.95
iter:   9 06:40:13 -4670.571808c -6.41  -4.12c
iter:  10 06:41:05 -4670.571804c -7.10  -4.27c
iter:  11 06:41:58 -4670.571767c -7.04  -4.29c
iter:  12 06:42:50 -4670.571753c -6.72  -4.52c
iter:  13 06:43:43 -4670.571755c -7.56c -4.59c

Converged after 13 iterations.

Dipole moment: (-10.291941, -27.852022, 0.001075) |e|*Ang

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

Kinetic:       +562.194763
Potential:     -581.719456
External:        +0.000000
XC:            -4650.044694
Entropy (-ST):   -0.594297
Local:           -0.705219
--------------------------
Free energy:   -4670.868903
Extrapolated:  -4670.571755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.20248    1.84819
  0   352     -0.12807    1.70521
  0   353     -0.08063    1.56517
  0   354     -0.00739    1.26750

  1   351     -0.12344    1.69339
  1   352      0.10188    0.73436
  1   353      0.14086    0.56416
  1   354      0.20535    0.34186


Fermi level: 0.04745

No gap

Forces in eV/Ang:
  0 Cu   -0.00830    0.01025   -0.01532
  1 Cu    0.00772   -0.00227    0.00548
  2 Cu   -0.02061   -0.01085   -0.02503
  3 Cu    0.00566   -0.01507   -0.00199
  4 Cu   -0.00921   -0.00501    0.01845
  5 Cu    0.00236   -0.00654    0.01687
  6 Cu   -0.01424    0.00586    0.00688
  7 Cu   -0.01299   -0.00503   -0.01904
  8 Cu   -0.00169    0.00359    0.01943
  9 Cu   -0.01235   -0.00336   -0.00867
 10 Cu   -0.00064    0.00380   -0.00189
 11 Cu   -0.01110    0.00669    0.01168
 12 Cu   -0.00969    0.00410    0.00440
 13 Cu   -0.01020    0.00526   -0.00746
 14 Cu    0.00242   -0.00147   -0.00138
 15 Cu    0.00144   -0.00236    0.01014
 16 Cu   -0.00281    0.01114    0.01681
 17 Cu   -0.01051    0.00942   -0.02576
 18 Cu   -0.00412    0.00381   -0.00711
 19 Cu   -0.00296   -0.01339    0.02086
 20 Cu    0.00419   -0.00590   -0.00848
 21 Cu    0.01551    0.01859   -0.00754
 22 Cu   -0.01366   -0.00225    0.00147
 23 Cu    0.00694    0.01297    0.01274
 24 Cu   -0.00422   -0.01268   -0.00755
 25 Cu   -0.00820    0.00428   -0.00288
 26 Cu   -0.00920    0.01555    0.01332
 27 Cu   -0.00405    0.00551    0.01545
 28 Cu   -0.00345    0.01775   -0.00498
 29 Cu   -0.01540   -0.01032   -0.00577
 30 Cu    0.00375    0.01240   -0.00210
 31 Cu   -0.00608   -0.00286    0.02283
 32 Cu    0.00940   -0.00581    0.00608
 33 Cu    0.01198   -0.00742   -0.01512
 34 Cu    0.01554    0.00730   -0.00841
 35 Cu    0.00532    0.00125   -0.02078
 36 Cu    0.00291   -0.00659    0.01642
 37 Cu    0.01298    0.00483   -0.00045
 38 Cu   -0.00629   -0.00729    0.01251
 39 Cu    0.00039   -0.01437   -0.00681
 40 Cu    0.01355   -0.01126    0.00626
 41 Cu    0.00319    0.01018   -0.01351
 42 Cu    0.00764   -0.01280   -0.01697
 43 Cu   -0.00118   -0.00946    0.01406
 44 Cu    0.00108    0.00366   -0.00063
 45 Cu    0.00787    0.00468   -0.00601
 46 Cu    0.00177   -0.00135   -0.01888
 47 Cu    0.00447    0.01166    0.00182
 48 Cu    0.00589    0.00276    0.01399
 49 Cu    0.00641   -0.00569    0.00287
 50 Cu    0.01202   -0.00822   -0.00650
 51 Cu   -0.00221   -0.00442   -0.00992
 52 Cu   -0.00248   -0.00775   -0.00096
 53 Cu    0.01614    0.00623    0.00788
 54 Cl    0.00638    0.02121   -0.00103
 55 Cl   -0.00855   -0.00231   -0.01174
 56 Cl   -0.00346   -0.00547   -0.01167
 57 Cl   -0.00225   -0.00963    0.00187
 58 Cl    0.02891   -0.02985   -0.01215
 59 Cl    0.00764    0.01596    0.01886
 60 Cl    0.01246   -0.00561   -0.00920
 61 Cl   -0.00516   -0.00119    0.01741
 62 Cl    0.00491   -0.01642    0.01958
 63 Cl    0.00697   -0.00689   -0.01319
 64 Cl   -0.00750    0.02381   -0.00307
 65 Cl   -0.01857    0.01345    0.00783
 66 Cl    0.01053    0.00897    0.01034
 67 Cl   -0.00326   -0.00311    0.00472
 68 Cl   -0.00559    0.01837   -0.02371
 69 Cl    0.00615   -0.01398    0.02152

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.873255    1.829461   10.076834    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.538232    0.529126   11.839293    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.198388    0.513454   11.865204    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.867426    1.833181   13.689589    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.562138    0.523031   15.526788    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.182915    0.525460   15.529073    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.862373    1.835782   17.371815    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.556569    0.540390   19.284402    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192507    0.517542   19.199963    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.541950    3.148468   11.819117    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.565941    3.141205   15.536578    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.590792    3.140854   19.338947    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.131818    1.825488    9.838408    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.818803    0.516313   11.812424    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.110735    1.834029   13.690191    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810236    0.523087   15.532877    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.125752    1.822516   17.410821    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.834920    0.505628   19.303029    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.486657    1.813020   10.013377    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.490444    4.450872   10.087504    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.178894    3.145219   11.886037    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.822907    3.123386   11.827738    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.506779    1.829302   13.694480    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.490687    4.449402   13.694914    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.179242    3.140916   15.528915    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813378    3.135231   15.540305    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.515125    1.813081   17.370286    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.486635    4.446329   17.340785    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.188548    3.134670   19.142540    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.805139    3.120934   19.224640    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.874630    4.464124    9.987835    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.846643    7.086968    9.898127    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.557106    5.765893   11.812120    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.157674    5.776014   11.851232    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.856154    4.452725   13.688247    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.864131    7.065375   13.694979    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.561591    5.755009   15.535870    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.165428    5.761442   15.530520    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.850644    4.461757   17.400298    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.860706    7.071143   17.414355    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.533079    5.759530   19.346837    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.174170    5.774115   19.235196    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.092308    4.449724    9.908235    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.124682    7.055558    9.959100    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.813257    5.751593   11.858111    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.105986    4.445190   13.691088    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.113343    7.064743   13.698822    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.798785    5.756688   15.533591    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.129575    4.439725   17.400464    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.126756    7.060761   17.374783    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.787566    5.758047   19.142756    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.487433    7.068632   10.024690    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.487373    7.066039   13.690057    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.469060    7.076230   17.367204    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.332062    4.379663   20.916191    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.380885    3.185904    8.335545    ( 0.0000,  0.0000,  0.0000)
  56 Cl     3.344902    5.695961    8.412362    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.269186    1.787907   21.201618    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.450186    7.830993   24.318643    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.905574    0.473498    7.955297    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.424988    5.797519    8.051928    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.359687    1.878994   20.807418    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.807005    7.095697   21.225637    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.285658   -0.124584    4.929268    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.157272    6.152484    4.953177    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.530611    1.514359   24.371227    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.607839    4.512762   20.922422    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.097571    3.073338    8.277408    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.079592    0.558587    8.423891    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.612156    7.027374   20.810642    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:45:05 -4670.577336  -3.16
iter:   2 06:45:58 -4670.576132  -4.42  -3.22
iter:   3 06:46:56 -4670.574938c -5.17  -3.34
iter:   4 06:47:48 -4670.578162c -4.82  -3.42
iter:   5 06:48:40 -4670.573703c -5.14  -3.35
iter:   6 06:49:35 -4670.573325c -5.09  -3.65
iter:   7 06:50:28 -4670.573305c -6.18  -3.91
iter:   8 06:51:22 -4670.573048c -5.84  -4.02c
iter:   9 06:52:26 -4670.573017c -6.88  -4.30c
iter:  10 06:53:21 -4670.572921c -6.67  -4.36c
iter:  11 06:54:27 -4670.572921c -7.30  -4.53c
iter:  12 06:55:28 -4670.572927c -7.55c -4.62c

Converged after 12 iterations.

Dipole moment: (-9.523174, -27.883311, -0.001014) |e|*Ang

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

Kinetic:       +561.799391
Potential:     -581.417052
External:        +0.000000
XC:            -4649.952983
Entropy (-ST):   -0.594643
Local:           -0.704961
--------------------------
Free energy:   -4670.870249
Extrapolated:  -4670.572927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.20655    1.84919
  0   352     -0.13128    1.70485
  0   353     -0.08394    1.56504
  0   354     -0.01101    1.26875

  1   351     -0.12643    1.69244
  1   352      0.09789    0.73733
  1   353      0.13681    0.56701
  1   354      0.20158    0.34307


Fermi level: 0.04410

No gap

Forces in eV/Ang:
  0 Cu    0.00143    0.00093   -0.00484
  1 Cu   -0.00024    0.00120    0.00104
  2 Cu   -0.00862   -0.00583   -0.01995
  3 Cu   -0.00118   -0.00926   -0.00112
  4 Cu   -0.01521   -0.00392    0.01450
  5 Cu    0.00547   -0.00611    0.01159
  6 Cu   -0.01155    0.00021    0.00559
  7 Cu   -0.01480   -0.00450   -0.00773
  8 Cu   -0.00550    0.00372    0.02080
  9 Cu   -0.00753   -0.00099   -0.00312
 10 Cu   -0.00391    0.00354   -0.00908
 11 Cu   -0.01399   -0.00161    0.01769
 12 Cu   -0.00984    0.00368    0.01342
 13 Cu   -0.00637    0.00275   -0.00730
 14 Cu   -0.00612   -0.00065    0.00237
 15 Cu    0.00358   -0.00211    0.00588
 16 Cu   -0.00122    0.00533    0.00718
 17 Cu   -0.00138    0.00181   -0.00442
 18 Cu    0.00286   -0.00661   -0.00786
 19 Cu   -0.00503   -0.01014    0.00667
 20 Cu    0.00116   -0.01126   -0.00414
 21 Cu    0.00998    0.00654   -0.00056
 22 Cu   -0.00655   -0.00602   -0.00761
 23 Cu    0.00611    0.00245    0.01044
 24 Cu   -0.00450   -0.00965   -0.00599
 25 Cu   -0.00795    0.00177   -0.00603
 26 Cu   -0.00347    0.00923    0.00304
 27 Cu    0.00196    0.00807    0.00499
 28 Cu   -0.00002    0.00973    0.00093
 29 Cu   -0.00441   -0.01133    0.00332
 30 Cu   -0.00435    0.01545   -0.00177
 31 Cu   -0.01451   -0.00532    0.01500
 32 Cu    0.00298   -0.00379    0.00505
 33 Cu    0.00125   -0.00423   -0.00878
 34 Cu    0.01376    0.00726   -0.00465
 35 Cu   -0.00249    0.00520   -0.01477
 36 Cu    0.00621   -0.00613    0.00592
 37 Cu    0.00519   -0.00014    0.00751
 38 Cu   -0.00621   -0.00724    0.00476
 39 Cu    0.00040   -0.00116   -0.00039
 40 Cu    0.01459   -0.00037    0.01258
 41 Cu    0.00006    0.01450   -0.00926
 42 Cu    0.00914   -0.00484   -0.01758
 43 Cu    0.00497   -0.00634    0.00078
 44 Cu    0.01038    0.00567    0.00247
 45 Cu    0.00918    0.00234    0.00224
 46 Cu    0.01149    0.00688   -0.01332
 47 Cu    0.00947    0.00873    0.00164
 48 Cu    0.00095   -0.00848    0.00828
 49 Cu    0.00789    0.00021    0.00517
 50 Cu    0.00275    0.00076   -0.00281
 51 Cu    0.00254    0.00032   -0.01189
 52 Cu   -0.00548   -0.00161    0.00273
 53 Cu    0.00790    0.00947    0.01055
 54 Cl    0.00285    0.00488   -0.00432
 55 Cl   -0.00834   -0.00031   -0.00776
 56 Cl    0.00000   -0.00314   -0.01697
 57 Cl    0.00126    0.00522   -0.00342
 58 Cl    0.00135   -0.00069   -0.02340
 59 Cl    0.00731    0.01700    0.01552
 60 Cl    0.01178   -0.00684   -0.00944
 61 Cl   -0.00660   -0.00027    0.01442
 62 Cl   -0.00120   -0.00415    0.00657
 63 Cl    0.00014    0.00291   -0.00286
 64 Cl    0.00251    0.00556    0.00448
 65 Cl    0.00084   -0.00611   -0.00519
 66 Cl    0.01937   -0.00818    0.01066
 67 Cl   -0.01677    0.00308   -0.00983
 68 Cl    0.00147    0.00858   -0.02799
 69 Cl    0.00335   -0.00697    0.02170

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   266.521   266.518   0.5% |
 Symmetrize density:                         0.003     0.003   0.0% |
Forces:                                   1198.710  1198.710   2.1% ||
Hamiltonian:                               436.601     0.995   0.0% |
 Atomic:                                    20.379     5.096   0.0% |
  XC Correction:                            15.283    15.283   0.0% |
 Calculate atomic Hamiltonians:            112.926   112.926   0.2% |
 Communicate:                                5.277     5.277   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.300     0.300   0.0% |
 XC 3D grid:                               296.723    47.674   0.1% |
  VdW-DF integral:                         249.049     8.198   0.0% |
   Convolution:                             16.870    16.870   0.0% |
   FFT:                                      8.832     8.832   0.0% |
   gather:                                  85.329    85.329   0.1% |
   hmm1:                                     5.085     5.085   0.0% |
   hmm2:                                    12.279    12.279   0.0% |
   iFFT:                                     8.878     8.878   0.0% |
   potential:                               98.579     0.989   0.0% |
    collect:                                14.582    14.582   0.0% |
    p1:                                     47.546    47.546   0.1% |
    p2:                                     17.805    17.805   0.0% |
    sum:                                    17.657    17.657   0.0% |
   splines:                                  5.000     5.000   0.0% |
LCAO initialization:                       247.346     0.590   0.0% |
 LCAO eigensolver:                          14.308     0.003   0.0% |
  Blacs Orbital Layouts:                     0.832     0.001   0.0% |
   General diagonalize:                      0.820     0.820   0.0% |
   Redistribute coefs:                       0.006     0.006   0.0% |
   Send coefs to domains:                    0.006     0.006   0.0% |
  Calculate projections:                     0.006     0.006   0.0% |
  Distribute overlap matrix:                13.062     0.001   0.0% |
   Scalapack redistribute:                   0.015     0.015   0.0% |
   blocked summation:                       13.046    13.046   0.0% |
  Potential matrix:                          0.277     0.277   0.0% |
  SparseAtomicCorrection:                    0.011     0.011   0.0% |
  Sum over cells:                            0.117     0.117   0.0% |
 LCAO to grid:                             229.713   229.713   0.4% |
 Set positions (LCAO WFS):                   2.735     0.008   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.448     0.448   0.0% |
  Scalapack redistribute:                    0.021     0.021   0.0% |
  blocked summation:                         2.085     2.085   0.0% |
  mktci:                                     0.169     0.169   0.0% |
PWDescriptor:                                0.724     0.724   0.0% |
Redistribute:                                0.087     0.087   0.0% |
SCF-cycle:                               55509.762  1551.722   2.7% ||
 Davidson:                               41656.041 10804.136  18.6% |------|
  Apply H:                                4184.142  4114.193   7.1% |--|
   HMM T:                                   69.949    69.949   0.1% |
  Subspace diag:                          7080.927     0.207   0.0% |
   calc_h_matrix:                         5219.096  1102.337   1.9% ||
    Apply H:                              4116.759  4043.687   7.0% |--|
     HMM T:                                 73.073    73.073   0.1% |
   diagonalize:                            180.652   180.652   0.3% |
   rotate_psi:                            1680.972  1680.972   2.9% ||
  calc. matrices:                        15137.119  6982.270  12.0% |----|
   Apply H:                               8154.849  8018.690  13.8% |-----|
    HMM T:                                 136.159   136.159   0.2% |
  diagonalize:                            1297.846  1297.846   2.2% ||
  rotate_psi:                             3151.870  3151.870   5.4% |-|
 Density:                                 4503.908     0.052   0.0% |
  Atomic density matrices:                  18.506    18.506   0.0% |
  Mix:                                    2235.011  2235.011   3.9% |-|
  Multipole moments:                         1.079     1.079   0.0% |
  Pseudo density:                         2249.261  2249.212   3.9% |-|
   Symmetrize density:                       0.049     0.049   0.0% |
 Hamiltonian:                             7568.868    16.146   0.0% |
  Atomic:                                  358.715    98.650   0.2% |
   XC Correction:                          260.064   260.064   0.4% |
  Calculate atomic Hamiltonians:          1953.556  1953.556   3.4% ||
  Communicate:                              94.118    94.118   0.2% |
  Poisson:                                   4.899     4.899   0.0% |
  XC 3D grid:                             5141.434   734.887   1.3% ||
   VdW-DF integral:                       4406.548   144.084   0.2% |
    Convolution:                           295.026   295.026   0.5% |
    FFT:                                   152.273   152.273   0.3% |
    gather:                               1639.181  1639.181   2.8% ||
    hmm1:                                   88.879    88.879   0.2% |
    hmm2:                                  214.436   214.436   0.4% |
    iFFT:                                  159.035   159.035   0.3% |
    potential:                            1713.623    16.490   0.0% |
     collect:                              258.766   258.766   0.4% |
     p1:                                   816.066   816.066   1.4% ||
     p2:                                   307.114   307.114   0.5% |
     sum:                                  315.188   315.188   0.5% |
    splines:                                 0.011     0.011   0.0% |
 Orthonormalize:                           229.223     0.021   0.0% |
  calc_s_matrix:                            28.854    28.854   0.0% |
  inverse-cholesky:                          6.801     6.801   0.0% |
  projections:                             145.672   145.672   0.3% |
  rotate_psi_s:                             47.874    47.874   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     357.835   357.835   0.6% |
-------------------------------------------------------------------
Total:                                             58017.586 100.0%

Memory usage: 1.41 GiB
Date: Tue Oct 18 06:55:48 2022
