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

User:   thorkong@node025.cluster
Date:   Mon Oct 17 14:50:49 2022
Arch:   x86_64
Pid:    93005
Python: 3.10.5
gpaw:   /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.0)
scipy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.8.1)
libxc:  5.2.3
units:  Angstrom and eV
cores: 32
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  basis: dzp
  kpts: [4 4 1]
  mode: {ecut: 600.0,
         name: pw}
  xc: BEEF-vdW

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Cu-setup:
  name: Copper
  id: f1c4d45d90492f1bbfdcb091e8418fdf
  Z: 29.0
  valence: 11
  core: 18
  charge: 0.0
  file: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cu.PBE.gz
  compensation charges: gauss, rc=0.33, lmax=2
  cutoffs: 2.06(filt), 2.43(core),
  valence states:
                energy  radius
    4s(1.00)    -4.609   1.164
    4p(0.00)    -0.698   1.164
    3d(10.00)    -5.039   1.058
    *s          22.603   1.164
    *p          26.513   1.164
    *d          22.172   1.058

  LCAO basis set for Cu:
    Name: dzp
    File: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cu.dzp.basis.gz
    Number of radial functions: 5
    Number of spherical harmonics: 15
      l=0, rc=8.9688 Bohr: 4s-sz confined orbital
      l=2, rc=5.1719 Bohr: 3d-sz confined orbital
      l=0, rc=5.3281 Bohr: 4s-dz split-valence wave
      l=2, rc=3.1406 Bohr: 3d-dz split-valence wave
      l=1, rc=8.9688 Bohr: p-type Gaussian polarization

Cl-setup:
  name: Chlorine
  id: 726897f06f34e53cf8e33b5885a02604
  Z: 17.0
  valence: 7
  core: 10
  charge: 0.0
  file: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cl.PBE.gz
  compensation charges: gauss, rc=0.25, lmax=2
  cutoffs: 1.40(filt), 1.49(core),
  valence states:
                energy  radius
    3s(2.00)   -20.689   0.794
    3p(5.00)    -8.594   0.794
    *s           6.523   0.794
    *p          18.617   0.794
    *d           0.000   0.794

  LCAO basis set for Cl:
    Name: dzp
    File: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cl.dzp.basis.gz
    Number of radial functions: 5
    Number of spherical harmonics: 13
      l=0, rc=5.1719 Bohr: 3s-sz confined orbital
      l=1, rc=6.2656 Bohr: 3p-sz confined orbital
      l=0, rc=2.8281 Bohr: 3s-dz split-valence wave
      l=1, rc=3.5156 Bohr: 3p-dz split-valence wave
      l=2, rc=6.2656 Bohr: d-type Gaussian polarization

Reference energy: -2657147.488543

Spin-paired calculation

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients (min, max): 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: 254.54 MiB
  Calculator: 953.69 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: 893.80 MiB
      Arrays psit_nG: 420.35 MiB
      Eigensolver: 454.19 MiB
      Projections: 2.01 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: 72
Number of atomic orbitals: 1044
Number of bands in calculation: 436
Number of valence electrons: 720
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                     
                                     
                                     
                                     
            Cl    Cl    Cl           
                                     
          Cl    Cl     Cl            
        Cl 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    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)
  70 Cl     0.561128    4.603895   21.006449    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.111706    3.054447    8.150842    ( 0.0000,  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 14:56:59 -5339.004899
iter:   2 14:57:54 -5009.819458  +1.24  -0.63
iter:   3 14:58:49 -4852.558315  +0.60  -0.85
iter:   4 14:59:44 -4781.182058  -0.45  -1.08
iter:   5 15:00:39 -4750.021017  -1.17  -1.30
iter:   6 15:01:34 -4724.189024  -1.32  -1.41
iter:   7 15:02:30 -4727.441766  -2.01  -1.55
iter:   8 15:03:25 -4742.096184  -1.98  -1.51
iter:   9 15:04:21 -4743.942350  -1.49  -1.44
iter:  10 15:05:17 -4722.891472  -1.53  -1.58
iter:  11 15:06:13 -4721.136289  -2.14  -1.61
iter:  12 15:07:04 -4725.532657  -2.46  -1.68
iter:  13 15:07:59 -4722.847258  -3.40  -1.58
iter:  14 15:08:55 -4722.140070  -3.21  -1.62
iter:  15 15:09:51 -4734.040820  -1.87  -1.65
iter:  16 15:10:47 -4720.617246  -2.53  -1.54
iter:  17 15:11:41 -4723.285556  -2.64  -1.89
iter:  18 15:12:37 -4720.792572  -2.52  -1.77
iter:  19 15:13:33 -4720.171671  -3.31  -2.02
iter:  20 15:14:28 -4720.083733  -3.90  -2.20
iter:  21 15:15:24 -4720.214112c -3.04  -2.25
iter:  22 15:16:20 -4720.034330c -4.07  -2.26
iter:  23 15:17:15 -4719.880461c -3.68  -2.43
iter:  24 15:18:11 -4719.846238c -3.96  -2.70
iter:  25 15:19:07 -4719.838257c -3.98  -2.84
iter:  26 15:20:02 -4719.834574c -4.78  -2.93
iter:  27 15:20:57 -4719.832172c -4.88  -3.02
iter:  28 15:21:53 -4719.826691c -5.29  -3.05
iter:  29 15:22:48 -4719.825295c -4.90  -3.26
iter:  30 15:23:44 -4719.825339c -6.06  -3.41
iter:  31 15:24:40 -4719.824874c -6.28  -3.47
iter:  32 15:25:35 -4719.824917c -5.86  -3.55
iter:  33 15:26:31 -4719.824670c -6.35  -3.67
iter:  34 15:27:25 -4719.824677c -6.41  -3.73
iter:  35 15:28:17 -4719.824460c -6.85  -3.75
iter:  36 15:29:13 -4719.824211c -6.58  -3.91
iter:  37 15:30:09 -4719.824302c -7.42c -4.10c

Converged after 37 iterations.

Dipole moment: (-13.790920, -46.443391, 0.058759) |e|*Ang

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

Kinetic:       +773.547416
Potential:     -737.322561
External:        +0.000000
XC:            -4755.152365
Entropy (-ST):   -0.938096
Local:           -0.427744
--------------------------
Free energy:   -4720.293350
Extrapolated:  -4719.824302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.95949    1.06003
  0   359      1.01290    0.79592
  0   360      1.08930    0.47083
  0   361      1.10407    0.41977

  1   358      1.03132    0.70953
  1   359      1.05895    0.58865
  1   360      1.10593    0.41364
  1   361      1.12650    0.35018


Fermi level: 0.97151

No gap

Forces in eV/Ang:
  0 Cu    0.25474   -0.18514    0.61432
  1 Cu   -0.00118    0.01576    0.12924
  2 Cu   -0.05634   -0.07057    0.17902
  3 Cu    0.00714   -0.00505    0.04204
  4 Cu   -0.01071   -0.00997   -0.07292
  5 Cu    0.01621    0.01618   -0.02779
  6 Cu   -0.05977   -0.07293   -0.29824
  7 Cu    0.03788    0.11877   -1.84504
  8 Cu   -0.02874    0.11384   -1.34950
  9 Cu   -0.00954    0.01755    0.26283
 10 Cu    0.01219    0.00812   -0.04378
 11 Cu    0.20744    0.25460   -1.10978
 12 Cu   -0.24223   -0.21457    0.65995
 13 Cu    0.05736   -0.04467    0.19796
 14 Cu   -0.00306    0.01478    0.09714
 15 Cu   -0.00593    0.00319   -0.06342
 16 Cu    0.00121    0.01275   -0.24199
 17 Cu    0.00072    0.56827   -3.11120
 18 Cu   -0.03268    0.29666    0.67991
 19 Cu   -0.01886   -1.35585    2.09660
 20 Cu    0.06245    0.00636   -0.01259
 21 Cu   -0.06965    0.01376   -0.01508
 22 Cu   -0.00569   -0.00124    0.05415
 23 Cu   -0.00472   -0.00298    0.04810
 24 Cu    0.00381    0.00169   -0.05556
 25 Cu   -0.01324    0.00092   -0.03769
 26 Cu    0.06416   -0.05068   -0.31483
 27 Cu   -0.07929    0.01116   -0.00843
 28 Cu   -0.00161    1.34062   -2.15614
 29 Cu   -0.21793    0.17199   -1.47113
 30 Cu    0.22637   -0.40090    0.92560
 31 Cu   -0.03944    0.35700    1.31108
 32 Cu   -0.00450   -0.00839    0.24282
 33 Cu   -0.06481    0.04071    0.30962
 34 Cu    0.01290    0.00158    0.02535
 35 Cu    0.00730   -0.00437    0.06264
 36 Cu    0.00593   -0.01485   -0.07589
 37 Cu    0.00737    0.00139   -0.04635
 38 Cu    0.08758   -0.00858   -0.00845
 39 Cu   -0.05388    0.02866   -0.30481
 40 Cu    0.22205    0.41313   -1.36868
 41 Cu   -0.01211   -0.91071   -1.34095
 42 Cu   -0.18218   -0.38136    0.98707
 43 Cu   -0.00773    0.44101    1.11555
 44 Cu    0.05024    0.06800    0.29287
 45 Cu   -0.01279   -0.00298    0.04009
 46 Cu    0.00899    0.00949    0.07963
 47 Cu   -0.01025    0.00356   -0.02811
 48 Cu   -0.00153    0.00344   -0.30396
 49 Cu   -0.00283   -0.03030   -0.22960
 50 Cu   -0.22686   -0.05702   -1.43151
 51 Cu    0.04507    0.25636    1.06675
 52 Cu   -0.01586   -0.01394    0.03316
 53 Cu    0.05562    0.07178   -0.28695
 54 Cl    0.67609    0.55302    1.09872
 55 Cl   -0.98063   -0.57820   -0.82366
 56 Cl    0.24909   -1.05953   -1.45938
 57 Cl    0.20878    1.24479    1.74608
 58 Cl   -0.26610   -0.26068    1.73645
 59 Cl   -1.18758    1.26480   -1.10630
 60 Cl   -0.16655   -0.97622   -1.41750
 61 Cl   -0.17655    1.50842    2.07947
 62 Cl    0.25022   -2.36479    2.75231
 63 Cl    1.11792    0.91838   -1.00818
 64 Cl    0.03541    0.28093   -2.20067
 65 Cl    0.01711   -0.87949    2.32910
 66 Cl   -0.78174   -0.58751    1.65941
 67 Cl    1.18732    0.09084   -0.91975
 68 Cl   -0.07480    1.29954   -0.98384
 69 Cl    0.01441   -1.25874    2.10236
 70 Cl    0.06473    0.06576    1.60253
 71 Cl   -0.14519   -0.09034   -0.98649

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.865881    1.831906   10.078546    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.571983    0.519204   11.861845    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.205271    0.545574   11.836603    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885437    1.836331   13.701916    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.578731    0.526278   15.556937    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.186328    0.523398   15.554440    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.897782    1.850565   17.408213    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.577989    0.568430   19.105309    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.186730    0.494893   19.136278    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574049    3.145598   11.860928    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.576586    3.144232   15.549919    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.557755    3.159890   19.145115    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.133750    1.809879   10.079909    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.797154    0.538321   11.831290    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113912    1.832730   13.700114    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808656    0.524094   15.553227    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113167    1.827762   17.383666    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.807919    0.558037   19.046756    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.492267    1.779543    9.969474    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.495109    4.450711   10.046354    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.211103    3.148295   11.830146    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.787602    3.140077   11.830582    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500791    1.833029   13.708399    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500027    4.451178   13.703019    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191228    3.143266   15.547114    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805986    3.142812   15.550152    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.487348    1.845993   17.413446    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.479216    4.447330   17.419754    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.195025    3.143917   19.202200    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.828816    3.136482   19.128995    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.863083    4.445375   10.092456    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.881287    7.087083   10.104583    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.577921    5.767157   11.867034    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.203766    5.748253   11.837703    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885107    4.451799   13.699904    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882541    7.070394   13.697638    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577464    5.761639   15.551764    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190605    5.761410   15.542489    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.904766    4.454811   17.418954    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.894424    7.055284   17.413352    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.556626    5.795468   19.131935    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.196687    5.782144   19.244233    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.134973    4.427894   10.099396    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.114836    7.057257   10.105363    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.793047    5.744110   11.842676    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114706    4.450474   13.700524    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.112487    7.068274   13.694204    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805630    5.758048   15.549513    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116605    4.449966   17.387547    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.118954    7.074437   17.383325    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.827176    5.749461   19.127478    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.505318    7.120220   10.099374    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504982    7.071446   13.696723    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.486043    7.049294   17.408121    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.148309    4.484007   21.263307    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.526389    3.111931    8.002873    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.880742    5.709177    8.156782    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.572607    1.922340   21.102458    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.825593    7.025477   21.103518    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.027986    0.437504    7.996282    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.120968    5.687257    8.166630    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.814632    1.909849   21.128197    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.574886    7.223865   21.157786    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.761388    0.456236    8.014577    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.500533    5.769633    8.119795    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.193674    1.792042   21.138219    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.789298    4.401055   21.102191    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.848768    3.091582    8.102947    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.392489    0.458304    8.009465    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.201468    7.127640   21.122843    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.564687    4.607511   21.094564    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.103722    3.049480    8.096600    ( 0.0000,  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 15:31:40 -4801.197422  -0.38
iter:   2 15:32:37 -4753.017442  -0.56  -1.31
iter:   3 15:33:35 -4760.281734  -1.50  -1.49
iter:   4 15:34:32 -4729.512825  -2.26  -1.44
iter:   5 15:35:30 -4731.257151  -2.95  -1.72
iter:   6 15:36:27 -4726.730963  -2.17  -1.69
iter:   7 15:37:24 -4726.078086  -2.47  -1.97
iter:   8 15:38:21 -4725.713527  -3.29  -1.88
iter:   9 15:39:18 -4723.680626  -2.32  -1.89
iter:  10 15:40:14 -4724.246608  -2.99  -2.34
iter:  11 15:41:10 -4723.514866  -3.40  -2.10
iter:  12 15:42:06 -4723.460528  -3.37  -2.38
iter:  13 15:43:03 -4723.287089c -4.07  -2.42
iter:  14 15:43:59 -4723.332022c -4.10  -2.72
iter:  15 15:44:56 -4723.303105c -3.90  -2.60
iter:  16 15:45:52 -4723.262996c -4.89  -2.73
iter:  17 15:46:49 -4723.257875c -4.97  -3.00
iter:  18 15:47:46 -4723.255159c -5.00  -3.14
iter:  19 15:48:42 -4723.252121c -4.87  -3.18
iter:  20 15:49:39 -4723.253158c -4.86  -3.25
iter:  21 15:50:36 -4723.249279c -5.76  -3.29
iter:  22 15:51:32 -4723.248964c -5.96  -3.72
iter:  23 15:52:29 -4723.249352c -6.29  -3.81
iter:  24 15:53:25 -4723.249006c -5.88  -3.79
iter:  25 15:54:22 -4723.249132c -6.59  -4.01c
iter:  26 15:55:18 -4723.249052c -7.44c -4.09c

Converged after 26 iterations.

Dipole moment: (-14.745359, -45.162856, 0.003218) |e|*Ang

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

Kinetic:       +711.697845
Potential:     -690.087862
External:        +0.000000
XC:            -4743.708821
Entropy (-ST):   -0.988147
Local:           -0.656140
--------------------------
Free energy:   -4723.743125
Extrapolated:  -4723.249052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.85975    0.95400
  0   359      0.94268    0.56936
  0   360      0.94938    0.54247
  0   361      0.99439    0.38356

  1   358      0.84443    1.03054
  1   359      0.88054    0.85111
  1   360      0.91764    0.67654
  1   361      0.97762    0.43825


Fermi level: 0.85054

No gap

Forces in eV/Ang:
  0 Cu    0.07761   -0.02527    0.15494
  1 Cu    0.01209    0.07208    0.27966
  2 Cu   -0.01546    0.00427    0.32077
  3 Cu    0.01185   -0.00226    0.05076
  4 Cu   -0.00641   -0.00906   -0.09842
  5 Cu    0.00922    0.01110   -0.06830
  6 Cu   -0.00430    0.00383   -0.42230
  7 Cu   -0.02250   -0.12553    0.15588
  8 Cu    0.03010    0.14983   -0.07084
  9 Cu   -0.00166   -0.04978    0.29279
 10 Cu    0.02140    0.01468   -0.06578
 11 Cu    0.11808    0.09188   -0.14074
 12 Cu   -0.11781   -0.01414    0.13619
 13 Cu    0.00251    0.03389    0.34514
 14 Cu   -0.00743    0.01509    0.08658
 15 Cu   -0.00336   -0.00026   -0.09172
 16 Cu    0.11476    0.17992   -0.52472
 17 Cu    0.00221   -0.18140    0.39795
 18 Cu    0.00386    0.19291    0.36699
 19 Cu    0.02204   -0.15882    0.14375
 20 Cu   -0.01297   -0.09557    0.23103
 21 Cu   -0.00104   -0.08807    0.21939
 22 Cu   -0.00651    0.00474    0.05139
 23 Cu   -0.00241   -0.01409    0.06011
 24 Cu   -0.00084    0.01454   -0.07223
 25 Cu   -0.01819    0.01121   -0.06007
 26 Cu   -0.10654    0.07714   -0.55013
 27 Cu   -0.01967    0.05440   -0.34071
 28 Cu   -0.02922    0.11265   -0.02927
 29 Cu   -0.11144    0.06649   -0.27194
 30 Cu    0.11454   -0.07108    0.25174
 31 Cu   -0.00152   -0.01506    0.03599
 32 Cu   -0.01433   -0.04129    0.26163
 33 Cu   -0.04064    0.04108    0.32674
 34 Cu    0.01533   -0.00873    0.04563
 35 Cu    0.00647    0.00519    0.07894
 36 Cu    0.01176   -0.02137   -0.09270
 37 Cu    0.00710   -0.01144   -0.06506
 38 Cu   -0.00799    0.04048   -0.29327
 39 Cu    0.06905   -0.06746   -0.48438
 40 Cu    0.10740    0.02214   -0.12135
 41 Cu   -0.02939   -0.19566   -0.34031
 42 Cu   -0.11308   -0.06509    0.21792
 43 Cu   -0.00716    0.03274    0.01543
 44 Cu    0.03964    0.05408    0.31250
 45 Cu   -0.01764   -0.01045    0.05970
 46 Cu    0.00511    0.01329    0.09414
 47 Cu   -0.01615   -0.00494   -0.06135
 48 Cu    0.03797    0.01246   -0.39920
 49 Cu   -0.07869   -0.07765   -0.43910
 50 Cu   -0.09646    0.00003   -0.10637
 51 Cu   -0.03419   -0.14468    0.07827
 52 Cu   -0.01122   -0.00340    0.06192
 53 Cu    0.01044    0.02073   -0.39625
 54 Cl    0.19385   -0.33419    0.49533
 55 Cl   -0.36433    0.22124   -0.41919
 56 Cl    0.09048   -0.01480   -0.51629
 57 Cl    0.12232    0.16537    0.47062
 58 Cl   -0.10538   -0.40661    0.54066
 59 Cl   -0.24817    0.08383   -0.47348
 60 Cl   -0.04522   -0.02470   -0.44578
 61 Cl   -0.07239   -0.33477    0.71409
 62 Cl    0.16152    0.19028    0.48055
 63 Cl    0.17055    0.45174   -0.49354
 64 Cl    0.05695   -0.35096   -0.46836
 65 Cl   -0.04608    0.18552    0.40931
 66 Cl   -0.15373    0.27577    0.63283
 67 Cl    0.39439   -0.12995   -0.47846
 68 Cl    0.00281    0.09774   -0.45943
 69 Cl   -0.02981    0.08889    0.45490
 70 Cl   -0.05599    0.01937    0.47083
 71 Cl    0.03225   -0.01506   -0.46057

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.874999    1.828943   10.096741    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.573405    0.527684   11.894745    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.203456    0.546081   11.874338    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.886831    1.836065   13.707887    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.577977    0.525212   15.545360    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.187412    0.524703   15.546404    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.897279    1.851019   17.358538    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.575339    0.553652   19.123761    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.190274    0.512517   19.128021    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.573854    3.139740   11.895366    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.579103    3.145959   15.542181    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.571638    3.170687   19.128619    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.119901    1.808228   10.095896    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.797446    0.542311   11.871892    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113038    1.834505   13.710296    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808261    0.524062   15.542437    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.126670    1.848932   17.321935    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808180    0.536657   19.093767    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.492723    1.802225   10.012618    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.497704    4.432102   10.063145    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.209573    3.137049   11.857332    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.787484    3.129713   11.856399    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500026    1.833586   13.714443    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499743    4.449520   13.710089    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191129    3.144977   15.538618    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803847    3.144131   15.543086    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.474807    1.855074   17.348729    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.476905    4.453730   17.379663    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.191587    3.157094   19.198884    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.815716    3.144296   19.097081    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.876548    4.437035   10.122024    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.881111    7.085289   10.108742    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.576234    5.762299   11.897806    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198988    5.753085   11.876132    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886910    4.450771   13.705272    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883302    7.071005   13.706923    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578848    5.759124   15.540860    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191440    5.760063   15.534836    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.903821    4.459575   17.384445    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.902553    7.047345   17.356372    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.569250    5.798049   19.117736    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.193230    5.759174   19.204267    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.121676    4.420257   10.124980    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.113993    7.061084   10.107114    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.797708    5.750470   11.879432    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.112630    4.449244   13.707546    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.113087    7.069837   13.705277    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.803731    5.757467   15.542295    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.121073    4.451433   17.340590    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.109694    7.065301   17.331669    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.815838    5.749468   19.115046    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.501292    7.103180   10.108522    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.503663    7.071047   13.704008    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.487268    7.051729   17.361510    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.171080    4.444650   21.321529    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.483576    3.137999    7.953595    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.891375    5.707498    8.096116    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.586988    1.941727   21.157734    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.813208    6.977645   21.167037    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.998854    0.447294    7.940631    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.115656    5.684409    8.114258    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.806124    1.870367   21.212103    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.593877    7.246395   21.214171    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.781392    0.509339    7.956560    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.507232    5.728318    8.064812    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.188251    1.813924   21.186246    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.771253    4.433540   21.176560    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.895106    3.076285    8.046700    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.392825    0.469729    7.955461    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.197960    7.138174   21.176248    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.558094    4.609786   21.149873    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.107526    3.047713    8.042462    ( 0.0000,  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 15:56:49 -4785.893375  -0.86
iter:   2 15:57:46 -4752.890560  -0.61  -1.35
iter:   3 15:58:42 -4731.675844  -1.91  -1.48
iter:   4 15:59:39 -4725.616676  -2.73  -1.74
iter:   5 16:00:31 -4724.817673  -2.90  -2.24
iter:   6 16:01:28 -4724.135955  -2.87  -2.16
iter:   7 16:02:25 -4724.306082  -2.77  -2.42
iter:   8 16:03:29 -4724.044838c -4.25  -2.25
iter:   9 16:04:27 -4723.958050c -3.42  -2.45
iter:  10 16:05:24 -4723.943559c -4.33  -2.70
iter:  11 16:06:21 -4723.895200c -4.37  -2.69
iter:  12 16:07:19 -4723.891946c -4.60  -3.01
iter:  13 16:08:16 -4723.892329c -4.54  -3.14
iter:  14 16:09:13 -4723.890052c -5.19  -3.12
iter:  15 16:10:10 -4723.889216c -5.88  -3.22
iter:  16 16:11:07 -4723.888379c -4.76  -3.32
iter:  17 16:12:05 -4723.887748c -5.71  -3.47
iter:  18 16:13:02 -4723.887283c -6.28  -3.76
iter:  19 16:14:00 -4723.887218c -6.64  -3.90
iter:  20 16:14:57 -4723.887122c -6.89  -3.96
iter:  21 16:15:55 -4723.887275c -6.47  -4.05c
iter:  22 16:16:53 -4723.887054c -6.70  -4.20c
iter:  23 16:17:50 -4723.887090c -7.63c -4.20c

Converged after 23 iterations.

Dipole moment: (-15.204031, -43.452789, 0.011186) |e|*Ang

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

Kinetic:       +689.209191
Potential:     -672.946872
External:        +0.000000
XC:            -4739.019181
Entropy (-ST):   -0.999363
Local:           -0.630547
--------------------------
Free energy:   -4724.386772
Extrapolated:  -4723.887090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.86423    0.75736
  0   359      0.87280    0.71749
  0   360      0.94313    0.43370
  0   361      0.98542    0.30710

  1   358      0.78403    1.15226
  1   359      0.80677    1.03970
  1   360      0.85766    0.78851
  1   361      0.87683    0.69907


Fermi level: 0.81472

No gap

Forces in eV/Ang:
  0 Cu   -0.01856   -0.02315    0.02138
  1 Cu   -0.00152   -0.00054    0.05180
  2 Cu   -0.01877   -0.07256    0.09752
  3 Cu    0.00617    0.00164    0.09837
  4 Cu    0.01024   -0.00585   -0.15964
  5 Cu   -0.01357   -0.00027   -0.15617
  6 Cu   -0.05421   -0.03532   -0.05907
  7 Cu   -0.02377   -0.03410    0.02930
  8 Cu    0.03060    0.05291    0.04974
  9 Cu   -0.00846   -0.02854    0.09614
 10 Cu    0.04211    0.03688   -0.16695
 11 Cu   -0.00604   -0.03265    0.00800
 12 Cu   -0.02738    0.03285   -0.04134
 13 Cu    0.01155   -0.06707    0.11411
 14 Cu   -0.00461    0.01469    0.11510
 15 Cu    0.00269   -0.00018   -0.11568
 16 Cu   -0.02482   -0.08644    0.05290
 17 Cu    0.00093    0.02590   -0.09697
 18 Cu    0.00895    0.05256    0.06765
 19 Cu    0.01748    0.00554    0.08371
 20 Cu   -0.01932   -0.01353    0.16647
 21 Cu    0.01654   -0.00126    0.16893
 22 Cu   -0.00418    0.01167    0.09874
 23 Cu    0.00003   -0.01614    0.05944
 24 Cu   -0.02019    0.04160   -0.15509
 25 Cu   -0.01937    0.03221   -0.14497
 26 Cu    0.08135   -0.07801   -0.03606
 27 Cu    0.01130    0.02233   -0.16167
 28 Cu    0.00893    0.00054   -0.04931
 29 Cu   -0.02172   -0.03887    0.04318
 30 Cu    0.01085    0.02623   -0.02961
 31 Cu   -0.00350   -0.03143   -0.04170
 32 Cu   -0.01705    0.00881    0.06485
 33 Cu   -0.00482    0.02037    0.11318
 34 Cu    0.01021   -0.01252    0.06721
 35 Cu   -0.00275    0.00343    0.08909
 36 Cu    0.01127   -0.01744   -0.15943
 37 Cu    0.01045   -0.02225   -0.15335
 38 Cu   -0.02261   -0.02544   -0.16147
 39 Cu   -0.04279    0.11670   -0.08811
 40 Cu    0.01050   -0.05442    0.01161
 41 Cu   -0.01796    0.00358    0.01731
 42 Cu   -0.01118    0.02069   -0.03675
 43 Cu   -0.00535    0.01941   -0.05035
 44 Cu    0.01135    0.02281    0.10115
 45 Cu   -0.01546   -0.01167    0.07631
 46 Cu    0.00491    0.00142    0.10894
 47 Cu   -0.01938   -0.01461   -0.14838
 48 Cu    0.01197    0.04706   -0.08444
 49 Cu    0.02702    0.04157   -0.01761
 50 Cu   -0.00704    0.04392   -0.04274
 51 Cu   -0.03446   -0.08958   -0.09229
 52 Cu   -0.00273   -0.00217    0.09117
 53 Cu    0.01829    0.08122   -0.08209
 54 Cl   -0.12596    0.22608    0.28335
 55 Cl    0.19495   -0.23459   -0.25872
 56 Cl   -0.02203   -0.10037   -0.18141
 57 Cl   -0.08248    0.16009    0.15980
 58 Cl    0.06901    0.28555    0.21961
 59 Cl    0.08469   -0.03197   -0.26222
 60 Cl    0.09267   -0.02394   -0.11553
 61 Cl    0.08045    0.43838    0.39056
 62 Cl   -0.11813   -0.24645    0.37149
 63 Cl   -0.09955   -0.29262   -0.21914
 64 Cl   -0.00086    0.36939   -0.18589
 65 Cl    0.00550   -0.43982    0.11110
 66 Cl    0.06706   -0.56072    0.32353
 67 Cl   -0.15063    0.26764   -0.20641
 68 Cl   -0.01299    0.17427   -0.18157
 69 Cl    0.06519   -0.23796    0.08288
 70 Cl    0.05629    0.28179    0.17088
 71 Cl    0.01409   -0.01308   -0.16180

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.875720    1.825667   10.104626    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.573826    0.531109   11.914085    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.200706    0.538067   11.900862    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.888108    1.836164   13.721728    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.578897    0.524118   15.522126    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.186221    0.525160   15.524893    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.890949    1.847345   17.331947    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.571315    0.543061   19.141564    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.195436    0.525656   19.135258    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.572819    3.133892   11.920047    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.585032    3.150962   15.519592    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.575985    3.170463   19.126668    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.111787    1.812152   10.095363    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.798712    0.536302   11.901485    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112145    1.836910   13.727655    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808432    0.524017   15.524636    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.129409    1.847632   17.303190    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808394    0.528696   19.113323    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.494078    1.816778   10.036103    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.500899    4.429869   10.072373    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.206450    3.130744   11.888197    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.789620    3.125183   11.886988    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.499238    1.835187   13.728314    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499644    4.446951   13.719818    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.188714    3.150548   15.517140    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.800737    3.148444   15.523325    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.478842    1.849934   17.318602    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.477547    4.458975   17.344040    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.191199    3.157821   19.199524    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.808488    3.142398   19.094104    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.882626    4.438062   10.127579    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.880770    7.079576   10.100870    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.573553    5.761329   11.917371    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.196662    5.757339   11.904305    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.888811    4.448873   13.715280    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883272    7.071676   13.720990    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580722    5.756088   15.517943    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192984    5.756895   15.513882    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.900466    4.458624   17.351179    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.901145    7.057563   17.323358    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.574952    5.791275   19.118104    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.189729    5.753281   19.194429    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.115471    4.420860   10.127813    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.113044    7.063359   10.097931    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.800800    5.755548   11.905559    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110002    4.447377   13.719256    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.113880    7.070622   13.722350    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.800709    5.755503   15.522037    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.124345    4.457534   17.312192    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.108992    7.066451   17.308849    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.811095    5.754810   19.110026    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.495418    7.084662   10.097705    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.502850    7.070677   13.717589    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.489717    7.061980   17.333470    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.163434    4.452625   21.375014    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.492008    3.123565    7.905734    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.892345    5.698893    8.054827    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.582605    1.964044   21.193207    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.817059    6.991969   21.212981    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.000866    0.443080    7.890719    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.124869    5.683947    8.083985    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.812609    1.899652   21.285310    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.587104    7.235550   21.271215    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.774079    0.494017    7.910339    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.509804    5.753209    8.028054    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.186565    1.774841   21.210892    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.774374    4.383705   21.239464    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.892581    3.100845    8.002388    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.391717    0.490178    7.915220    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.204061    7.119312   21.200663    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.561684    4.643435   21.187175    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.111287    3.045771    8.004486    ( 0.0000,  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 16:19:22 -4756.414002  -1.26
iter:   2 16:20:18 -4745.852499  -0.95  -1.47
iter:   3 16:21:10 -4726.622151  -2.15  -1.50
iter:   4 16:22:06 -4725.142513  -2.99  -2.03
iter:   5 16:23:02 -4724.394454  -3.04  -2.26
iter:   6 16:23:56 -4724.236945  -3.33  -2.41
iter:   7 16:24:50 -4724.249619c -3.28  -2.60
iter:   8 16:25:46 -4724.145762c -4.42  -2.54
iter:   9 16:26:42 -4724.147470c -4.56  -2.96
iter:  10 16:27:40 -4724.135857c -5.29  -2.94
iter:  11 16:28:37 -4724.136671c -4.84  -3.12
iter:  12 16:29:34 -4724.134166c -5.55  -3.12
iter:  13 16:30:29 -4724.133747c -4.80  -3.23
iter:  14 16:31:23 -4724.133028c -5.92  -3.61
iter:  15 16:32:15 -4724.131950c -5.23  -3.67
iter:  16 16:33:09 -4724.131927c -6.21  -3.87
iter:  17 16:34:04 -4724.131865c -7.25  -4.06c
iter:  18 16:34:59 -4724.131933c -6.26  -4.11c
iter:  19 16:35:56 -4724.131781c -7.09  -4.17c
iter:  20 16:36:54 -4724.131792c -7.31  -4.33c
iter:  21 16:37:46 -4724.131805c -8.02c -4.44c

Converged after 21 iterations.

Dipole moment: (-14.726091, -43.989140, 0.007702) |e|*Ang

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

Kinetic:       +674.705784
Potential:     -661.702909
External:        +0.000000
XC:            -4735.979791
Entropy (-ST):   -1.002227
Local:           -0.653775
--------------------------
Free energy:   -4724.632919
Extrapolated:  -4724.131805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.82399    0.82305
  0   359      0.86386    0.63888
  0   360      0.92509    0.40568
  0   361      0.97512    0.26735

  1   358      0.75019    1.18793
  1   359      0.76632    1.10909
  1   360      0.81176    0.88289
  1   361      0.81508    0.86656


Fermi level: 0.78823

No gap

Forces in eV/Ang:
  0 Cu   -0.01944   -0.01094   -0.06189
  1 Cu   -0.01475   -0.04367   -0.08810
  2 Cu   -0.01815   -0.07277   -0.07032
  3 Cu   -0.00722   -0.01334    0.02544
  4 Cu   -0.00119    0.01435   -0.06722
  5 Cu   -0.00103    0.00682   -0.06071
  6 Cu   -0.02697   -0.02934    0.08445
  7 Cu   -0.00779    0.00356   -0.00471
  8 Cu    0.01235    0.00940   -0.03444
  9 Cu   -0.01236    0.01481   -0.05528
 10 Cu   -0.00946   -0.00240   -0.06140
 11 Cu   -0.03366   -0.05387    0.02601
 12 Cu    0.00003    0.01751   -0.03636
 13 Cu    0.01918   -0.06259   -0.06282
 14 Cu    0.00517   -0.00601    0.03915
 15 Cu    0.00216    0.00938   -0.04996
 16 Cu   -0.04218   -0.07808    0.16808
 17 Cu    0.00334    0.04314   -0.12755
 18 Cu   -0.01249   -0.01201    0.00590
 19 Cu    0.00006    0.02359    0.01953
 20 Cu   -0.02348    0.02911    0.01352
 21 Cu    0.02943    0.03671    0.02732
 22 Cu   -0.00168   -0.01150    0.03384
 23 Cu    0.00033    0.00417   -0.01002
 24 Cu   -0.00297   -0.00501   -0.04906
 25 Cu    0.01347    0.00239   -0.04210
 26 Cu    0.07061   -0.05346    0.12997
 27 Cu    0.01728   -0.00808    0.04068
 28 Cu    0.01575    0.01039   -0.02643
 29 Cu    0.00275   -0.00689   -0.01086
 30 Cu   -0.00404    0.01016   -0.02314
 31 Cu   -0.01480    0.00427   -0.00834
 32 Cu   -0.00952    0.01270   -0.05110
 33 Cu    0.00025    0.00588   -0.03957
 34 Cu   -0.00946    0.00672   -0.01131
 35 Cu   -0.00254    0.00074    0.01560
 36 Cu   -0.00306    0.01319   -0.06576
 37 Cu   -0.00082    0.01251   -0.06261
 38 Cu   -0.00672   -0.01972    0.00724
 39 Cu   -0.05188    0.06291    0.09874
 40 Cu   -0.02074   -0.04953   -0.04788
 41 Cu    0.00603    0.01267    0.00558
 42 Cu    0.01749    0.02812   -0.03802
 43 Cu   -0.00805    0.03817   -0.03287
 44 Cu    0.00230    0.00416   -0.04293
 45 Cu    0.00407    0.00446    0.00690
 46 Cu    0.00395   -0.00972    0.03450
 47 Cu    0.00465    0.01291   -0.06660
 48 Cu   -0.01467    0.00206    0.07817
 49 Cu    0.04225    0.04428    0.11969
 50 Cu    0.00708    0.03195    0.05220
 51 Cu   -0.01200   -0.01338   -0.00798
 52 Cu   -0.00426   -0.00219    0.02031
 53 Cu    0.00850    0.05832    0.07322
 54 Cl   -0.05146   -0.14120    0.18475
 55 Cl    0.13637    0.09907   -0.13836
 56 Cl    0.01051    0.06240   -0.10137
 57 Cl    0.00007    0.09915    0.00433
 58 Cl   -0.00424   -0.37903    0.09018
 59 Cl    0.02997   -0.08889   -0.17714
 60 Cl    0.01716    0.07669    0.01149
 61 Cl   -0.01093   -0.12214    0.34785
 62 Cl    0.01564    0.28608    0.27624
 63 Cl   -0.02601    0.11090   -0.13278
 64 Cl    0.03133   -0.04955   -0.06712
 65 Cl    0.01560    0.04712   -0.01700
 66 Cl    0.03636    0.01891    0.20733
 67 Cl   -0.08871   -0.08453   -0.09489
 68 Cl   -0.01952   -0.03828   -0.07383
 69 Cl    0.00164    0.02983   -0.06504
 70 Cl    0.01194    0.11001    0.06401
 71 Cl    0.00043   -0.05797   -0.06859

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.874067    1.822758   10.101377    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572286    0.527722   11.913546    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.197188    0.525652   11.905925    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.887866    1.834571   13.731295    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579129    0.525329   15.503005    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185612    0.526255   15.507498    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.884818    1.842161   17.328025    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.568435    0.538034   19.150137    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.199423    0.533498   19.134126    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.570841    3.132799   11.925948    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.586649    3.152988   15.501648    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.574456    3.164271   19.128361    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.107541    1.815996   10.091348    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.801619    0.526185   11.908967    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112334    1.837336   13.740657    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808753    0.525138   15.510084    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.126139    1.838545   17.312382    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808910    0.529278   19.109285    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.493189    1.822855   10.049271    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.502463    4.431081   10.079333    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.202109    3.130935   11.904945    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.794167    3.127134   11.905231    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498645    1.834529   13.738920    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499628    4.446232   13.723276    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.187267    3.152510   15.501163    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.800888    3.150727   15.509028    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.488640    1.841564   17.317930    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.479843    4.460638   17.331156    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.192781    3.159820   19.196789    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.805003    3.141054   19.090169    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.885456    4.439428   10.128501    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.878812    7.077397   10.096316    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.571114    5.762212   11.921322    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.195435    5.760181   11.913863    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.888592    4.448794   13.718628    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882984    7.072096   13.729614    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.581253    5.756220   15.499174    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.193613    5.756938   15.496525    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.898088    4.456024   17.335541    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.894590    7.069413   17.317957    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.575540    5.782264   19.111982    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.188736    5.751244   19.189024    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.114223    4.424254   10.125506    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.111600    7.069137   10.089718    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.802678    5.758618   11.913717    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.109225    4.447028   13.725660    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114743    7.069862   13.734703    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.799835    5.756171   15.504524    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.124234    4.460582   17.306828    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.113384    7.071930   17.310802    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809334    5.761102   19.113786    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.491130    7.073895   10.092156    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.501908    7.070228   13.726479    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.491898    7.073774   17.327677    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.154721    4.437011   21.424041    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.510513    3.130525    7.865258    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.894526    5.702745    8.021357    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.581306    1.986824   21.211946    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.817716    6.949942   21.247258    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.004223    0.430622    7.844342    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.130852    5.693112    8.069584    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.813799    1.895724   21.364094    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.586847    7.267032   21.332620    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.768409    0.503066    7.870888    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.515086    5.756278    8.001177    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.187450    1.764301   21.221748    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.779467    4.365377   21.296133    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.882658    3.100779    7.968477    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.388871    0.494987    7.885815    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.206818    7.115226   21.205855    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.564419    4.671983   21.214029    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.113227    3.037770    7.976725    ( 0.0000,  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 16:39:14 -4731.390365  -1.87
iter:   2 16:40:11 -4732.083105  -1.65  -1.73
iter:   3 16:41:08 -4725.780231  -2.54  -1.71
iter:   4 16:42:06 -4724.406156  -3.34  -2.05
iter:   5 16:43:04 -4724.296204  -3.93  -2.52
iter:   6 16:44:01 -4724.286803c -3.75  -2.70
iter:   7 16:44:58 -4724.258604c -4.08  -2.81
iter:   8 16:45:55 -4724.252699c -5.07  -3.04
iter:   9 16:46:52 -4724.258057c -4.77  -3.20
iter:  10 16:47:48 -4724.253481c -5.49  -3.12
iter:  11 16:48:45 -4724.254548c -5.01  -3.29
iter:  12 16:49:42 -4724.253357c -5.36  -3.20
iter:  13 16:50:40 -4724.251192c -5.86  -3.44
iter:  14 16:51:31 -4724.251025c -6.85  -3.84
iter:  15 16:52:27 -4724.250665c -6.43  -3.92
iter:  16 16:53:24 -4724.250741c -7.33  -4.18c
iter:  17 16:54:21 -4724.250726c -7.84c -4.38c

Converged after 17 iterations.

Dipole moment: (-14.226319, -43.738128, -0.006121) |e|*Ang

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

Kinetic:       +664.344009
Potential:     -653.660032
External:        +0.000000
XC:            -4733.777368
Entropy (-ST):   -1.001695
Local:           -0.656487
--------------------------
Free energy:   -4724.751573
Extrapolated:  -4724.250726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.80446    0.78699
  0   359      0.85237    0.57326
  0   360      0.89622    0.41165
  0   361      0.95928    0.24246

  1   358      0.72992    1.15512
  1   359      0.73939    1.10859
  1   360      0.76649    0.97350
  1   361      0.77281    0.94196


Fermi level: 0.76119

No gap

Forces in eV/Ang:
  0 Cu   -0.00491   -0.00040   -0.06840
  1 Cu   -0.01256   -0.02118   -0.09311
  2 Cu   -0.01096   -0.01487   -0.09237
  3 Cu   -0.01497   -0.01834   -0.08813
  4 Cu   -0.01831    0.01515    0.07973
  5 Cu    0.01817    0.01026    0.08505
  6 Cu    0.00257    0.00333    0.05901
  7 Cu    0.00626    0.00992    0.04375
  8 Cu    0.00351   -0.00644    0.04924
  9 Cu   -0.00545    0.01108   -0.09107
 10 Cu   -0.04509   -0.02696    0.08771
 11 Cu   -0.03646   -0.04116    0.05099
 12 Cu    0.00026    0.01112   -0.03861
 13 Cu    0.00596   -0.00614   -0.09311
 14 Cu    0.00938   -0.01865   -0.07797
 15 Cu   -0.00020    0.01130    0.05126
 16 Cu   -0.00262   -0.00763    0.06514
 17 Cu   -0.00324    0.00192   -0.01019
 18 Cu   -0.01951   -0.01521   -0.04254
 19 Cu   -0.01089    0.00259   -0.01535
 20 Cu   -0.01542    0.00664   -0.07084
 21 Cu    0.01773    0.01715   -0.05551
 22 Cu    0.00092   -0.02597   -0.07735
 23 Cu   -0.00227    0.01691   -0.06407
 24 Cu    0.01871   -0.03714    0.08278
 25 Cu    0.02451   -0.02025    0.08083
 26 Cu    0.00051    0.01163    0.06629
 27 Cu    0.00815    0.00307    0.08766
 28 Cu    0.01581    0.02770    0.01150
 29 Cu    0.01071    0.03535    0.05254
 30 Cu   -0.00194   -0.00137   -0.05679
 31 Cu   -0.01193    0.01398   -0.02676
 32 Cu   -0.00507    0.00548   -0.07135
 33 Cu   -0.00296   -0.00341   -0.07855
 34 Cu   -0.01871    0.01663   -0.07661
 35 Cu    0.00156   -0.00105   -0.07360
 36 Cu   -0.01132    0.02219    0.07212
 37 Cu   -0.00899    0.03162    0.07368
 38 Cu    0.00754   -0.00916    0.05546
 39 Cu   -0.00382   -0.02432    0.07592
 40 Cu   -0.02067   -0.04500    0.01705
 41 Cu    0.00480    0.00316    0.03948
 42 Cu    0.02334    0.02467   -0.05178
 43 Cu   -0.00887    0.03519   -0.03679
 44 Cu    0.00312   -0.00608   -0.07495
 45 Cu    0.01700    0.01560   -0.06720
 46 Cu    0.00010   -0.00665   -0.06988
 47 Cu    0.01842    0.02468    0.06980
 48 Cu   -0.02260   -0.02085    0.07191
 49 Cu    0.00440   -0.00164    0.06260
 50 Cu    0.01152    0.01846    0.05878
 51 Cu   -0.00433    0.01351   -0.02702
 52 Cu   -0.00630   -0.00078   -0.07316
 53 Cu   -0.00282    0.00315    0.06401
 54 Cl    0.00974   -0.06566    0.12894
 55 Cl   -0.04109    0.06752   -0.04393
 56 Cl    0.03637   -0.04651   -0.04610
 57 Cl    0.01464    0.03230   -0.07551
 58 Cl    0.01831   -0.23736    0.00764
 59 Cl   -0.03392   -0.04597   -0.14323
 60 Cl    0.00042   -0.00914    0.08544
 61 Cl   -0.01952   -0.02428    0.32997
 62 Cl    0.01536    0.31626    0.21641
 63 Cl    0.02307    0.04923   -0.08240
 64 Cl    0.01461   -0.02482   -0.00465
 65 Cl    0.00741   -0.10364   -0.15321
 66 Cl   -0.03075   -0.21767    0.16627
 67 Cl    0.08277   -0.00867   -0.02826
 68 Cl    0.00431    0.05783   -0.00399
 69 Cl   -0.02137    0.03664   -0.18324
 70 Cl    0.02189    0.23885   -0.03265
 71 Cl   -0.00084   -0.05472   -0.01087

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.871514    1.818118   10.087647    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.568275    0.520887   11.902074    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.190082    0.505518   11.903581    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885243    1.829331   13.731012    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576340    0.529208   15.487325    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.187842    0.529598   15.495429    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.875943    1.835388   17.325529    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.564865    0.530473   19.173634    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.206467    0.545937   19.143649    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.567144    3.131675   11.924278    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582201    3.152053   15.489069    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.567422    3.149353   19.138769    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.099843    1.823805   10.079539    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.806609    0.511055   11.910366    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113995    1.835195   13.747484    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809153    0.528537   15.496379    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.122651    1.825946   17.329141    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809005    0.527873   19.108184    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.488968    1.832073   10.064984    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.503349    4.431912   10.088311    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.193112    3.130366   11.921825    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.803517    3.131158   11.926615    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497853    1.829487   13.741868    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499161    4.447655   13.718782    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.188200    3.149813   15.490384    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804573    3.151111   15.500456    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.501705    1.832079   17.319490    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.484260    4.464858   17.320449    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.197433    3.167885   19.195300    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.800413    3.145396   19.093606    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.890511    4.440999   10.121326    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.874163    7.075637   10.083836    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.566416    5.763946   11.919305    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.192659    5.764326   11.919993    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885510    4.451146   13.711781    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882920    7.072619   13.730947    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580410    5.759479   15.482626    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.193210    5.761783   15.482592    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.895584    4.450957   17.316397    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.885610    7.082335   17.314746    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.574353    5.761220   19.107460    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.187315    5.747216   19.186169    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.114953    4.432901   10.114511    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.107943    7.083340   10.070543    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.806498    5.762819   11.918176    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110571    4.448875   13.724746    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116051    7.067986   13.742141    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.801205    5.760875   15.489916    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.121007    4.462330   17.304411    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119200    7.078515   17.317195    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.807740    5.773678   19.127108    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.483355    7.057658   10.077498    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499362    7.069427   13.728043    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.494780    7.091728   17.323417    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.143944    4.408592   21.523656    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.527393    3.146802    7.793308    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.904212    5.695977    7.959259    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.581195    2.027402   21.232344    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.822911    6.860112   21.304815    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.002247    0.406278    7.746418    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.140900    5.702087    8.057913    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.813577    1.895711   21.542686    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.587421    7.358944   21.464562    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.763916    0.518726    7.793557    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.524950    5.762939    7.955849    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.189320    1.720552   21.215212    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.780656    4.288233   21.414885    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.885606    3.106629    7.908323    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.385880    0.518005    7.836768    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.208096    7.110967   21.186929    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.572792    4.760377   21.252551    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.116557    3.017519    7.929096    ( 0.0000,  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 16:55:52 -4730.885245  -1.63
iter:   2 16:56:49 -4731.088332  -1.71  -1.75
iter:   3 16:57:46 -4725.962786  -2.58  -1.75
iter:   4 16:58:43 -4724.692013  -3.27  -2.04
iter:   5 16:59:40 -4724.541119  -3.98  -2.43
iter:   6 17:00:37 -4724.515006c -3.91  -2.64
iter:   7 17:01:36 -4724.522611c -4.01  -2.79
iter:   8 17:02:33 -4724.495611c -4.70  -2.75
iter:   9 17:03:31 -4724.521708c -4.52  -3.05
iter:  10 17:04:28 -4724.520464c -4.57  -2.86
iter:  11 17:05:25 -4724.497340c -5.43  -2.78
iter:  12 17:06:22 -4724.494475c -5.32  -3.07
iter:  13 17:07:20 -4724.492588c -5.46  -3.40
iter:  14 17:08:16 -4724.492369c -6.21  -3.66
iter:  15 17:09:13 -4724.492180c -5.99  -3.73
iter:  16 17:10:10 -4724.492126c -6.97  -4.02c
iter:  17 17:11:08 -4724.492209c -6.74  -4.11c
iter:  18 17:12:05 -4724.492010c -7.46c -4.26c

Converged after 18 iterations.

Dipole moment: (-14.015422, -41.878344, -0.055596) |e|*Ang

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

Kinetic:       +648.501302
Potential:     -641.507986
External:        +0.000000
XC:            -4730.329294
Entropy (-ST):   -1.012994
Local:           -0.649536
--------------------------
Free energy:   -4724.998507
Extrapolated:  -4724.492010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.72500    0.88361
  0   359      0.80906    0.50913
  0   360      0.81878    0.47309
  0   361      0.90001    0.24180

  1   358      0.65245    1.24101
  1   359      0.68861    1.06492
  1   360      0.70805    0.96781
  1   361      0.72611    0.87812


Fermi level: 0.70161

No gap

Forces in eV/Ang:
  0 Cu    0.00016    0.00284   -0.07291
  1 Cu   -0.00223    0.02151   -0.11241
  2 Cu    0.00215    0.07632   -0.12632
  3 Cu   -0.01690   -0.00610   -0.14291
  4 Cu   -0.01730   -0.00288    0.19651
  5 Cu    0.01417   -0.00061    0.18275
  6 Cu    0.03807    0.04107    0.06706
  7 Cu    0.01115    0.04270    0.06788
  8 Cu    0.00312   -0.03313    0.10790
  9 Cu    0.01063    0.00512   -0.14465
 10 Cu   -0.03417   -0.02439    0.17999
 11 Cu   -0.02422   -0.00797    0.09799
 12 Cu    0.00607    0.00934   -0.05467
 13 Cu   -0.02253    0.08004   -0.13968
 14 Cu    0.00658   -0.02002   -0.17990
 15 Cu    0.00073   -0.00148    0.12794
 16 Cu    0.03071    0.07042   -0.00901
 17 Cu   -0.01180   -0.05039    0.12607
 18 Cu   -0.01289   -0.02292   -0.08241
 19 Cu   -0.01046   -0.02370   -0.05081
 20 Cu    0.00965   -0.02228   -0.19409
 21 Cu   -0.01774   -0.01241   -0.19278
 22 Cu    0.00345   -0.01707   -0.16590
 23 Cu   -0.00620    0.01154   -0.04254
 24 Cu    0.02012   -0.03050    0.14073
 25 Cu    0.00779   -0.02021    0.13144
 26 Cu   -0.07001    0.08792    0.04345
 27 Cu   -0.00812    0.02452    0.15103
 28 Cu    0.00216    0.02758    0.10071
 29 Cu    0.01987    0.07619    0.09420
 30 Cu   -0.00254   -0.01422   -0.07466
 31 Cu   -0.00165    0.02317   -0.07218
 32 Cu    0.01043   -0.00347   -0.11922
 33 Cu   -0.00539   -0.02080   -0.15092
 34 Cu   -0.01643   -0.00124   -0.04794
 35 Cu    0.00253    0.00155   -0.12062
 36 Cu   -0.00884    0.00580    0.19341
 37 Cu   -0.00782    0.01385    0.17448
 38 Cu    0.01545   -0.00117    0.14163
 39 Cu    0.04836   -0.12500    0.07912
 40 Cu   -0.02055   -0.03047    0.09165
 41 Cu    0.00296   -0.00527    0.07925
 42 Cu    0.01996    0.00161   -0.06155
 43 Cu   -0.00546    0.01616   -0.05302
 44 Cu   -0.00569   -0.02237   -0.13236
 45 Cu    0.02009    0.01229   -0.08750
 46 Cu   -0.00906    0.01265   -0.15419
 47 Cu    0.00912    0.00886    0.17573
 48 Cu   -0.01976   -0.03373    0.08596
 49 Cu   -0.04269   -0.05528    0.03026
 50 Cu    0.02319    0.01905    0.08977
 51 Cu    0.00396    0.04547   -0.05919
 52 Cu   -0.00139    0.01585   -0.11248
 53 Cu   -0.00825   -0.06486    0.08385
 54 Cl   -0.00012   -0.00210    0.13566
 55 Cl   -0.11167    0.08201    0.01143
 56 Cl    0.02722   -0.06253    0.00912
 57 Cl   -0.00947    0.06876   -0.23842
 58 Cl    0.04402   -0.23122   -0.13545
 59 Cl   -0.06130   -0.07426   -0.09849
 60 Cl   -0.00300   -0.03956    0.22473
 61 Cl   -0.02509   -0.00842    0.39077
 62 Cl   -0.02247    0.48617    0.22679
 63 Cl    0.03654    0.00204   -0.00984
 64 Cl    0.00732    0.04642    0.08323
 65 Cl    0.03152   -0.14112   -0.43500
 66 Cl   -0.02187   -0.46414    0.16462
 67 Cl    0.14113    0.00871    0.04159
 68 Cl    0.02333    0.07001    0.07275
 69 Cl   -0.01216   -0.01648   -0.41306
 70 Cl    0.02392    0.28813   -0.21090
 71 Cl   -0.00208   -0.08083    0.09984

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.868654    1.812921   10.072271    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.563783    0.513233   11.889226    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.182123    0.482970   11.900957    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882305    1.823463   13.730695    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.573217    0.533553   15.469765    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190339    0.533342   15.481912    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.866005    1.827802   17.322733    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.560867    0.522005   19.199946    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.214356    0.559866   19.154313    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.563004    3.130416   11.922409    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577220    3.151007   15.474983    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.559545    3.132647   19.150426    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.091222    1.832549   10.066316    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.812197    0.494111   11.911933    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115854    1.832798   13.755129    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809601    0.532343   15.481031    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.118746    1.811837   17.347909    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809112    0.526300   19.106952    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.484241    1.842396   10.082582    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.504343    4.432843   10.098366    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.183037    3.129730   11.940727    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.813989    3.135664   11.950562    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496966    1.823842   13.745169    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498638    4.449248   13.713750    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189246    3.146792   15.478313    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808700    3.151541   15.490856    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.516336    1.821457   17.321236    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.489206    4.469584   17.308458    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.202643    3.176917   19.193632    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.795274    3.150259   19.097455    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.896172    4.442759   10.113291    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.868957    7.073665   10.069860    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.561155    5.765888   11.917047    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.189549    5.768968   11.926857    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882058    4.453780   13.704113    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882848    7.073205   13.732439    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.579466    5.763128   15.464096    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192758    5.767208   15.466988    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.892779    4.445282   17.294959    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.875553    7.096805   17.311150    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.573023    5.737653   19.102397    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.185723    5.742705   19.182972    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.115771    4.442584   10.102199    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.103847    7.099244   10.049069    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.810777    5.767523   11.923170    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.112079    4.450943   13.723722    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117515    7.065885   13.750472    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.802738    5.766142   15.473557    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.117392    4.464288   17.301705    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.125712    7.085889   17.324354    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.805956    5.787761   19.142027    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.474648    7.039474   10.061082    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496510    7.068529   13.729795    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.498007    7.111834   17.318647    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.131876    4.376767   21.635213    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.546298    3.165029    7.712734    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.915059    5.688398    7.889717    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.581071    2.072844   21.255186    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.828727    6.759514   21.369270    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.000035    0.379016    7.636756    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.152151    5.712138    8.044844    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.813328    1.895696   21.742686    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.588063    7.461872   21.612319    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.758883    0.536264    7.706957    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.535996    5.770398    7.905088    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.191415    1.671559   21.207892    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.781988    4.201842   21.547873    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.888907    3.113180    7.840957    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.382530    0.543783    7.781841    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.209527    7.106197   21.165735    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.582169    4.859368   21.295690    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.120287    2.994841    7.875758    ( 0.0000,  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 17:13:37 -4730.806699  -1.60
iter:   2 17:14:34 -4730.358833  -1.75  -1.76
iter:   3 17:15:29 -4724.836935  -2.72  -1.75
iter:   4 17:16:24 -4724.788399  -3.62  -2.47
iter:   5 17:17:20 -4724.812027c -3.94  -2.51
iter:   6 17:18:18 -4724.704831c -3.78  -2.47
iter:   7 17:19:15 -4724.694341c -4.18  -2.75
iter:   8 17:20:12 -4724.684478c -4.35  -2.89
iter:   9 17:21:02 -4724.680882c -5.26  -3.04
iter:  10 17:21:59 -4724.682033c -5.18  -3.15
iter:  11 17:22:57 -4724.678061c -5.40  -3.22
iter:  12 17:23:55 -4724.676547c -5.19  -3.50
iter:  13 17:24:56 -4724.675935c -6.38  -3.63
iter:  14 17:25:54 -4724.676499c -6.87  -3.63
iter:  15 17:26:51 -4724.676462c -6.43  -3.75
iter:  16 17:27:47 -4724.676995c -6.20  -3.89
iter:  17 17:28:36 -4724.676660c -6.75  -3.97
iter:  18 17:29:25 -4724.676710c -7.00  -4.16c
iter:  19 17:30:22 -4724.676493c -6.70  -4.22c
iter:  20 17:31:20 -4724.676511c -7.93c -4.47c

Converged after 20 iterations.

Dipole moment: (-13.755779, -39.497662, -0.132441) |e|*Ang

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

Kinetic:       +633.786331
Potential:     -630.267953
External:        +0.000000
XC:            -4727.027279
Entropy (-ST):   -1.036611
Local:           -0.649306
--------------------------
Free energy:   -4725.194817
Extrapolated:  -4724.676511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.60020    1.11325
  0   359      0.72911    0.51401
  0   360      0.75191    0.43183
  0   361      0.80156    0.28710

  1   358      0.55617    1.32203
  1   359      0.59958    1.11632
  1   360      0.65298    0.85094
  1   361      0.66849    0.77616


Fermi level: 0.62295

No gap

Forces in eV/Ang:
  0 Cu    0.00781    0.00580   -0.06397
  1 Cu    0.01153    0.07281   -0.13015
  2 Cu    0.01981    0.18536   -0.16309
  3 Cu   -0.01678    0.00953   -0.20724
  4 Cu   -0.00839   -0.02726    0.33458
  5 Cu    0.00264   -0.01380    0.29374
  6 Cu    0.07520    0.09197    0.06512
  7 Cu    0.01140    0.09079    0.07681
  8 Cu    0.00935   -0.07524    0.13667
  9 Cu    0.02993   -0.00356   -0.20161
 10 Cu   -0.01312   -0.01858    0.28051
 11 Cu   -0.01104    0.03370    0.15147
 12 Cu    0.01126    0.01179   -0.06146
 13 Cu   -0.05938    0.17840   -0.19062
 14 Cu    0.00044   -0.01919   -0.30698
 15 Cu    0.00119   -0.01826    0.22163
 16 Cu    0.07687    0.16414   -0.10509
 17 Cu   -0.02234   -0.09423    0.30120
 18 Cu   -0.00599   -0.03748   -0.09692
 19 Cu   -0.01075   -0.05802   -0.06337
 20 Cu    0.04176   -0.05398   -0.33261
 21 Cu   -0.06242   -0.04896   -0.34845
 22 Cu    0.00690   -0.00306   -0.27206
 23 Cu   -0.01141    0.00549   -0.01880
 24 Cu    0.01774   -0.01853    0.20362
 25 Cu   -0.01455   -0.01596    0.18894
 26 Cu   -0.15392    0.17453    0.00279
 27 Cu   -0.03167    0.04272    0.20915
 28 Cu   -0.01482    0.00789    0.18056
 29 Cu    0.02984    0.12166    0.15829
 30 Cu   -0.00020   -0.03602   -0.07675
 31 Cu    0.00936    0.03028   -0.09636
 32 Cu    0.02935   -0.01886   -0.16686
 33 Cu   -0.00628   -0.04269   -0.23016
 34 Cu   -0.01501   -0.02103   -0.01416
 35 Cu    0.00300    0.00609   -0.17843
 36 Cu   -0.00156   -0.01837    0.33553
 37 Cu   -0.00636   -0.01191    0.29158
 38 Cu    0.02594    0.01487    0.22720
 39 Cu    0.11265   -0.23975    0.06953
 40 Cu   -0.01309   -0.01041    0.20079
 41 Cu    0.00262    0.00293    0.09690
 42 Cu    0.01620   -0.02176   -0.06788
 43 Cu    0.00023   -0.00067   -0.06902
 44 Cu   -0.01811   -0.04900   -0.19241
 45 Cu    0.02509    0.01040   -0.10915
 46 Cu   -0.02018    0.03874   -0.26004
 47 Cu   -0.00593   -0.01342    0.29919
 48 Cu   -0.01330   -0.04527    0.09027
 49 Cu   -0.10332   -0.11988   -0.01504
 50 Cu    0.03404    0.01804    0.14228
 51 Cu    0.01398    0.07757   -0.08089
 52 Cu    0.00610    0.03668   -0.15944
 53 Cu   -0.01267   -0.15094    0.09579
 54 Cl   -0.02829    0.05093    0.15766
 55 Cl   -0.17409    0.08716    0.04409
 56 Cl    0.01103   -0.07515    0.03824
 57 Cl   -0.11662    0.11375   -0.41192
 58 Cl    0.11723   -0.05206   -0.29212
 59 Cl   -0.09200   -0.09812   -0.06768
 60 Cl   -0.00560   -0.07519    0.36889
 61 Cl   -0.03664   -0.07040    0.42289
 62 Cl   -0.06181    0.43405    0.27178
 63 Cl    0.04797   -0.03885    0.04944
 64 Cl   -0.00052    0.11835    0.15481
 65 Cl    0.13894   -0.15236   -0.68056
 66 Cl   -0.03943   -0.48325    0.15050
 67 Cl    0.20043    0.03937    0.10599
 68 Cl    0.04690    0.07591    0.13751
 69 Cl   -0.03313   -0.07817   -0.61479
 70 Cl    0.05433    0.18863   -0.38821
 71 Cl   -0.01314   -0.10411    0.21268

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.865795    1.807724   10.056894    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.559292    0.505579   11.876378    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.174165    0.460423   11.898332    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879367    1.817595   13.730378    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.570093    0.537897   15.452205    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192836    0.537085   15.468396    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.856067    1.820217   17.319937    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.556870    0.513537   19.226259    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.222244    0.573795   19.164977    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.558863    3.129157   11.920540    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572239    3.149961   15.460896    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.551668    3.115941   19.162082    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.082601    1.841294   10.053092    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.817785    0.477167   11.913499    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117714    1.830401   13.762774    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810049    0.536149   15.465684    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.114840    1.797729   17.366676    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809218    0.524727   19.105719    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.479514    1.852719   10.100179    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.505336    4.433774   10.108421    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.172961    3.129093   11.959630    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.824460    3.140170   11.974510    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496078    1.818197   13.748471    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498115    4.450841   13.708718    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190291    3.143772   15.466243    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812827    3.151971   15.481257    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.530966    1.810835   17.322982    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.494153    4.474309   17.296468    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.207853    3.185949   19.191964    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.790134    3.155121   19.101304    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.901832    4.444519   10.105256    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.863752    7.071694   10.055884    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.555894    5.767830   11.914789    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.186439    5.773609   11.933721    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.878607    4.456413   13.696446    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882776    7.073791   13.733931    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578522    5.766778   15.445565    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192307    5.772634   15.451385    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.889974    4.439607   17.273521    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.865497    7.111275   17.307554    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.571693    5.714087   19.097334    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.184131    5.738193   19.179775    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.116589    4.452267   10.089886    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.099751    7.115149   10.027595    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.815056    5.772227   11.928164    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.113587    4.453012   13.722697    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118978    7.063784   13.758802    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804272    5.771409   15.457199    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.113778    4.466246   17.298999    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.132224    7.093263   17.331514    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.804172    5.801845   19.156946    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.465942    7.021290   10.044666    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.493659    7.067631   13.731546    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501235    7.131941   17.313877    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.119807    4.344941   21.746769    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.565202    3.183256    7.632160    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.925905    5.680818    7.820174    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.580947    2.118286   21.278028    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.834544    6.658915   21.433725    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.997823    0.351754    7.527095    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.163403    5.722189    8.031775    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.813079    1.895681   21.942686    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.588705    7.564800   21.760077    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.753851    0.553801    7.620357    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.547043    5.777857    7.854326    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.193510    1.622566   21.200571    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.783320    4.115452   21.680860    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.892208    3.119731    7.773592    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.379180    0.569560    7.726915    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.210957    7.101427   21.144541    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.591546    4.958358   21.338830    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.124016    2.972162    7.822420    ( 0.0000,  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 17:32:51 -4730.286262  -1.65
iter:   2 17:33:49 -4739.730891  -1.77  -1.80
iter:   3 17:34:46 -4729.426337  -2.16  -1.56
iter:   4 17:35:43 -4725.088671  -3.19  -1.77
iter:   5 17:36:41 -4724.779362  -3.81  -2.28
iter:   6 17:37:38 -4724.780493c -3.96  -2.58
iter:   7 17:38:35 -4724.799088c -3.78  -2.58
iter:   8 17:39:32 -4724.726744c -4.30  -2.51
iter:   9 17:40:29 -4724.739902c -4.54  -2.78
iter:  10 17:41:26 -4724.724318c -4.87  -2.80
iter:  11 17:42:22 -4724.711632c -4.68  -2.93
iter:  12 17:43:20 -4724.707979c -5.64  -3.14
iter:  13 17:44:18 -4724.704813c -5.08  -3.26
iter:  14 17:45:13 -4724.707447c -5.67  -3.32
iter:  15 17:46:06 -4724.704228c -5.85  -3.40
iter:  16 17:47:03 -4724.704092c -6.73  -3.78
iter:  17 17:48:01 -4724.704047c -6.78  -3.84
iter:  18 17:48:58 -4724.704408c -6.46  -3.94
iter:  19 17:49:55 -4724.704425c -6.82  -4.16c
iter:  20 17:50:53 -4724.704042c -7.44c -4.22c

Converged after 20 iterations.

Dipole moment: (-13.831076, -37.978163, -0.214855) |e|*Ang

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

Kinetic:       +622.027942
Potential:     -621.259482
External:        +0.000000
XC:            -4724.294263
Entropy (-ST):   -1.065521
Local:           -0.645478
--------------------------
Free energy:   -4725.236802
Extrapolated:  -4724.704042

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.50239    1.20403
  0   359      0.64853    0.51940
  0   360      0.68249    0.39973
  0   361      0.71075    0.31692

  1   358      0.46475    1.37578
  1   359      0.50908    1.17177
  1   360      0.58521    0.79576
  1   361      0.59292    0.75909


Fermi level: 0.54378

No gap

Forces in eV/Ang:
  0 Cu    0.01319    0.00533   -0.04609
  1 Cu    0.02773    0.12306   -0.13986
  2 Cu    0.03714    0.29042   -0.19325
  3 Cu   -0.01712    0.02546   -0.27235
  4 Cu    0.00213   -0.05488    0.48129
  5 Cu   -0.00957   -0.02777    0.40883
  6 Cu    0.10795    0.14749    0.06752
  7 Cu    0.01429    0.15544    0.05282
  8 Cu    0.01000   -0.12818    0.10777
  9 Cu    0.04902   -0.01108   -0.25127
 10 Cu    0.01073   -0.00983    0.37877
 11 Cu    0.00487    0.06902    0.19762
 12 Cu    0.01763    0.01436   -0.06475
 13 Cu   -0.09876    0.27032   -0.23203
 14 Cu   -0.00912   -0.01706   -0.43854
 15 Cu    0.00093   -0.03547    0.32914
 16 Cu    0.13118    0.26163   -0.21018
 17 Cu   -0.02950   -0.12509    0.46784
 18 Cu   -0.00150   -0.05407   -0.08961
 19 Cu   -0.00881   -0.08879   -0.05550
 20 Cu    0.07366   -0.08324   -0.45688
 21 Cu   -0.10719   -0.08469   -0.49142
 22 Cu    0.01378    0.01434   -0.37618
 23 Cu   -0.01694    0.00229    0.00620
 24 Cu    0.01547   -0.00512    0.26509
 25 Cu   -0.03804   -0.01154    0.25361
 26 Cu   -0.23992    0.25859   -0.05147
 27 Cu   -0.05268    0.05433    0.25110
 28 Cu   -0.04165   -0.01968    0.23996
 29 Cu    0.04186    0.15176    0.21619
 30 Cu   -0.00046   -0.05391   -0.06246
 31 Cu    0.01872    0.03106   -0.10147
 32 Cu    0.04714   -0.04059   -0.20735
 33 Cu   -0.00612   -0.06379   -0.29978
 34 Cu   -0.01635   -0.03709    0.01937
 35 Cu    0.00343    0.01105   -0.23942
 36 Cu    0.00891   -0.04337    0.48056
 37 Cu   -0.00688   -0.04025    0.40879
 38 Cu    0.03211    0.03233    0.30260
 39 Cu    0.18122   -0.35029    0.05284
 40 Cu    0.00525    0.02221    0.31889
 41 Cu    0.00324    0.01471    0.10143
 42 Cu    0.01499   -0.03601   -0.06896
 43 Cu    0.00512   -0.01491   -0.08389
 44 Cu   -0.03045   -0.08319   -0.24588
 45 Cu    0.03218    0.01206   -0.12681
 46 Cu   -0.03094    0.06788   -0.37286
 47 Cu   -0.02207   -0.03932    0.42414
 48 Cu   -0.00563   -0.05854    0.08667
 49 Cu   -0.16867   -0.18480   -0.06579
 50 Cu    0.03871    0.01069    0.19510
 51 Cu    0.02445    0.10125   -0.09472
 52 Cu    0.01385    0.05671   -0.21229
 53 Cu   -0.01634   -0.23599    0.10935
 54 Cl   -0.07418    0.09000    0.11169
 55 Cl   -0.22834    0.08746    0.07746
 56 Cl   -0.01437   -0.08671    0.03952
 57 Cl   -0.27345    0.17186   -0.58945
 58 Cl    0.19921    0.14103   -0.44968
 59 Cl   -0.11536   -0.12067   -0.02872
 60 Cl   -0.00735   -0.10240    0.47940
 61 Cl   -0.06919   -0.16646    0.50595
 62 Cl   -0.02544   -0.03641    0.29333
 63 Cl    0.05885   -0.08544    0.09288
 64 Cl   -0.00376    0.17658    0.20308
 65 Cl    0.29992   -0.15846   -0.83303
 66 Cl   -0.11159   -0.05807    0.10593
 67 Cl    0.24621    0.08300    0.14067
 68 Cl    0.06905    0.06650    0.17526
 69 Cl   -0.09305   -0.15168   -0.73930
 70 Cl    0.12929    0.10074   -0.51417
 71 Cl   -0.01526   -0.09823    0.28995

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.862684    1.803289   10.038548    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.556990    0.505011   11.849746    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.169809    0.458644   11.876632    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.875738    1.814570   13.715318    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.568503    0.537960   15.466132    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193219    0.538011   15.480244    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.853960    1.822391   17.331831    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.554328    0.519862   19.243263    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.229423    0.574589   19.174825    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.558440    3.128825   11.896885    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569863    3.149080   15.469948    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.543597    3.104688   19.185226    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.078303    1.849790   10.036351    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.816337    0.478405   11.892575    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.118631    1.827392   13.742231    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810668    0.536850   15.472730    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.116637    1.797697   17.382819    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.807547    0.520996   19.118805    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.475412    1.854468   10.105958    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.505569    4.429593   10.115886    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.169512    3.125886   11.942088    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.826354    3.140917   11.959011    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496291    1.814893   13.729000    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496632    4.452101   13.706230    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191292    3.141880   15.469898    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813626    3.152263   15.486487    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.531882    1.815619   17.334669    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495331    4.480405   17.309516    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.209853    3.192071   19.202262    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.790020    3.167382   19.117707    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.904871    4.443029   10.093450    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.860329    7.073026   10.039991    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.554862    5.767683   11.893954    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.184137    5.772736   11.913708    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.874565    4.455796   13.693386    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882642    7.075059   13.720985    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578480    5.766927   15.459029    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191658    5.773867   15.461841    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.889570    4.435877   17.280997    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.865918    7.103896   17.319055    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.569235    5.695829   19.111065    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.183802    5.737545   19.185418    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.119880    4.458554   10.073461    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.096751    7.128298   10.005566    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.815807    5.769858   11.910341    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116943    4.455363   13.715178    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118139    7.066377   13.742709    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.803733    5.772802   15.467984    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.109814    4.464299   17.311088    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.129232    7.090091   17.344421    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.806509    5.815125   19.183352    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.460751    7.015298   10.026589    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492478    7.070891   13.721263    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.503269    7.134735   17.325906    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.099657    4.322761   21.845743    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.578345    3.205622    7.570516    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.931995    5.674162    7.767346    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.559636    2.172053   21.253427    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.853013    6.574567   21.453864    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.992475    0.317887    7.436392    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.173015    5.727795    8.057035    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.808256    1.880697   22.142065    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.586669    7.646214   21.906627    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.751155    0.564622    7.557657    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.556581    5.797398    7.827043    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.218208    1.578302   21.138349    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.780906    4.051374   21.795454    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.899532    3.125597    7.729998    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.379699    0.589526    7.695745    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.206613    7.085070   21.074820    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.608850    5.040708   21.338110    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.125204    2.945196    7.801376    ( 0.0000,  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 17:52:24 -4737.123461  -1.55
iter:   2 17:53:21 -4772.806876  -1.24  -1.61
iter:   3 17:54:18 -4738.807987  -1.43  -1.39
iter:   4 17:55:15 -4726.789182  -2.63  -1.67
iter:   5 17:56:12 -4725.758874  -2.73  -2.05
iter:   6 17:57:10 -4725.777256  -3.47  -2.18
iter:   7 17:58:06 -4727.322188  -2.75  -2.19
iter:   8 17:59:02 -4725.284424  -3.28  -1.90
iter:   9 17:59:59 -4725.266469  -4.66  -2.46
iter:  10 18:00:56 -4725.173590c -3.91  -2.48
iter:  11 18:01:53 -4725.161976c -4.49  -2.83
iter:  12 18:02:50 -4725.156851c -4.96  -2.93
iter:  13 18:03:47 -4725.296193c -4.26  -3.05
iter:  14 18:04:35 -4725.195260c -5.12  -2.51
iter:  15 18:05:25 -4725.159214c -5.20  -2.78
iter:  16 18:06:22 -4725.157396c -5.06  -3.18
iter:  17 18:07:20 -4725.156016c -5.69  -3.10
iter:  18 18:08:16 -4725.156057c -5.94  -3.42
iter:  19 18:09:12 -4725.152730c -5.73  -3.47
iter:  20 18:10:09 -4725.153045c -6.28  -3.62
iter:  21 18:11:05 -4725.153264c -7.10  -3.96
iter:  22 18:12:02 -4725.153050c -6.56  -4.04c
iter:  23 18:13:00 -4725.153255c -6.88  -4.10c
iter:  24 18:13:57 -4725.153239c -7.21  -4.37c
iter:  25 18:14:54 -4725.153200c -8.10c -4.54c

Converged after 25 iterations.

Dipole moment: (-12.786180, -39.098762, -0.279175) |e|*Ang

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

Kinetic:       +614.684221
Potential:     -615.718662
External:        +0.000000
XC:            -4722.930518
Entropy (-ST):   -1.077342
Local:           -0.649571
--------------------------
Free energy:   -4725.691871
Extrapolated:  -4725.153200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.44934    1.15684
  0   359      0.54135    0.70699
  0   360      0.60520    0.44808
  0   361      0.64422    0.32699

  1   358      0.40517    1.36186
  1   359      0.44445    1.18061
  1   360      0.50134    0.89851
  1   361      0.53519    0.73537


Fermi level: 0.48097

No gap

Forces in eV/Ang:
  0 Cu    0.02181    0.01315   -0.08298
  1 Cu    0.02866    0.11874   -0.10488
  2 Cu    0.02452    0.27451   -0.15755
  3 Cu   -0.01272    0.02984   -0.19180
  4 Cu   -0.00210   -0.04310    0.38913
  5 Cu   -0.00293   -0.01570    0.32368
  6 Cu    0.11189    0.14445    0.03890
  7 Cu    0.00537    0.28568   -0.09154
  8 Cu    0.01676   -0.27924   -0.20313
  9 Cu    0.05350    0.00278   -0.19519
 10 Cu    0.00835   -0.03236    0.31243
 11 Cu    0.01389    0.17609    0.04385
 12 Cu    0.01672    0.00511   -0.10811
 13 Cu   -0.08597    0.25094   -0.20633
 14 Cu   -0.00197   -0.01133   -0.32967
 15 Cu   -0.00480   -0.02853    0.26860
 16 Cu    0.10108    0.25107   -0.24594
 17 Cu   -0.02131   -0.11110    0.46886
 18 Cu    0.00643   -0.05772   -0.16531
 19 Cu   -0.00905   -0.08863   -0.13342
 20 Cu    0.05977   -0.05870   -0.38941
 21 Cu   -0.10106   -0.05889   -0.44367
 22 Cu    0.00282    0.02154   -0.28467
 23 Cu   -0.01738    0.00225   -0.00719
 24 Cu    0.01246   -0.01535    0.22823
 25 Cu   -0.03656   -0.03007    0.19392
 26 Cu   -0.21773    0.24802   -0.07817
 27 Cu   -0.05621    0.03484    0.24585
 28 Cu   -0.05443   -0.03906    0.29651
 29 Cu    0.03367    0.13078    0.25404
 30 Cu    0.00683   -0.05804   -0.10454
 31 Cu    0.02593    0.03056   -0.12273
 32 Cu    0.05660   -0.03425   -0.15627
 33 Cu   -0.00910   -0.06203   -0.22427
 34 Cu    0.00532   -0.03472    0.01502
 35 Cu    0.00258   -0.00079   -0.17331
 36 Cu   -0.00737   -0.02163    0.39008
 37 Cu   -0.00234   -0.03161    0.34567
 38 Cu    0.03228    0.02347    0.31301
 39 Cu    0.15316   -0.30410    0.04687
 40 Cu    0.01748    0.08651    0.27167
 41 Cu    0.01144   -0.06837    0.01168
 42 Cu    0.00307   -0.07310   -0.06593
 43 Cu    0.01184   -0.00691   -0.07975
 44 Cu   -0.03347   -0.05990   -0.18737
 45 Cu    0.01433    0.00401   -0.10062
 46 Cu   -0.02744    0.04632   -0.28071
 47 Cu   -0.01405   -0.02872    0.33911
 48 Cu    0.00427   -0.05145    0.08601
 49 Cu   -0.14184   -0.17358   -0.07478
 50 Cu    0.03282   -0.04586    0.17603
 51 Cu    0.02615    0.09671   -0.12576
 52 Cu    0.00951    0.03897   -0.16488
 53 Cu   -0.01198   -0.23230    0.09177
 54 Cl   -0.08759    0.06989    0.16199
 55 Cl   -0.22126    0.11759    0.05478
 56 Cl   -0.00972   -0.12862   -0.01546
 57 Cl   -0.35914    0.09006   -0.60023
 58 Cl    0.22722    0.11831   -0.44323
 59 Cl   -0.11457   -0.12297   -0.04188
 60 Cl   -0.00968   -0.14111    0.52733
 61 Cl   -0.10338   -0.05868    0.87839
 62 Cl    0.08464   -0.65979    0.31435
 63 Cl    0.05755   -0.03407    0.09937
 64 Cl   -0.02225    0.15405    0.20698
 65 Cl    0.39910   -0.03364   -0.72369
 66 Cl   -0.21664    0.34865    0.00879
 67 Cl    0.25312    0.11590    0.15600
 68 Cl    0.06246    0.07843    0.18378
 69 Cl   -0.15409   -0.12933   -0.63014
 70 Cl    0.18559    0.17445   -0.38593
 71 Cl   -0.02661   -0.11501    0.34651

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.859573    1.798854   10.020201    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.554688    0.504444   11.823113    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.165453    0.456865   11.854933    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.872109    1.811546   13.700259    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.566912    0.538023   15.480058    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193602    0.538936   15.492092    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.851853    1.824566   17.343726    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.551786    0.526187   19.260267    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.236601    0.575383   19.184672    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.558016    3.128494   11.873230    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567488    3.148199   15.479000    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.535525    3.093436   19.208370    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.074005    1.858286   10.019610    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.814889    0.479643   11.871651    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.119549    1.824383   13.721689    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811286    0.537551   15.479777    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.118435    1.797666   17.398961    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.805876    0.517266   19.131891    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.471310    1.856217   10.111738    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.505802    4.425413   10.123350    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.166063    3.122679   11.924546    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.828249    3.141664   11.943512    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496504    1.811589   13.709530    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495149    4.453361   13.703742    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192292    3.139988   15.473553    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814425    3.152556   15.491717    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.532797    1.820403   17.346356    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.496508    4.486501   17.322563    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.211853    3.198192   19.212560    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.789907    3.179642   19.134110    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.907910    4.441538   10.081645    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.856907    7.074358   10.024098    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.553830    5.767537   11.873119    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.181835    5.771863   11.893696    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.870523    4.455178   13.690326    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882507    7.076328   13.708038    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578438    5.767076   15.472494    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191009    5.775100   15.472296    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.889166    4.432147   17.288473    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.866340    7.096517   17.330555    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.566776    5.677571   19.124797    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.183472    5.736896   19.191060    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.123171    4.464841   10.057036    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.093750    7.141448    9.983537    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.816558    5.767488   11.892519    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120298    4.457713   13.707658    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117299    7.068970   13.726616    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.803194    5.774195   15.478769    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.105849    4.462352   17.323176    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.126240    7.086920   17.357328    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.808846    5.828405   19.209758    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.455560    7.009306   10.008512    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.491297    7.074152   13.710980    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.505303    7.137529   17.337934    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.079507    4.300581   21.944716    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.591488    3.227989    7.508871    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.938084    5.667506    7.714517    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.538324    2.225820   21.228826    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.871481    6.490219   21.474004    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.987126    0.284020    7.345690    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.182626    5.733402    8.082295    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.803434    1.865714   22.341445    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.584634    7.727628   22.053177    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.748459    0.575442    7.494958    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.566119    5.816939    7.799761    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.242907    1.534038   21.076127    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.778491    3.987297   21.910047    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.906856    3.131464    7.686404    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.380218    0.609491    7.664575    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.202268    7.068712   21.005099    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.626154    5.123058   21.337391    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.126392    2.918230    7.780332    ( 0.0000,  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 18:16:25 -4746.177101  -1.51
iter:   2 18:17:21 -4861.556657  -0.44  -1.44
iter:   3 18:18:19 -4773.192013  -0.55  -1.10
iter:   4 18:19:16 -4731.072195  -2.00  -1.45
iter:   5 18:20:13 -4729.558257  -2.37  -1.88
iter:   6 18:21:09 -4727.344104  -3.26  -1.95
iter:   7 18:22:06 -4727.077591  -3.39  -2.16
iter:   8 18:23:03 -4728.022406  -2.88  -2.07
iter:   9 18:24:00 -4727.766580  -3.82  -1.93
iter:  10 18:24:58 -4725.838915  -3.12  -1.95
iter:  11 18:25:56 -4725.868428  -4.27  -2.38
iter:  12 18:26:47 -4725.613304c -3.85  -2.34
iter:  13 18:27:36 -4725.537850c -3.87  -2.57
iter:  14 18:28:32 -4725.544570c -3.65  -2.72
iter:  15 18:29:29 -4725.658851c -3.99  -2.65
iter:  16 18:30:27 -4725.502001c -4.27  -2.46
iter:  17 18:31:23 -4725.503243c -5.04  -3.04
iter:  18 18:32:20 -4725.497856c -5.03  -2.98
iter:  19 18:33:16 -4725.498526c -4.71  -3.14
iter:  20 18:34:12 -4725.498048c -5.49  -3.23
iter:  21 18:35:07 -4725.497080c -5.78  -3.33
iter:  22 18:36:02 -4725.494951c -5.33  -3.44
iter:  23 18:36:57 -4725.495587c -6.14  -3.62
iter:  24 18:37:52 -4725.494593c -5.99  -3.65
iter:  25 18:38:47 -4725.494772c -6.01  -3.72
iter:  26 18:39:39 -4725.494907c -6.66  -3.98
iter:  27 18:40:29 -4725.494700c -7.19  -4.02c
iter:  28 18:41:23 -4725.494757c -7.70c -4.20c

Converged after 28 iterations.

Dipole moment: (-13.087090, -42.567017, -0.300128) |e|*Ang

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

Kinetic:       +611.257364
Potential:     -613.513267
External:        +0.000000
XC:            -4722.102171
Entropy (-ST):   -1.069595
Local:           -0.601885
--------------------------
Free energy:   -4726.029554
Extrapolated:  -4725.494757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.41556    1.10884
  0   359      0.43793    0.99742
  0   360      0.53454    0.54929
  0   361      0.56875    0.42386

  1   358      0.33718    1.46306
  1   359      0.38578    1.25258
  1   360      0.41581    1.10761
  1   361      0.48650    0.75941


Fermi level: 0.43742

No gap

Forces in eV/Ang:
  0 Cu    0.02985    0.02099   -0.11990
  1 Cu    0.02908    0.11198   -0.06027
  2 Cu    0.00965    0.25181   -0.11100
  3 Cu   -0.00837    0.03569   -0.11278
  4 Cu   -0.00497   -0.03119    0.29686
  5 Cu    0.00343   -0.00573    0.23902
  6 Cu    0.11518    0.14248    0.01100
  7 Cu    0.00239    0.49905   -0.35865
  8 Cu    0.00199   -0.56870   -0.83309
  9 Cu    0.05521    0.01596   -0.13209
 10 Cu    0.00426   -0.05295    0.24475
 11 Cu    0.02659    0.33779   -0.28506
 12 Cu    0.01534   -0.00732   -0.15491
 13 Cu   -0.07036    0.22521   -0.16968
 14 Cu    0.00430   -0.00604   -0.21972
 15 Cu   -0.01068   -0.02109    0.21705
 16 Cu    0.07312    0.23841   -0.28473
 17 Cu   -0.00892   -0.09490    0.43189
 18 Cu    0.01564   -0.05913   -0.24643
 19 Cu   -0.00839   -0.08169   -0.21401
 20 Cu    0.04122   -0.03330   -0.30761
 21 Cu   -0.08866   -0.03187   -0.38279
 22 Cu   -0.00701    0.02991   -0.18794
 23 Cu   -0.01647    0.00391   -0.01883
 24 Cu    0.00999   -0.02473    0.18920
 25 Cu   -0.03361   -0.04831    0.13795
 26 Cu   -0.19769    0.23647   -0.11065
 27 Cu   -0.05525    0.00943    0.23135
 28 Cu   -0.06931   -0.04595    0.32034
 29 Cu    0.02800    0.09453    0.25156
 30 Cu    0.01250   -0.05722   -0.14327
 31 Cu    0.03323    0.02370   -0.14258
 32 Cu    0.06481   -0.02886   -0.09900
 33 Cu   -0.01442   -0.05529   -0.14058
 34 Cu    0.02636   -0.03197    0.00939
 35 Cu    0.00176   -0.01346   -0.10718
 36 Cu   -0.02279   -0.00083    0.29871
 37 Cu    0.00109   -0.02276    0.27880
 38 Cu    0.02958    0.01759    0.31613
 39 Cu    0.12651   -0.25027    0.03845
 40 Cu    0.03128    0.15996    0.17544
 41 Cu    0.02102   -0.24396   -0.20159
 42 Cu   -0.01045   -0.11995   -0.04339
 43 Cu    0.01683    0.01004   -0.06200
 44 Cu   -0.03252   -0.03332   -0.12249
 45 Cu   -0.00395   -0.00319   -0.07284
 46 Cu   -0.02404    0.02464   -0.19048
 47 Cu   -0.00540   -0.01810    0.25220
 48 Cu    0.01335   -0.04448    0.08121
 49 Cu   -0.11341   -0.16158   -0.08994
 50 Cu    0.02227   -0.10650    0.11488
 51 Cu    0.02806    0.08579   -0.15705
 52 Cu    0.00514    0.01908   -0.12066
 53 Cu   -0.00995   -0.22878    0.07465
 54 Cl   -0.14559    0.10488    0.13086
 55 Cl   -0.21536    0.14457    0.05890
 56 Cl   -0.01600   -0.16204   -0.07880
 57 Cl   -0.44043   -0.11379   -0.42801
 58 Cl    0.18702   -0.04785   -0.34394
 59 Cl   -0.10560   -0.13517   -0.03116
 60 Cl   -0.00616   -0.16632    0.53886
 61 Cl   -0.19181    0.49282    1.58114
 62 Cl    0.19515   -1.72506    0.03819
 63 Cl    0.05130    0.00128    0.11169
 64 Cl   -0.03845    0.12533    0.21169
 65 Cl    0.55768    0.26762   -0.17765
 66 Cl   -0.24174    0.95770   -0.25347
 67 Cl    0.26002    0.16167    0.17042
 68 Cl    0.05854    0.08094    0.19799
 69 Cl   -0.19313   -0.12379   -0.21144
 70 Cl    0.25700    0.19977   -0.15912
 71 Cl   -0.03479   -0.11513    0.39340

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.856462    1.794419   10.001854    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.552386    0.503876   11.796481    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.161096    0.455086   11.833233    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.868480    1.808522   13.685199    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.565322    0.538087   15.493984    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193986    0.539861   15.503941    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.849746    1.826741   17.355621    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.549244    0.532512   19.277270    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.243780    0.576177   19.194520    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.557593    3.128163   11.849575    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.565112    3.147319   15.488052    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.527454    3.082183   19.231513    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.069707    1.866782   10.002869    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.813441    0.480881   11.850726    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120467    1.821374   13.701146    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811905    0.538252   15.486824    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.120232    1.797635   17.415104    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.804205    0.513535   19.144977    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.467208    1.857966   10.117517    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.506035    4.421232   10.130815    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.162613    3.119471   11.907004    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.830143    3.142411   11.928013    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496717    1.808285   13.690059    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493666    4.454620   13.701254    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193293    3.138096   15.477208    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815224    3.152848   15.496946    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.533713    1.825187   17.358043    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497686    4.492597   17.335611    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.213853    3.204314   19.222858    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.789793    3.191902   19.150512    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.910949    4.440048   10.069840    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.853485    7.075691   10.008206    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.552798    5.767391   11.852285    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.179532    5.770990   11.873684    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.866481    4.454561   13.687267    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882372    7.077596   13.695092    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578396    5.767225   15.485958    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190360    5.776333   15.482752    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.888762    4.428417   17.295949    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.866761    7.089138   17.342056    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.564317    5.659314   19.138529    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.183142    5.736248   19.196702    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.126462    4.471128   10.040610    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.090750    7.154597    9.961508    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.817308    5.765119   11.874697    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.123654    4.460064   13.700138    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116459    7.071562   13.710522    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.802655    5.775588   15.489555    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.101885    4.460405   17.335265    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.123249    7.083749   17.370235    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.811183    5.841685   19.236163    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.450370    7.003314    9.990435    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.490116    7.077413   13.700697    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.507337    7.140324   17.349963    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.059358    4.278400   22.043690    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.604632    3.250355    7.447227    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.944173    5.660849    7.661689    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.517013    2.279587   21.204225    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.889950    6.405870   21.494143    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.981777    0.250154    7.254988    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.192237    5.739009    8.107555    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.798612    1.850730   22.540825    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.582598    7.809042   22.199728    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.745762    0.586263    7.432259    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.575657    5.836480    7.772478    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.267605    1.489774   21.013905    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.776077    3.923220   22.024641    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.914180    3.137330    7.642810    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.380737    0.629456    7.633405    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.197924    7.052355   20.935378    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.643458    5.205408   21.336672    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.127580    2.891264    7.759287    ( 0.0000,  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 18:42:50 -4753.554583  -1.46
iter:   2 18:43:46 -4947.692180  +0.03  -1.35
iter:   3 18:44:41 -4811.860846  +0.03  -0.97
iter:   4 18:45:35 -4735.995783  -1.61  -1.30
iter:   5 18:46:29 -4735.757792  -2.13  -1.80
iter:   6 18:47:24 -4731.421793  -3.21  -1.73
iter:   7 18:48:18 -4729.202450  -3.13  -2.01
iter:   8 18:49:13 -4730.019954  -2.51  -2.08
iter:   9 18:50:08 -4731.419790  -3.39  -1.83
iter:  10 18:51:06 -4732.439976  -3.53  -1.78
iter:  11 18:52:03 -4732.107269  -3.27  -1.76
iter:  12 18:53:00 -4727.155734  -2.82  -1.78
iter:  13 18:53:57 -4728.062199  -2.79  -2.14
iter:  14 18:54:54 -4725.892770  -2.77  -1.94
iter:  15 18:55:50 -4725.785941  -4.16  -2.33
iter:  16 18:56:44 -4725.802631c -3.68  -2.39
iter:  17 18:57:33 -4725.617703c -3.56  -2.43
iter:  18 18:58:24 -4725.619293c -4.50  -2.68
iter:  19 18:59:21 -4725.607092c -4.27  -2.71
iter:  20 19:00:19 -4725.584098c -4.56  -2.75
iter:  21 19:01:15 -4725.572414c -5.13  -2.86
iter:  22 19:02:12 -4725.582981c -4.63  -3.03
iter:  23 19:03:06 -4725.572945c -5.06  -2.95
iter:  24 19:04:02 -4725.567309c -5.20  -3.18
iter:  25 19:04:59 -4725.567444c -5.61  -3.45
iter:  26 19:05:55 -4725.567843c -5.83  -3.49
iter:  27 19:06:53 -4725.567274c -5.37  -3.52
iter:  28 19:07:47 -4725.567079c -6.77  -3.78
iter:  29 19:08:36 -4725.567161c -6.31  -3.84
iter:  30 19:09:30 -4725.566806c -6.63  -3.85
iter:  31 19:10:27 -4725.566849c -6.88  -3.99
iter:  32 19:11:23 -4725.566969c -6.86  -4.21c
iter:  33 19:12:20 -4725.566877c -7.03  -4.22c
iter:  34 19:13:17 -4725.566928c -7.50c -4.24c

Converged after 34 iterations.

Dipole moment: (-14.655097, -48.133750, -0.241843) |e|*Ang

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

Kinetic:       +611.713502
Potential:     -614.120637
External:        +0.000000
XC:            -4722.008177
Entropy (-ST):   -1.037649
Local:           -0.632792
--------------------------
Free energy:   -4726.085753
Extrapolated:  -4725.566928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.40685    1.09700
  0   359      0.42562    1.00346
  0   360      0.48986    0.69254
  0   361      0.52325    0.55002

  1   358      0.32417    1.47051
  1   359      0.37904    1.23205
  1   360      0.42366    1.01326
  1   361      0.47257    0.77275


Fermi level: 0.42631

No gap

Forces in eV/Ang:
  0 Cu    0.03817    0.02971   -0.15903
  1 Cu    0.02841    0.10545   -0.01417
  2 Cu   -0.00626    0.22791   -0.06178
  3 Cu   -0.00456    0.04263   -0.04420
  4 Cu   -0.00596   -0.02026    0.20863
  5 Cu    0.00854    0.00329    0.15782
  6 Cu    0.11898    0.14275   -0.02024
  7 Cu   -0.01258    0.80219   -0.77048
  8 Cu   -0.03752   -1.05482   -1.88878
  9 Cu    0.05494    0.02714   -0.07057
 10 Cu    0.00056   -0.07199    0.17850
 11 Cu    0.05137    0.57875   -0.84232
 12 Cu    0.01283   -0.02098   -0.20782
 13 Cu   -0.05525    0.20004   -0.12886
 14 Cu    0.01021   -0.00020   -0.12163
 15 Cu   -0.01630   -0.01525    0.17176
 16 Cu    0.04564    0.22346   -0.32506
 17 Cu    0.00360   -0.08168    0.35384
 18 Cu    0.02480   -0.05831   -0.32982
 19 Cu   -0.00902   -0.07524   -0.29519
 20 Cu    0.01861   -0.00863   -0.22210
 21 Cu   -0.07149   -0.00755   -0.31983
 22 Cu   -0.01687    0.03961   -0.10198
 23 Cu   -0.01499    0.00630   -0.03475
 24 Cu    0.00698   -0.03201    0.15239
 25 Cu   -0.03183   -0.06410    0.08593
 26 Cu   -0.17791    0.22816   -0.14689
 27 Cu   -0.05596   -0.01655    0.21469
 28 Cu   -0.07706   -0.02991    0.30420
 29 Cu    0.02079    0.06300    0.22183
 30 Cu    0.01836   -0.05798   -0.18524
 31 Cu    0.03928    0.01616   -0.16421
 32 Cu    0.07394   -0.02248   -0.03987
 33 Cu   -0.02130   -0.04628   -0.05761
 34 Cu    0.04605   -0.02866    0.00115
 35 Cu    0.00080   -0.02622   -0.05481
 36 Cu   -0.03648    0.01700    0.21215
 37 Cu    0.00496   -0.01481    0.21425
 38 Cu    0.02707    0.01402    0.31948
 39 Cu    0.10127   -0.19880    0.02383
 40 Cu    0.03549    0.22998    0.05204
 41 Cu    0.02752   -0.54929   -0.56657
 42 Cu   -0.02518   -0.18307   -0.00632
 43 Cu    0.02009    0.04202   -0.03790
 44 Cu   -0.03067   -0.00551   -0.05680
 45 Cu   -0.02149   -0.00896   -0.05143
 46 Cu   -0.02189    0.00249   -0.11204
 47 Cu    0.00132   -0.00967    0.16890
 48 Cu    0.02494   -0.03909    0.07351
 49 Cu   -0.08770   -0.14960   -0.10636
 50 Cu    0.01571   -0.18491    0.03571
 51 Cu    0.02912    0.07419   -0.19364
 52 Cu    0.00137   -0.00163   -0.08310
 53 Cu   -0.00774   -0.22698    0.05553
 54 Cl   -0.23029    0.16692    0.07062
 55 Cl   -0.20251    0.16997    0.05990
 56 Cl   -0.04178   -0.19642   -0.16428
 57 Cl   -0.47849   -0.45525    0.14621
 58 Cl    0.04333   -0.18059   -0.16688
 59 Cl   -0.09493   -0.15060   -0.01778
 60 Cl    0.00692   -0.18375    0.49313
 61 Cl   -0.25932    1.60389    2.44882
 62 Cl    0.28244   -3.31787   -0.47729
 63 Cl    0.04785    0.02541    0.11625
 64 Cl   -0.04499    0.09046    0.19544
 65 Cl    0.67054    0.87179    1.02366
 66 Cl   -0.16352    1.57793   -0.61692
 67 Cl    0.25734    0.21813    0.17887
 68 Cl    0.04895    0.06897    0.20832
 69 Cl   -0.18786   -0.15121    0.61345
 70 Cl    0.31953    0.12499    0.09978
 71 Cl   -0.03555   -0.09088    0.43274

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.854641    1.793116    9.980643    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.552878    0.510857   11.765883    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.160513    0.474720   11.800757    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.865062    1.809224   13.660983    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.564799    0.534869   15.533746    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193332    0.538725   15.536609    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.857320    1.839210   17.375556    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.548374    0.567834   19.267006    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.247239    0.540068   19.156247    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.561315    3.129547   11.813441    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.564310    3.144333   15.517857    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.522051    3.091942   19.237291    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.070730    1.872375    9.981816    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.805951    0.500115   11.814518    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120880    1.818429   13.661605    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.812032    0.536328   15.513660    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.126812    1.813619   17.417311    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.801803    0.506159   19.179388    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.465135    1.850536   10.102313    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.505180    4.415337   10.122030    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.165146    3.115328   11.861286    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.823867    3.140294   11.879347    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497270    1.808163   13.655786    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.491545    4.455797   13.698934    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194565    3.135916   15.497208    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813141    3.150805   15.515581    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.519496    1.845969   17.371239    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.494620    4.497315   17.370157    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.211233    3.203685   19.250688    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.794529    3.207730   19.180025    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.911131    4.435845   10.051643    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.853285    7.079087    9.988944    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.556973    5.765297   11.821691    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.178070    5.765048   11.836808    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.864037    4.451445   13.686708    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882287    7.078265   13.672576    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577818    5.765760   15.525708    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189671    5.774486   15.516194    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.890965    4.427566   17.331522    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.877383    7.062347   17.363552    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.561897    5.655026   19.165660    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.184687    5.726388   19.195767    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.130661    4.469454   10.023564    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.089856    7.162442    9.942451    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.814447    5.757958   11.842400    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.127142    4.461999   13.687341    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.113642    7.076624   13.677193    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.801281    5.774039   15.522728    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.099086    4.454694   17.358150    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.112096    7.070037   17.382017    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.816796    5.845796   19.267312    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.450034    7.009929    9.969748    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.490457    7.082605   13.681059    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.507441    7.123644   17.373598    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.033391    4.271400   22.103535    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.604479    3.276059    7.421833    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.944204    5.653288    7.635887    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.475316    2.308451   21.151773    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.913386    6.350479   21.467991    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.974658    0.215368    7.206359    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.197790    5.736626    8.169527    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.785139    1.865686   22.739809    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.586674    7.776565   22.284616    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.745558    0.589639    7.410556    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.580155    5.858553    7.780321    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.317764    1.485969   20.950108    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.768151    3.933964   22.073137    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.928714    3.145233    7.636500    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.385406    0.638889    7.636828    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.185367    7.032910   20.860627    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.669179    5.256568   21.302964    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.125882    2.866631    7.781236    ( 0.0000,  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 19:14:48 -4761.955758  -1.03
iter:   2 19:15:45 -4800.227126  -0.64  -1.39
iter:   3 19:16:41 -4775.860280  -0.87  -1.33
iter:   4 19:17:39 -4730.293895  -1.75  -1.42
iter:   5 19:18:36 -4728.991608  -2.35  -1.95
iter:   6 19:19:32 -4729.091577  -3.45  -1.92
iter:   7 19:20:30 -4730.323261  -2.15  -1.93
iter:   8 19:21:20 -4727.109646  -2.61  -1.87
iter:   9 19:22:08 -4727.166783  -3.22  -2.13
iter:  10 19:22:56 -4726.515297  -3.89  -2.11
iter:  11 19:23:46 -4726.498426  -4.39  -2.36
iter:  12 19:24:39 -4726.331984c -3.61  -2.36
iter:  13 19:25:36 -4726.309151c -4.21  -2.66
iter:  14 19:26:33 -4726.299248c -4.14  -2.79
iter:  15 19:27:30 -4726.326483c -4.55  -2.91
iter:  16 19:28:26 -4726.293912c -5.25  -2.81
iter:  17 19:29:23 -4726.289510c -4.70  -3.05
iter:  18 19:30:19 -4726.291849c -5.33  -3.27
iter:  19 19:31:16 -4726.290530c -5.90  -3.34
iter:  20 19:32:13 -4726.289343c -6.15  -3.49
iter:  21 19:33:10 -4726.288542c -5.84  -3.55
iter:  22 19:34:07 -4726.288054c -6.15  -3.70
iter:  23 19:35:04 -4726.288457c -6.34  -3.80
iter:  24 19:36:00 -4726.287881c -7.04  -3.98
iter:  25 19:36:57 -4726.288273c -6.61  -3.92
iter:  26 19:37:54 -4726.288192c -7.49c -4.13c

Converged after 26 iterations.

Dipole moment: (-13.042275, -44.888395, -0.224388) |e|*Ang

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

Kinetic:       +610.748752
Potential:     -614.226710
External:        +0.000000
XC:            -4721.679468
Entropy (-ST):   -1.026066
Local:           -0.617732
--------------------------
Free energy:   -4726.801224
Extrapolated:  -4726.288192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.40908    1.04537
  0   359      0.42585    0.96160
  0   360      0.45390    0.82318
  0   361      0.49464    0.63521

  1   358      0.31007    1.49332
  1   359      0.37095    1.23178
  1   360      0.42789    0.95139
  1   361      0.47251    0.73478


Fermi level: 0.41816

No gap

Forces in eV/Ang:
  0 Cu    0.03723    0.03368   -0.23223
  1 Cu    0.01102    0.04455    0.03637
  2 Cu   -0.04815    0.08098    0.02973
  3 Cu    0.00635    0.04588    0.11111
  4 Cu   -0.00374   -0.00219   -0.04318
  5 Cu    0.01266    0.01224   -0.06051
  6 Cu    0.09348    0.08635   -0.08375
  7 Cu   -0.00958    0.80933   -0.86873
  8 Cu   -0.13814   -1.02585   -1.89236
  9 Cu    0.03527    0.04364    0.05998
 10 Cu   -0.00425   -0.06654   -0.01869
 11 Cu    0.10799    0.86734   -1.52293
 12 Cu    0.01277   -0.06387   -0.24628
 13 Cu    0.01543    0.06283   -0.03471
 14 Cu    0.01099    0.01709    0.11151
 15 Cu   -0.02148   -0.00482    0.00442
 16 Cu   -0.10575    0.09407   -0.25214
 17 Cu    0.02022   -0.02285    0.19427
 18 Cu    0.03238   -0.02762   -0.48478
 19 Cu   -0.01217   -0.03493   -0.43325
 20 Cu   -0.03067    0.04431   -0.01154
 21 Cu   -0.00799    0.05284   -0.09802
 22 Cu   -0.03080    0.05178    0.10085
 23 Cu   -0.00765    0.00441   -0.04386
 24 Cu   -0.00398   -0.02441    0.01739
 25 Cu   -0.01685   -0.05957   -0.06493
 26 Cu   -0.01594    0.14478   -0.10496
 27 Cu   -0.01167   -0.08386    0.13563
 28 Cu   -0.04972   -0.03748    0.28165
 29 Cu   -0.01127   -0.02579    0.19285
 30 Cu    0.02167   -0.03228   -0.25679
 31 Cu    0.04183    0.01182   -0.17755
 32 Cu    0.06548    0.01402    0.06257
 33 Cu   -0.02549   -0.00720    0.09071
 34 Cu    0.06757   -0.01577    0.00298
 35 Cu   -0.00437   -0.03882    0.07340
 36 Cu   -0.04940    0.02721   -0.03869
 37 Cu    0.01519   -0.00438    0.00542
 38 Cu    0.01087   -0.02531    0.22185
 39 Cu   -0.02273    0.01033    0.03597
 40 Cu    0.00554    0.33321   -0.40450
 41 Cu    0.04746   -0.88304   -0.95079
 42 Cu   -0.04600   -0.32356    0.15482
 43 Cu    0.01553    0.14335    0.08314
 44 Cu   -0.01660    0.07233    0.06351
 45 Cu   -0.04959   -0.02552    0.00605
 46 Cu   -0.00847   -0.03407    0.07556
 47 Cu    0.00722   -0.00335   -0.06180
 48 Cu    0.01860   -0.00163    0.05423
 49 Cu    0.07025   -0.09768   -0.10077
 50 Cu   -0.00995   -0.31145   -0.23017
 51 Cu    0.01834    0.04942   -0.20916
 52 Cu   -0.00902   -0.03560    0.02758
 53 Cu   -0.03130   -0.14681   -0.02521
 54 Cl   -0.26868    0.17693    0.04025
 55 Cl   -0.11437    0.18945    0.05229
 56 Cl   -0.07444   -0.20622   -0.29914
 57 Cl   -0.43916   -0.86844    0.96006
 58 Cl   -0.24486   -0.02512    0.09286
 59 Cl   -0.05456   -0.18295   -0.02524
 60 Cl    0.04913   -0.17064    0.22014
 61 Cl   -0.19643    0.74042    2.03305
 62 Cl    0.30906   -1.80939   -0.30563
 63 Cl    0.02597    0.08573    0.10812
 64 Cl   -0.04994    0.04558    0.15252
 65 Cl    0.65482    1.01100    1.33473
 66 Cl   -0.01409    0.96180   -0.44864
 67 Cl    0.17424    0.24862    0.16878
 68 Cl    0.02250    0.08642    0.22119
 69 Cl   -0.09061    0.18167    1.30450
 70 Cl    0.34114   -0.06485    0.60156
 71 Cl   -0.02217   -0.09457    0.40452

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.853989    1.792539    9.956464    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.553009    0.516595   11.744857    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.157463    0.488005   11.780204    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.862661    1.810693   13.647235    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.564199    0.532465   15.558002    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193289    0.538355   15.555826    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.864335    1.849697   17.384211    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.547220    0.610367   19.245651    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.244779    0.494830   19.096076    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.564445    3.131042   11.790948    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.563635    3.141157   15.535952    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.521996    3.125957   19.192549    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.070672    1.875130    9.957639    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.802119    0.513384   11.790025    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121356    1.816928   13.637699    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811574    0.534926   15.530384    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.126602    1.826061   17.411950    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.800547    0.498637   19.215640    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.464269    1.846894   10.077792    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.504423    4.411145   10.101137    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.164739    3.112803   11.832035    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.820653    3.140249   11.846458    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496669    1.809389   13.634809    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.489772    4.456649   13.696392    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195252    3.134167   15.509395    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811279    3.148450   15.524706    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.511647    1.864324   17.376055    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.493312    4.498607   17.394785    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.208995    3.201693   19.281551    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.796360    3.218390   19.209399    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.912718    4.432680   10.028812    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.853974    7.081143    9.966200    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.561105    5.764676   11.802545    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.175799    5.761645   11.815207    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.863949    4.448792   13.686730    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882029    7.077829   13.659225    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576179    5.764921   15.549961    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189785    5.772988   15.537450    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.892185    4.425140   17.358318    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.882703    7.046315   17.377387    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.559615    5.659617   19.167788    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.186996    5.690039   19.164546    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.131901    4.457445   10.017220    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.089020    7.175358    9.929550    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.812670    5.756349   11.823176    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.128169    4.462556   13.678741    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111561    7.079381   13.656683    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.800177    5.772709   15.541948    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.097127    4.451522   17.373489    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.108343    7.057362   17.385566    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.819973    5.839976   19.281052    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.448886    7.013065    9.945071    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.490078    7.085311   13.668677    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.506192    7.109816   17.385969    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.004830    4.270138   22.161540    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.603374    3.300640    7.395437    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.942301    5.640544    7.598979    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.432785    2.304934   21.155195    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.919935    6.312598   21.460537    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.968523    0.180139    7.157186    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.206027    5.731229    8.214489    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.773334    1.860820   22.939401    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.595360    7.778506   22.365763    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.744365    0.592984    7.387715    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.583173    5.879975    7.785221    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.371306    1.497103   20.926729    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.766147    3.924912   22.122436    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.944034    3.161934    7.628465    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.389291    0.652954    7.639730    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.176957    7.030286   20.842772    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.698561    5.299536   21.304945    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.125238    2.843312    7.801899    ( 0.0000,  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 19:39:25 -4736.117597  -1.44
iter:   2 19:40:21 -4732.402750  -1.71  -1.69
iter:   3 19:41:10 -4727.639263  -2.87  -1.79
iter:   4 19:41:59 -4727.743719  -3.40  -2.19
iter:   5 19:42:50 -4727.211180  -3.43  -2.14
iter:   6 19:43:41 -4727.305049  -3.50  -2.36
iter:   7 19:44:39 -4727.129840c -3.54  -2.35
iter:   8 19:45:38 -4727.126825c -4.53  -2.51
iter:   9 19:46:36 -4727.040005c -4.56  -2.51
iter:  10 19:47:36 -4727.044561c -4.54  -2.87
iter:  11 19:48:33 -4727.043422c -4.59  -2.91
iter:  12 19:49:31 -4727.033489c -5.17  -2.77
iter:  13 19:50:30 -4727.031000c -4.67  -2.88
iter:  14 19:51:29 -4727.021719c -5.59  -3.23
iter:  15 19:52:27 -4727.023418c -5.96  -3.57
iter:  16 19:53:26 -4727.021392c -6.20  -3.62
iter:  17 19:54:25 -4727.021620c -6.53  -3.78
iter:  18 19:55:24 -4727.022032c -6.51  -3.95
iter:  19 19:56:23 -4727.021925c -6.81  -4.05c
iter:  20 19:57:22 -4727.021776c -7.07  -4.17c
iter:  21 19:58:21 -4727.021689c -7.37  -4.29c
iter:  22 19:59:20 -4727.021679c -7.85c -4.45c

Converged after 22 iterations.

Dipole moment: (-12.737122, -43.535097, -0.176352) |e|*Ang

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

Kinetic:       +601.076292
Potential:     -606.805649
External:        +0.000000
XC:            -4720.130480
Entropy (-ST):   -1.016098
Local:           -0.653794
--------------------------
Free energy:   -4727.529728
Extrapolated:  -4727.021679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.38454    1.17163
  0   359      0.43107    0.94077
  0   360      0.45452    0.82525
  0   361      0.49369    0.64391

  1   358      0.29930    1.53672
  1   359      0.36550    1.26226
  1   360      0.42686    0.96177
  1   361      0.48328    0.69018


Fermi level: 0.41921

No gap

Forces in eV/Ang:
  0 Cu    0.02979    0.02874   -0.25856
  1 Cu    0.00033   -0.00017    0.04755
  2 Cu   -0.06584    0.00730    0.06928
  3 Cu    0.01366    0.04263    0.18365
  4 Cu   -0.00006    0.00242   -0.17155
  5 Cu    0.01322    0.00826   -0.16130
  6 Cu    0.08810    0.03910   -0.13816
  7 Cu    0.01057    0.45013   -0.49897
  8 Cu   -0.18249   -0.43783   -0.90066
  9 Cu    0.03254    0.03396    0.13203
 10 Cu   -0.00285   -0.04036   -0.12723
 11 Cu    0.14266    0.52880   -0.70001
 12 Cu    0.01872   -0.12376   -0.20865
 13 Cu    0.05754   -0.01267    0.02083
 14 Cu    0.00425    0.02575    0.22239
 15 Cu   -0.02446   -0.00169   -0.08467
 16 Cu   -0.22060    0.00411   -0.20060
 17 Cu    0.01321    0.03313    0.06466
 18 Cu    0.02771    0.00136   -0.54182
 19 Cu   -0.01595    0.00394   -0.47393
 20 Cu   -0.03414    0.07546    0.07345
 21 Cu    0.00284    0.07005    0.03116
 22 Cu   -0.03335    0.05686    0.19473
 23 Cu   -0.00046    0.00524   -0.05185
 24 Cu   -0.01053   -0.00259   -0.05819
 25 Cu   -0.00890   -0.03794   -0.13836
 26 Cu    0.08751    0.08079   -0.05170
 27 Cu    0.06105   -0.17828    0.01201
 28 Cu   -0.04338   -0.12541    0.23772
 29 Cu   -0.01055   -0.10623    0.17876
 30 Cu    0.01710   -0.01274   -0.26285
 31 Cu    0.03639    0.01026   -0.15378
 32 Cu    0.06077    0.03108    0.10245
 33 Cu   -0.01517    0.00977    0.13077
 34 Cu    0.06708   -0.00316    0.00191
 35 Cu   -0.00870   -0.03916    0.13562
 36 Cu   -0.04082    0.01293   -0.17822
 37 Cu    0.01294   -0.01135   -0.10098
 38 Cu    0.01161   -0.05611    0.05602
 39 Cu   -0.08495    0.16094    0.03768
 40 Cu    0.00196    0.39278   -0.39872
 41 Cu    0.04476   -0.46529   -0.48809
 42 Cu   -0.05602   -0.38311    0.27510
 43 Cu    0.01277    0.18430    0.16374
 44 Cu   -0.02180    0.09935    0.10631
 45 Cu   -0.05740   -0.02990    0.02975
 46 Cu    0.00241   -0.04464    0.16082
 47 Cu    0.00649   -0.01182   -0.18574
 48 Cu   -0.04010    0.02681   -0.01748
 49 Cu    0.19229   -0.07004   -0.14155
 50 Cu   -0.03262   -0.39939   -0.34588
 51 Cu    0.00666    0.04423   -0.17755
 52 Cu   -0.01564   -0.04900    0.08146
 53 Cu   -0.08637   -0.11285   -0.11626
 54 Cl   -0.28903    0.17592    0.05146
 55 Cl   -0.00876    0.22225    0.03000
 56 Cl   -0.10076   -0.15507   -0.44893
 57 Cl   -0.35206   -0.60474    0.30779
 58 Cl   -0.33689   -0.04077    0.22647
 59 Cl   -0.01590   -0.25080   -0.01662
 60 Cl    0.06811   -0.12189    0.07055
 61 Cl   -0.16521    0.58123    1.63893
 62 Cl    0.29004   -1.32389   -0.22298
 63 Cl    0.00765    0.18177    0.10569
 64 Cl   -0.03464   -0.00423    0.13566
 65 Cl    0.59097    0.65789    0.69851
 66 Cl    0.04172    0.73657   -0.28358
 67 Cl    0.06612    0.24341    0.16496
 68 Cl    0.00135    0.06803    0.27935
 69 Cl   -0.00140    0.21609    0.80406
 70 Cl    0.28035   -0.17272    0.67667
 71 Cl   -0.00309   -0.11243    0.38064

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.853336    1.791962    9.932285    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.553140    0.522333   11.723831    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.154413    0.501291   11.759652    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.860260    1.812162   13.633487    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.563600    0.530062   15.582258    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193246    0.537984   15.575042    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.871351    1.860184   17.392866    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.546066    0.652900   19.224297    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.242319    0.449592   19.035904    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.567575    3.132537   11.768456    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.562960    3.137981   15.554047    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.521941    3.159971   19.147807    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.070614    1.877885    9.933462    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.798287    0.526653   11.765533    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121833    1.815428   13.613793    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811115    0.533525   15.547108    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.126393    1.838502   17.406590    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.799290    0.491114   19.251892    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.463404    1.843252   10.053271    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.503665    4.406952   10.080244    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.164333    3.110277   11.802784    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.817439    3.140203   11.813569    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496067    1.810615   13.613832    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.487998    4.457502   13.693849    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195939    3.132418   15.521583    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809418    3.146095   15.533832    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.503799    1.882679   17.380870    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.492004    4.499898   17.419413    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.206756    3.199702   19.312413    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.798192    3.229050   19.238774    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.914306    4.429514   10.005982    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.854664    7.083199    9.943456    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.565237    5.764054   11.783398    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.173528    5.758242   11.793606    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.863860    4.446139   13.686751    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.881770    7.077393   13.645875    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574540    5.764082   15.574214    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189898    5.771489   15.558707    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.893405    4.422713   17.385113    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.888024    7.030284   17.391222    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.557332    5.664209   19.169916    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.189306    5.653691   19.133325    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.133140    4.445435   10.010877    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.088184    7.188274    9.916649    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.810894    5.754741   11.803953    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.129195    4.463114   13.670140    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109481    7.082138   13.636174    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.799074    5.771380   15.561168    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.095167    4.448349   17.388828    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.104591    7.044688   17.389114    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.823150    5.834157   19.294791    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.447738    7.016200    9.920393    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.489699    7.088017   13.656296    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.504943    7.095988   17.398341    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.976268    4.268876   22.219544    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.602269    3.325220    7.369041    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.940399    5.627799    7.562070    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.390254    2.301416   21.158618    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.926484    6.274716   21.453083    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.962388    0.144909    7.108012    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.214264    5.725831    8.259451    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.761528    1.855954   23.138993    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.604046    7.780446   22.446910    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.743173    0.596330    7.364874    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.586191    5.901398    7.790121    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.424847    1.508236   20.903351    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.764143    3.915861   22.171735    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.959355    3.178635    7.620430    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.393176    0.667019    7.642633    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.168546    7.027662   20.824918    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.727944    5.342503   21.306925    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.124595    2.819993    7.822561    ( 0.0000,  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 20:00:54 -4736.984428  -1.44
iter:   2 20:01:54 -4733.535773  -1.70  -1.68
iter:   3 20:02:53 -4728.273728  -2.72  -1.76
iter:   4 20:03:51 -4728.032173  -3.52  -2.15
iter:   5 20:04:51 -4727.832075  -3.49  -2.17
iter:   6 20:05:50 -4727.514952  -3.17  -2.25
iter:   7 20:06:49 -4727.481195c -4.49  -2.60
iter:   8 20:07:48 -4727.458783c -3.97  -2.69
iter:   9 20:08:47 -4727.444104c -4.58  -2.80
iter:  10 20:09:46 -4727.441162c -4.81  -2.99
iter:  11 20:10:45 -4727.437571c -4.80  -3.07
iter:  12 20:11:45 -4727.436308c -5.78  -3.03
iter:  13 20:12:43 -4727.438697c -5.32  -3.16
iter:  14 20:13:42 -4727.436277c -5.86  -3.35
iter:  15 20:14:42 -4727.436348c -5.51  -3.53
iter:  16 20:15:41 -4727.435162c -6.03  -3.63
iter:  17 20:16:41 -4727.434587c -6.13  -3.77
iter:  18 20:17:40 -4727.435170c -6.54  -3.90
iter:  19 20:18:38 -4727.434635c -6.86  -4.01c
iter:  20 20:19:38 -4727.435114c -6.80  -4.14c
iter:  21 20:20:37 -4727.434712c -7.67c -4.27c

Converged after 21 iterations.

Dipole moment: (-12.581594, -41.542149, -0.143983) |e|*Ang

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

Kinetic:       +596.262247
Potential:     -603.477865
External:        +0.000000
XC:            -4719.069189
Entropy (-ST):   -1.005612
Local:           -0.647099
--------------------------
Free energy:   -4727.937518
Extrapolated:  -4727.434712

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.34576    1.33321
  0   359      0.42699    0.94035
  0   360      0.45963    0.78068
  0   361      0.49679    0.61260

  1   358      0.28153    1.58339
  1   359      0.35591    1.28736
  1   360      0.42223    0.96410
  1   361      0.48406    0.66799


Fermi level: 0.41504

No gap

Forces in eV/Ang:
  0 Cu    0.02226    0.02362   -0.28346
  1 Cu   -0.01035   -0.04304    0.05210
  2 Cu   -0.08398   -0.06481    0.10275
  3 Cu    0.02163    0.04095    0.25133
  4 Cu    0.00946    0.00285   -0.29237
  5 Cu    0.00897    0.00299   -0.26057
  6 Cu    0.09122    0.00070   -0.20174
  7 Cu    0.02736    0.13150   -0.15717
  8 Cu   -0.18306    0.12926   -0.05402
  9 Cu    0.03234    0.02134    0.19990
 10 Cu    0.00622   -0.00925   -0.23803
 11 Cu    0.15280    0.21880   -0.01169
 12 Cu    0.02471   -0.20770   -0.12759
 13 Cu    0.09940   -0.08546    0.06998
 14 Cu   -0.00455    0.03723    0.31935
 15 Cu   -0.02793   -0.00295   -0.16970
 16 Cu   -0.33729   -0.07975   -0.15934
 17 Cu    0.00047    0.07568   -0.03998
 18 Cu    0.02067    0.03632   -0.59603
 19 Cu   -0.02073    0.04080   -0.51165
 20 Cu   -0.03723    0.10551    0.14810
 21 Cu    0.01181    0.08230    0.15542
 22 Cu   -0.03532    0.06539    0.27729
 23 Cu    0.00598    0.00411   -0.05662
 24 Cu   -0.02318    0.02314   -0.13610
 25 Cu   -0.00153   -0.01128   -0.21595
 26 Cu    0.18504    0.02586    0.00175
 27 Cu    0.16144   -0.29200   -0.14013
 28 Cu   -0.04708   -0.19327    0.17894
 29 Cu   -0.00481   -0.17668    0.15952
 30 Cu    0.01334    0.00630   -0.26369
 31 Cu    0.03115    0.00975   -0.12915
 32 Cu    0.05589    0.04824    0.13577
 33 Cu   -0.00410    0.02600    0.16154
 34 Cu    0.06697    0.00755    0.00584
 35 Cu   -0.01305   -0.03773    0.19032
 36 Cu   -0.02972   -0.00927   -0.30798
 37 Cu    0.01192   -0.02396   -0.20549
 38 Cu    0.01215   -0.08718   -0.15488
 39 Cu   -0.14789    0.30859    0.03454
 40 Cu   -0.00735    0.45396   -0.38279
 41 Cu    0.03104   -0.05362   -0.01215
 42 Cu   -0.07016   -0.47876    0.43917
 43 Cu    0.00517    0.25147    0.26695
 44 Cu   -0.02742    0.12496    0.14083
 45 Cu   -0.06518   -0.03593    0.05314
 46 Cu    0.01178   -0.05103    0.23481
 47 Cu    0.00227   -0.02503   -0.30267
 48 Cu   -0.11860    0.07522   -0.11098
 49 Cu    0.34404   -0.08013   -0.21700
 50 Cu   -0.05633   -0.49381   -0.46914
 51 Cu   -0.00593    0.04494   -0.13370
 52 Cu   -0.02032   -0.05855    0.13298
 53 Cu   -0.17338   -0.10779   -0.24477
 54 Cl   -0.25382    0.16604    0.03048
 55 Cl    0.10709    0.25560    0.03196
 56 Cl   -0.13702   -0.09636   -0.60170
 57 Cl   -0.26097   -0.35812   -0.21920
 58 Cl   -0.40059   -0.03361    0.39615
 59 Cl    0.02049   -0.32244   -0.00166
 60 Cl    0.10898   -0.06488   -0.16389
 61 Cl   -0.13832    0.29262    1.13810
 62 Cl    0.25603   -0.84390   -0.05069
 63 Cl   -0.01671    0.25479    0.10657
 64 Cl   -0.02341   -0.07142    0.10411
 65 Cl    0.53150    0.28269    0.23489
 66 Cl    0.06214    0.56379   -0.05200
 67 Cl   -0.04584    0.23726    0.17010
 68 Cl   -0.01568    0.06174    0.33452
 69 Cl    0.08997    0.26558    0.33561
 70 Cl    0.20438   -0.24200    0.77830
 71 Cl    0.01457   -0.09521    0.29465

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.852718    1.790279    9.907977    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.551666    0.522639   11.708955    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.148413    0.501287   11.749531    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.858479    1.812112   13.630277    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.562611    0.529731   15.585380    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194088    0.538752   15.577227    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.874768    1.864012   17.390958    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.545074    0.671300   19.224437    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.239780    0.441536   19.021311    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.569079    3.132919   11.759607    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.561469    3.136211   15.555424    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.523194    3.171607   19.144336    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.068226    1.876644    9.914325    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.799891    0.527844   11.753952    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.122359    1.814695   13.608207    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810364    0.533623   15.548792    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.117440    1.840236   17.404048    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.798190    0.487672   19.272317    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.461739    1.845970   10.032614    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.503070    4.404985   10.061394    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.160727    3.110486   11.793992    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.818391    3.142616   11.805050    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.494776    1.811122   13.607731    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.486947    4.458528   13.689849    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196086    3.131466   15.522089    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809389    3.145100   15.531760    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.507466    1.891104   17.383166    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497314    4.494726   17.424704    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.205689    3.196368   19.332904    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.797622    3.232855   19.260065    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.917520    4.428091    9.985696    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.854066    7.084138    9.923805    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.567284    5.765152   11.774578    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.171249    5.758214   11.786279    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.864017    4.445524   13.684851    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.881301    7.076675   13.642315    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573034    5.763827   15.576510    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189989    5.771292   15.562433    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.893725    4.417562   17.387920    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.885308    7.032124   17.397456    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.555889    5.669957   19.165192    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.190427    5.639582   19.124756    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.132215    4.430284   10.014998    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.086472    7.206551    9.909226    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.810418    5.757776   11.797393    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.128958    4.463317   13.665814    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108983    7.082397   13.631067    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.798702    5.771245   15.561364    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.089213    4.449087   17.392103    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.112506    7.036837   17.386048    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.822791    5.823766   19.296726    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.444078    7.013475    9.899029    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.488149    7.088277   13.652224    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.500303    7.090962   17.396394    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.951263    4.261906   22.290552    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.609367    3.351238    7.328202    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.939533    5.616229    7.502690    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.360692    2.315006   21.145998    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.924454    6.220417   21.478626    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.957728    0.108258    7.044096    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.225073    5.724487    8.276171    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.751517    1.859870   23.338704    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.614139    7.794891   22.543435    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.741162    0.610765    7.325873    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.591242    5.914341    7.778091    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.467711    1.496262   20.878206    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.763535    3.894916   22.245903    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.968844    3.195620    7.597562    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.394122    0.685315    7.634552    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.166844    7.027874   20.800260    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.751185    5.393082   21.336167    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.125954    2.797068    7.822971    ( 0.0000,  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 20:22:11 -4729.327130  -2.01
iter:   2 20:23:10 -4731.774913  -2.35  -2.10
iter:   3 20:24:07 -4728.259147  -3.03  -1.93
iter:   4 20:24:56 -4727.904022  -3.90  -2.27
iter:   5 20:25:45 -4727.844867  -4.44  -2.57
iter:   6 20:26:34 -4728.043097c -3.71  -2.67
iter:   7 20:27:23 -4727.845966c -4.00  -2.40
iter:   8 20:28:11 -4727.794914c -4.07  -2.63
iter:   9 20:29:00 -4727.780338c -4.69  -2.84
iter:  10 20:29:49 -4727.774121c -5.12  -2.96
iter:  11 20:30:38 -4727.778238c -4.89  -3.28
iter:  12 20:31:28 -4727.771017c -5.34  -3.21
iter:  13 20:32:17 -4727.771053c -6.27  -3.62
iter:  14 20:33:06 -4727.770371c -5.96  -3.74
iter:  15 20:33:55 -4727.770813c -7.05  -3.94
iter:  16 20:34:44 -4727.770179c -6.76  -3.98
iter:  17 20:35:33 -4727.770613c -6.59  -4.03c
iter:  18 20:36:23 -4727.770471c -7.23  -4.26c
iter:  19 20:37:12 -4727.770633c -7.44c -4.32c

Converged after 19 iterations.

Dipole moment: (-12.714954, -39.580614, -0.092906) |e|*Ang

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

Kinetic:       +590.474048
Potential:     -599.357716
External:        +0.000000
XC:            -4717.746847
Entropy (-ST):   -0.993048
Local:           -0.643595
--------------------------
Free energy:   -4728.267157
Extrapolated:  -4727.770633

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.32118    1.43882
  0   359      0.41550    0.99914
  0   360      0.46618    0.75111
  0   361      0.49447    0.62375

  1   358      0.26882    1.62463
  1   359      0.35044    1.31351
  1   360      0.42890    0.93226
  1   361      0.48415    0.66886


Fermi level: 0.41533

No gap

Forces in eV/Ang:
  0 Cu    0.01397    0.01806   -0.26144
  1 Cu   -0.00611   -0.04493    0.05597
  2 Cu   -0.07598   -0.03948    0.10673
  3 Cu    0.02418    0.03651    0.25036
  4 Cu    0.00683    0.00303   -0.30841
  5 Cu    0.01278   -0.00572   -0.26054
  6 Cu    0.06640   -0.01835   -0.19057
  7 Cu    0.02767    0.11464   -0.21659
  8 Cu   -0.20425    0.08331   -0.12174
  9 Cu    0.04723   -0.00933    0.21580
 10 Cu    0.00305    0.00575   -0.25168
 11 Cu    0.15512    0.22131   -0.06865
 12 Cu    0.02896   -0.25546   -0.05738
 13 Cu    0.09119   -0.06991    0.09354
 14 Cu   -0.00890    0.03391    0.31998
 15 Cu   -0.03030   -0.00540   -0.18743
 16 Cu   -0.30550   -0.07584   -0.11858
 17 Cu   -0.01439    0.09076   -0.10090
 18 Cu    0.01552    0.05635   -0.55819
 19 Cu   -0.01900    0.06277   -0.46905
 20 Cu   -0.01257    0.10017    0.12106
 21 Cu   -0.02131    0.05559    0.16620
 22 Cu   -0.03259    0.06167    0.27669
 23 Cu    0.00746    0.00322   -0.05341
 24 Cu   -0.01770    0.03430   -0.15677
 25 Cu   -0.00338    0.00119   -0.23316
 26 Cu    0.17793   -0.01177    0.01394
 27 Cu    0.14934   -0.31000   -0.17583
 28 Cu   -0.05565   -0.15395    0.08042
 29 Cu    0.01483   -0.21157    0.10645
 30 Cu    0.00080    0.01009   -0.22227
 31 Cu    0.02319   -0.00396   -0.09946
 32 Cu    0.05600    0.04484    0.12964
 33 Cu    0.00533    0.02154    0.12944
 34 Cu    0.06125    0.00942    0.00845
 35 Cu   -0.01225   -0.03167    0.19410
 36 Cu   -0.01088   -0.02256   -0.33323
 37 Cu    0.00216   -0.03323   -0.21345
 38 Cu    0.01153   -0.06465   -0.18044
 39 Cu   -0.13298    0.32123    0.01375
 40 Cu    0.00487    0.41550   -0.15249
 41 Cu    0.02048   -0.02106    0.00622
 42 Cu   -0.06988   -0.40266    0.38656
 43 Cu    0.00617    0.18792    0.23871
 44 Cu   -0.03757    0.11426    0.12468
 45 Cu   -0.06065   -0.03394    0.05257
 46 Cu    0.01335   -0.04537    0.23404
 47 Cu   -0.00163   -0.03043   -0.32196
 48 Cu   -0.10415    0.05227   -0.12466
 49 Cu    0.29662   -0.02888   -0.19357
 50 Cu   -0.04916   -0.43579   -0.37979
 51 Cu   -0.01087    0.04530   -0.10390
 52 Cu   -0.02149   -0.05472    0.13702
 53 Cu   -0.15433   -0.09466   -0.24138
 54 Cl   -0.25465    0.15607   -0.02007
 55 Cl    0.16961    0.24464    0.02550
 56 Cl   -0.16675   -0.04820   -0.72836
 57 Cl   -0.22925   -0.36339   -0.11960
 58 Cl   -0.47826   -0.11788    0.33914
 59 Cl    0.05258   -0.38837    0.01666
 60 Cl    0.13888   -0.06368   -0.07956
 61 Cl   -0.10550    0.07476    0.75123
 62 Cl    0.21889   -0.59675    0.01276
 63 Cl   -0.04746    0.21563    0.11358
 64 Cl   -0.02973   -0.04465    0.10209
 65 Cl    0.53515    0.32381    0.50245
 66 Cl    0.09844    0.57383    0.07269
 67 Cl   -0.10077    0.31094    0.18666
 68 Cl   -0.01632    0.06991    0.40411
 69 Cl    0.16287    0.27262    0.47099
 70 Cl    0.15824   -0.23655    0.63867
 71 Cl    0.03027   -0.09573    0.27565

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.852100    1.788596    9.883669    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.550192    0.522944   11.694078    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.142413    0.501283   11.739411    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.856698    1.812062   13.627067    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.561621    0.529400   15.588502    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194931    0.539520   15.579412    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.878185    1.867840   17.389050    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.544081    0.689700   19.224576    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.237241    0.433480   19.006717    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.570583    3.133302   11.750759    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.559978    3.134442   15.556801    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.524448    3.183242   19.140865    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.065838    1.875403    9.895188    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.801496    0.529035   11.742370    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.122886    1.813963   13.602621    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809612    0.533721   15.550477    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.108487    1.841971   17.401507    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.797090    0.484231   19.292742    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.460074    1.848688   10.011958    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.502474    4.403019   10.042543    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.157121    3.110695   11.785201    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.819343    3.145029   11.796532    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493485    1.811628   13.601631    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.485896    4.459553   13.685849    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196233    3.130513   15.522595    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809360    3.144104   15.529687    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.511134    1.899528   17.385463    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.502623    4.489553   17.429995    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.204622    3.193035   19.353395    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.797052    3.236659   19.281357    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.920734    4.426668    9.965411    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.853468    7.085077    9.904154    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.569330    5.766250   11.765759    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.168971    5.758185   11.778953    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.864174    4.444909   13.682950    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.880831    7.075958   13.638755    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.571527    5.763572   15.578807    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190080    5.771096   15.566159    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.894045    4.412412   17.390728    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.882592    7.033964   17.403689    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.554447    5.675705   19.160467    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.191547    5.625472   19.116188    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.131291    4.415134   10.019119    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.084760    7.224827    9.901803    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.809942    5.760812   11.790833    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.128722    4.463521   13.661487    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108485    7.082657   13.625960    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.798329    5.771111   15.561559    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.083258    4.449825   17.395378    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120421    7.028986   17.382982    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.822431    5.813376   19.298660    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.440418    7.010750    9.877664    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.486599    7.088537   13.648151    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.495663    7.085936   17.394447    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.926258    4.254936   22.361559    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.616466    3.377256    7.287364    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.938667    5.604658    7.443309    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.331130    2.328596   21.133378    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.922425    6.166117   21.504170    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.953068    0.071607    6.980179    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.235883    5.723143    8.292891    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.741506    1.863785   23.538415    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.624232    7.809335   22.639960    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.739152    0.625201    7.286872    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.596293    5.927284    7.766061    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.510576    1.484288   20.853061    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.762927    3.873971   22.320071    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.978333    3.212604    7.574694    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.395068    0.703611    7.626471    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.165143    7.028085   20.775602    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.774426    5.443660   21.365409    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.127313    2.774144    7.823380    ( 0.0000,  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 20:38:31 -4729.338395  -2.03
iter:   2 20:39:19 -4729.355643  -2.46  -2.07
iter:   3 20:40:08 -4728.172509  -3.53  -2.04
iter:   4 20:40:57 -4728.124779  -4.11  -2.52
iter:   5 20:41:46 -4728.192416c -4.05  -2.62
iter:   6 20:42:35 -4728.095037c -3.90  -2.48
iter:   7 20:43:24 -4728.037207c -4.30  -2.75
iter:   8 20:44:13 -4728.032683c -4.69  -3.07
iter:   9 20:45:02 -4728.037340c -5.15  -3.12
iter:  10 20:45:51 -4728.029974c -5.45  -3.18
iter:  11 20:46:40 -4728.028243c -5.24  -3.35
iter:  12 20:47:30 -4728.030453c -5.78  -3.60
iter:  13 20:48:18 -4728.028420c -6.18  -3.49
iter:  14 20:49:06 -4728.027443c -5.98  -3.73
iter:  15 20:49:54 -4728.027690c -6.85  -3.82
iter:  16 20:50:43 -4728.027654c -7.11  -3.90
iter:  17 20:51:32 -4728.027938c -6.94  -4.08c
iter:  18 20:52:21 -4728.027742c -6.77  -4.19c
iter:  19 20:53:10 -4728.027884c -7.36  -4.39c
iter:  20 20:53:59 -4728.027770c -7.45c -4.49c

Converged after 20 iterations.

Dipole moment: (-12.816735, -37.188979, -0.057446) |e|*Ang

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

Kinetic:       +585.031164
Potential:     -595.410999
External:        +0.000000
XC:            -4716.504942
Entropy (-ST):   -0.983043
Local:           -0.651472
--------------------------
Free energy:   -4728.519292
Extrapolated:  -4728.027770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.29391    1.51101
  0   359      0.39348    1.06616
  0   360      0.46332    0.72435
  0   361      0.47859    0.65541

  1   358      0.24727    1.66251
  1   359      0.33663    1.33684
  1   360      0.42937    0.88726
  1   361      0.47395    0.67601


Fermi level: 0.40673

No gap

Forces in eV/Ang:
  0 Cu    0.00831    0.01392   -0.24026
  1 Cu   -0.00205   -0.04695    0.05957
  2 Cu   -0.06774   -0.01425    0.11074
  3 Cu    0.02818    0.03228    0.24128
  4 Cu    0.00628    0.00337   -0.32102
  5 Cu    0.01450   -0.01434   -0.26043
  6 Cu    0.04165   -0.03888   -0.18243
  7 Cu    0.03341    0.10032   -0.27462
  8 Cu   -0.23183    0.03710   -0.18422
  9 Cu    0.06340   -0.03945    0.23309
 10 Cu    0.00184    0.01843   -0.26412
 11 Cu    0.16412    0.22755   -0.12433
 12 Cu    0.03047   -0.31111    0.02957
 13 Cu    0.08200   -0.05413    0.11691
 14 Cu   -0.01467    0.03060    0.31292
 15 Cu   -0.03298   -0.00803   -0.20822
 16 Cu   -0.27004   -0.07369   -0.08285
 17 Cu   -0.02896    0.09688   -0.15707
 18 Cu    0.00949    0.08265   -0.52387
 19 Cu   -0.01615    0.08228   -0.42964
 20 Cu    0.01157    0.09480    0.09395
 21 Cu   -0.05554    0.02742    0.17738
 22 Cu   -0.03001    0.05839    0.26620
 23 Cu    0.00815    0.00017   -0.05968
 24 Cu   -0.01463    0.04460   -0.17618
 25 Cu   -0.00494    0.01229   -0.25341
 26 Cu    0.16684   -0.05007    0.01990
 27 Cu    0.13716   -0.32400   -0.20999
 28 Cu   -0.07246   -0.11664   -0.01528
 29 Cu    0.03640   -0.23866    0.05569
 30 Cu   -0.01271    0.01100   -0.18540
 31 Cu    0.01249   -0.01747   -0.06984
 32 Cu    0.05493    0.04216    0.12254
 33 Cu    0.01494    0.01706    0.09717
 34 Cu    0.05673    0.01165    0.00353
 35 Cu   -0.01195   -0.02517    0.18844
 36 Cu    0.00948   -0.03704   -0.35759
 37 Cu   -0.00760   -0.04185   -0.22127
 38 Cu    0.00986   -0.04244   -0.20458
 39 Cu   -0.11676    0.33331   -0.00608
 40 Cu    0.01646    0.38531    0.04968
 41 Cu    0.00911    0.01162    0.02394
 42 Cu   -0.07055   -0.32963    0.33262
 43 Cu    0.00547    0.12724    0.21098
 44 Cu   -0.04657    0.10338    0.10715
 45 Cu   -0.05660   -0.03267    0.04244
 46 Cu    0.01491   -0.03809    0.22508
 47 Cu   -0.00675   -0.03328   -0.33924
 48 Cu   -0.08783    0.03110   -0.13701
 49 Cu    0.24690    0.02060   -0.16992
 50 Cu   -0.04245   -0.37762   -0.28991
 51 Cu   -0.01349    0.04731   -0.07329
 52 Cu   -0.02226   -0.05038    0.13431
 53 Cu   -0.13582   -0.08071   -0.24034
 54 Cl   -0.23951    0.13960   -0.05342
 55 Cl    0.23592    0.24213    0.00977
 56 Cl   -0.20069    0.01047   -0.84420
 57 Cl   -0.19683   -0.35189   -0.03278
 58 Cl   -0.56253   -0.19608    0.28319
 59 Cl    0.08141   -0.44646    0.01675
 60 Cl    0.17840   -0.06124   -0.03326
 61 Cl   -0.06923   -0.11575    0.39894
 62 Cl    0.17686   -0.33861    0.11194
 63 Cl   -0.06741    0.14741    0.10992
 64 Cl   -0.03826   -0.04122    0.08887
 65 Cl    0.54367    0.33739    0.74215
 66 Cl    0.12304    0.56599    0.20865
 67 Cl   -0.15081    0.37585    0.19856
 68 Cl   -0.02115    0.09562    0.45523
 69 Cl    0.25872    0.28035    0.58615
 70 Cl    0.08949   -0.23745    0.53027
 71 Cl    0.03906   -0.07733    0.22666

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.851482    1.786913    9.859362    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.548717    0.523250   11.679202    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.136414    0.501279   11.729291    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.854917    1.812012   13.623857    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.560632    0.529070   15.591624    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195773    0.540287   15.581597    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.881601    1.871668   17.387142    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.543088    0.708100   19.224716    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.234702    0.425423   18.992124    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.572088    3.133684   11.741910    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.558488    3.132672   15.558178    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.525701    3.194877   19.137394    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.063451    1.874162    9.876050    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.803101    0.530226   11.730788    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.123413    1.813231   13.597035    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808860    0.533819   15.552162    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.099534    1.843706   17.398965    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.795990    0.480790   19.313166    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.458409    1.851407    9.991302    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.501879    4.401052   10.023693    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.153515    3.110903   11.776409    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.820296    3.147442   11.788014    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.492194    1.812134   13.595530    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.484844    4.460579   13.681849    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196379    3.129561   15.523101    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809332    3.143109   15.527615    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.514802    1.907953   17.387760    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.507933    4.484380   17.435286    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.203554    3.189701   19.373886    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.796481    3.240463   19.302649    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.923948    4.425245    9.945126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.852869    7.086016    9.884503    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.571377    5.767348   11.756939    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.166692    5.758157   11.771626    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.864331    4.444294   13.681050    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.880361    7.075240   13.635195    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.570021    5.763317   15.581104    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190172    5.770899   15.569885    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.894366    4.407261   17.393535    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.879876    7.035804   17.409923    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.553004    5.681453   19.155743    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.192668    5.611363   19.107619    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.130366    4.399984   10.023240    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.083047    7.243103    9.894380    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.809466    5.763848   11.784273    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.128485    4.463724   13.657161    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107987    7.082916   13.620853    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.797957    5.770976   15.561755    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.077303    4.450564   17.398653    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.128337    7.021135   17.379916    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.822072    5.802985   19.300595    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.436758    7.008024    9.856299    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.485049    7.088797   13.644078    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.491023    7.080910   17.392501    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.901252    4.247966   22.432567    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.623564    3.403273    7.246525    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.937801    5.593088    7.383929    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.301568    2.342186   21.120758    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.920395    6.111818   21.529714    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.948409    0.034955    6.916262    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.246692    5.721799    8.309612    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.731495    1.867700   23.738126    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.634325    7.823780   22.736485    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.737141    0.639637    7.247871    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.601344    5.940227    7.754030    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.553440    1.472314   20.827917    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.762318    3.853026   22.394239    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.987822    3.229589    7.551826    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.396014    0.721907    7.618390    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.163441    7.028297   20.750945    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.797667    5.494238   21.394651    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.128672    2.751219    7.823789    ( 0.0000,  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 20:55:16 -4729.437702  -2.04
iter:   2 20:56:04 -4729.671585  -2.51  -2.11
iter:   3 20:56:53 -4728.489851  -3.54  -2.11
iter:   4 20:57:41 -4728.425270  -3.92  -2.38
iter:   5 20:58:30 -4728.273909c -4.24  -2.46
iter:   6 20:59:19 -4728.304365c -3.77  -2.69
iter:   7 21:00:07 -4728.235420c -4.18  -2.64
iter:   8 21:00:57 -4728.225868c -4.74  -2.84
iter:   9 21:01:45 -4728.209214c -4.56  -2.92
iter:  10 21:02:33 -4728.209173c -5.42  -3.17
iter:  11 21:03:22 -4728.212940c -5.49  -3.31
iter:  12 21:04:11 -4728.207894c -5.58  -3.18
iter:  13 21:05:01 -4728.208329c -5.62  -3.37
iter:  14 21:05:50 -4728.207194c -6.18  -3.61
iter:  15 21:06:39 -4728.206930c -6.33  -3.78
iter:  16 21:07:28 -4728.206805c -6.48  -3.92
iter:  17 21:08:17 -4728.206641c -6.82  -4.05c
iter:  18 21:09:05 -4728.206934c -7.32  -4.02c
iter:  19 21:09:54 -4728.206843c -7.04  -4.17c
iter:  20 21:10:43 -4728.206922c -7.23  -4.25c
iter:  21 21:11:32 -4728.206812c -7.77c -4.35c

Converged after 21 iterations.

Dipole moment: (-12.884638, -34.491295, -0.048881) |e|*Ang

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

Kinetic:       +580.396093
Potential:     -592.103510
External:        +0.000000
XC:            -4715.356339
Entropy (-ST):   -0.976155
Local:           -0.654979
--------------------------
Free energy:   -4728.694889
Extrapolated:  -4728.206812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.26264    1.55948
  0   359      0.36419    1.12371
  0   360      0.44918    0.70811
  0   361      0.45567    0.67874

  1   358      0.21725    1.69575
  1   359      0.31461    1.35596
  1   360      0.41832    0.85475
  1   361      0.45440    0.68445


Fermi level: 0.38906

No gap

Forces in eV/Ang:
  0 Cu    0.00140    0.00924   -0.22072
  1 Cu    0.00156   -0.04865    0.06132
  2 Cu   -0.06103    0.01135    0.11404
  3 Cu    0.03169    0.02805    0.23581
  4 Cu    0.00577    0.00355   -0.33339
  5 Cu    0.01628   -0.02395   -0.26001
  6 Cu    0.01960   -0.05872   -0.17134
  7 Cu    0.03954    0.09020   -0.32722
  8 Cu   -0.26134   -0.00375   -0.23576
  9 Cu    0.08154   -0.07179    0.25262
 10 Cu    0.00038    0.03303   -0.27502
 11 Cu    0.17489    0.23342   -0.17426
 12 Cu    0.03143   -0.37625    0.13528
 13 Cu    0.07451   -0.03714    0.13952
 14 Cu   -0.02038    0.02785    0.31020
 15 Cu   -0.03584   -0.01121   -0.22613
 16 Cu   -0.23614   -0.07021   -0.04626
 17 Cu   -0.04187    0.10147   -0.20494
 18 Cu    0.00343    0.11234   -0.48974
 19 Cu   -0.01366    0.10041   -0.39004
 20 Cu    0.03563    0.08971    0.06637
 21 Cu   -0.09196   -0.00339    0.19054
 22 Cu   -0.02707    0.05558    0.26149
 23 Cu    0.00936   -0.00269   -0.05944
 24 Cu   -0.01157    0.05667   -0.19302
 25 Cu   -0.00606    0.02518   -0.26978
 26 Cu    0.15453   -0.08697    0.02888
 27 Cu    0.12740   -0.33818   -0.24823
 28 Cu   -0.09010   -0.07580   -0.10754
 29 Cu    0.05702   -0.26640    0.01184
 30 Cu   -0.02531    0.00996   -0.15182
 31 Cu    0.00249   -0.02990   -0.03879
 32 Cu    0.05379    0.03933    0.11677
 33 Cu    0.02494    0.01279    0.06497
 34 Cu    0.05208    0.01385    0.00413
 35 Cu   -0.01167   -0.01897    0.18865
 36 Cu    0.03007   -0.05419   -0.38217
 37 Cu   -0.01797   -0.05206   -0.22870
 38 Cu    0.00803   -0.01998   -0.23492
 39 Cu   -0.09909    0.34593   -0.02632
 40 Cu    0.02716    0.36328    0.23472
 41 Cu   -0.00205    0.04223    0.04745
 42 Cu   -0.07252   -0.25576    0.27598
 43 Cu    0.00271    0.06579    0.18363
 44 Cu   -0.05580    0.09313    0.08985
 45 Cu   -0.05286   -0.03192    0.04044
 46 Cu    0.01650   -0.03131    0.22247
 47 Cu   -0.01121   -0.03683   -0.35433
 48 Cu   -0.07248    0.00750   -0.15266
 49 Cu    0.19649    0.07123   -0.14853
 50 Cu   -0.03456   -0.31943   -0.19364
 51 Cu   -0.01706    0.05255   -0.03559
 52 Cu   -0.02305   -0.04662    0.13621
 53 Cu   -0.11901   -0.06992   -0.23977
 54 Cl   -0.22068    0.12184   -0.10731
 55 Cl    0.30745    0.23873    0.01572
 56 Cl   -0.23344    0.07143   -0.93356
 57 Cl   -0.17616   -0.33789    0.04622
 58 Cl   -0.62923   -0.27973    0.20730
 59 Cl    0.09694   -0.47590    0.01494
 60 Cl    0.22911   -0.06455    0.01298
 61 Cl   -0.03103   -0.32926    0.02862
 62 Cl    0.12843   -0.13811    0.21692
 63 Cl   -0.09348    0.07808    0.11438
 64 Cl   -0.05501   -0.02082    0.06669
 65 Cl    0.56085    0.32710    0.96687
 66 Cl    0.12522    0.60286    0.32194
 67 Cl   -0.20422    0.40571    0.23061
 68 Cl   -0.01561    0.11156    0.52070
 69 Cl    0.36855    0.29470    0.68830
 70 Cl    0.03108   -0.22539    0.43862
 71 Cl    0.05265   -0.04893    0.16853

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.852525    1.787104    9.819877    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.548496    0.524295   11.670409    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.127407    0.510865   11.726767    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.855430    1.815360   13.631406    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.560083    0.527388   15.583803    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.197836    0.538726   15.576240    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.891208    1.876204   17.369765    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.545934    0.736453   19.203093    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.212621    0.415651   18.966222    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.580771    3.129070   11.748897    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.557255    3.132425   15.550961    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.541500    3.227171   19.127116    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.064201    1.845466    9.865063    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.807785    0.536618   11.726757    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.122230    1.814562   13.604074    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805362    0.532087   15.547207    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.076092    1.849100   17.379265    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.791509    0.480477   19.334617    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.457774    1.860518    9.928911    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.499769    4.403486    9.970918    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.154511    3.115393   11.763161    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.811920    3.147345   11.781727    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.489144    1.817658   13.600002    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.484169    4.461516   13.673143    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196188    3.132179   15.518792    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807782    3.142869   15.514168    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.521966    1.918967   17.385287    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.521447    4.455174   17.427136    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.194598    3.177998   19.395464    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.800573    3.228296   19.331379    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.925516    4.423033    9.911795    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.853982    7.085765    9.859969    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.579008    5.770151   11.755412    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.166003    5.757551   11.765801    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.868704    4.443859   13.679439    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.879216    7.072949   13.639858    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.570234    5.758311   15.568997    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189045    5.766045   15.568750    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.896532    4.401563   17.386116    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.875334    7.053063   17.412084    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.554137    5.719286   19.170443    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.193913    5.600497   19.105571    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.123688    4.360779   10.050774    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.082179    7.265821    9.902701    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.804269    5.772295   11.781778    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.124629    4.461594   13.652507    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107895    7.082174   13.623181    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.796556    5.767024   15.548353    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.065731    4.451147   17.389504    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.147623    7.011060   17.358016    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.819404    5.764319   19.285536    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.433426    7.012829    9.830526    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.482300    7.086451   13.644372    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.475708    7.062062   17.371656    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.861686    4.259966   22.484375    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.638864    3.444150    7.219895    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.919677    5.580240    7.267609    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.253727    2.326066   21.093497    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.877290    6.062490   21.557222    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.946390   -0.032351    6.866624    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.271563    5.709398    8.334799    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.716756    1.859728   23.937423    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.654841    7.798878   22.829722    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.731928    0.655048    7.229905    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.600527    5.954940    7.757599    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.642245    1.480943   20.851758    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.765878    3.879443   22.472905    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.993505    3.280054    7.556656    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.398184    0.750098    7.657529    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.184035    7.047127   20.762065    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.826398    5.521594   21.445668    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.133053    2.726018    7.849819    ( 0.0000,  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 21:12:50 -4739.091114  -1.64
iter:   2 21:13:39 -4800.629275  -1.32  -1.65
iter:   3 21:14:28 -4733.044467  -1.54  -1.24
iter:   4 21:15:17 -4729.618766  -2.59  -1.86
iter:   5 21:16:06 -4729.583781  -3.31  -2.27
iter:   6 21:16:55 -4729.545535c -4.46  -2.16
iter:   7 21:17:43 -4729.001984  -3.42  -2.17
iter:   8 21:18:32 -4729.037582  -3.98  -2.47
iter:   9 21:19:21 -4728.894662c -4.07  -2.43
iter:  10 21:20:10 -4728.870823c -3.91  -2.65
iter:  11 21:20:59 -4728.863121c -4.19  -2.72
iter:  12 21:21:48 -4728.843421c -5.02  -2.71
iter:  13 21:22:36 -4728.830282c -4.60  -2.86
iter:  14 21:23:25 -4728.824166c -5.15  -2.96
iter:  15 21:24:14 -4728.822993c -5.36  -3.16
iter:  16 21:25:04 -4728.823576c -5.11  -3.24
iter:  17 21:25:52 -4728.822617c -6.14  -3.42
iter:  18 21:26:41 -4728.822083c -5.67  -3.51
iter:  19 21:27:30 -4728.821929c -5.81  -3.74
iter:  20 21:28:20 -4728.821369c -6.83  -3.92
iter:  21 21:29:09 -4728.821676c -7.08  -3.94
iter:  22 21:29:58 -4728.821587c -7.46c -4.09c

Converged after 22 iterations.

Dipole moment: (-9.111825, -24.706352, -0.135773) |e|*Ang

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

Kinetic:       +570.876994
Potential:     -584.739237
External:        +0.000000
XC:            -4713.793801
Entropy (-ST):   -0.963163
Local:           -0.683962
--------------------------
Free energy:   -4729.303169
Extrapolated:  -4728.821587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.21061    1.60246
  0   359      0.31692    1.16397
  0   360      0.39399    0.78360
  0   361      0.41630    0.68018

  1   358      0.16390    1.73086
  1   359      0.28001    1.33639
  1   360      0.37697    0.86601
  1   361      0.41801    0.67254


Fermi level: 0.35002

No gap

Forces in eV/Ang:
  0 Cu   -0.02586   -0.01640   -0.16060
  1 Cu    0.01784   -0.06190    0.05595
  2 Cu   -0.02414    0.05505    0.07377
  3 Cu    0.03655    0.00929    0.19155
  4 Cu   -0.00287    0.01647   -0.30925
  5 Cu    0.01262   -0.03336   -0.22856
  6 Cu   -0.04155   -0.07860   -0.13394
  7 Cu    0.00909   -0.13237   -0.18231
  8 Cu   -0.11548    0.16455    0.20024
  9 Cu    0.09477   -0.11021    0.22716
 10 Cu   -0.00732    0.04504   -0.25078
 11 Cu    0.12020    0.16881   -0.14372
 12 Cu    0.04138   -0.39630    0.29637
 13 Cu    0.02469   -0.01709    0.15189
 14 Cu   -0.02158    0.01303    0.24852
 15 Cu   -0.03092   -0.00718   -0.24548
 16 Cu   -0.09416   -0.04518    0.05595
 17 Cu   -0.09285    0.12869   -0.22196
 18 Cu   -0.00600    0.12692   -0.34836
 19 Cu   -0.00567    0.12558   -0.25703
 20 Cu    0.08437    0.05988   -0.01884
 21 Cu   -0.15959   -0.05528    0.17588
 22 Cu   -0.02544    0.03039    0.20771
 23 Cu    0.00353   -0.00107   -0.05604
 24 Cu    0.00286    0.05001   -0.20758
 25 Cu   -0.00848    0.02850   -0.27440
 26 Cu    0.08432   -0.19724    0.05510
 27 Cu    0.00826   -0.21432   -0.16921
 28 Cu   -0.06297   -0.09540   -0.16305
 29 Cu    0.08457   -0.30021   -0.04068
 30 Cu   -0.05416   -0.00114   -0.05788
 31 Cu   -0.01513   -0.06235    0.02943
 32 Cu    0.03220    0.01930    0.07172
 33 Cu    0.03201   -0.00163   -0.02600
 34 Cu    0.03391    0.01582   -0.01691
 35 Cu   -0.00033   -0.00304    0.14875
 36 Cu    0.05670   -0.06194   -0.36253
 37 Cu   -0.03474   -0.05856   -0.22116
 38 Cu    0.00697    0.09564   -0.18527
 39 Cu   -0.06917    0.27319   -0.03297
 40 Cu    0.02482    0.22261    0.28901
 41 Cu   -0.01139    0.17826    0.15035
 42 Cu   -0.04349   -0.01677    0.05042
 43 Cu    0.00458   -0.11981    0.08090
 44 Cu   -0.05348    0.06221    0.03125
 45 Cu   -0.03116   -0.02291    0.00046
 46 Cu    0.01450   -0.01329    0.16614
 47 Cu   -0.01122   -0.02780   -0.32797
 48 Cu    0.03145    0.00279   -0.08339
 49 Cu    0.04625    0.15434    0.00567
 50 Cu    0.00644   -0.13416   -0.06521
 51 Cu   -0.03606    0.07533    0.06862
 52 Cu   -0.02635   -0.02578    0.11242
 53 Cu   -0.03383   -0.03411   -0.16580
 54 Cl   -0.15846    0.04419   -0.10276
 55 Cl    0.36603    0.26981    0.02070
 56 Cl   -0.15619    0.30096   -1.07056
 57 Cl   -0.20757   -0.14108    0.00710
 58 Cl   -0.42038   -0.45489    0.13302
 59 Cl    0.06097   -0.46995   -0.05957
 60 Cl    0.23245   -0.07590    0.35019
 61 Cl    0.03707   -0.55097   -0.43274
 62 Cl    0.03896    0.21833    0.40903
 63 Cl   -0.12356   -0.02405    0.15451
 64 Cl   -0.12683    0.00794   -0.01270
 65 Cl    0.46859    0.01663    0.40476
 66 Cl    0.11786    0.48500    0.44659
 67 Cl   -0.21236    0.30254    0.28614
 68 Cl    0.01380    0.17226    0.65202
 69 Cl    0.33613    0.30285    0.25416
 70 Cl   -0.12927   -0.12881    0.32818
 71 Cl    0.06233   -0.14471    0.05910

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.853568    1.787295    9.780392    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.548276    0.525340   11.661617    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.118400    0.520451   11.724242    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.855944    1.818708   13.638955    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.559534    0.525706   15.575983    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.199898    0.537165   15.570883    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.900814    1.880740   17.352387    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.548780    0.764805   19.181470    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.190539    0.405879   18.940320    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.589454    3.124456   11.755884    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.556022    3.132178   15.543744    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.557300    3.259465   19.116838    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.064952    1.816770    9.854076    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.812469    0.543009   11.722727    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121047    1.815892   13.611112    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801864    0.530355   15.542253    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.052649    1.854495   17.359566    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.787027    0.480164   19.356068    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.457139    1.869628    9.866521    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.497660    4.405920    9.918143    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.155507    3.119882   11.749914    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.803545    3.147247   11.775441    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.486094    1.823183   13.604475    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.483494    4.462454   13.664437    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195997    3.134796   15.514483    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806233    3.142628   15.500721    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.529131    1.929981   17.382815    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.534960    4.425967   17.418985    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.185643    3.166295   19.417041    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.804664    3.216130   19.360109    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.927085    4.420821    9.878464    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.855095    7.085515    9.835435    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.586639    5.772955   11.753884    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.165314    5.756946   11.759976    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.873077    4.443424   13.677828    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.878072    7.070659   13.644522    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.570446    5.753305   15.556891    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187919    5.761192   15.567615    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.898698    4.395865   17.378697    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.870791    7.070322   17.414245    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.555270    5.757118   19.185144    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.195157    5.589630   19.103524    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.117010    4.321575   10.078307    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.081311    7.288538    9.911021    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.799072    5.780743   11.779282    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120772    4.459463   13.647854    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107802    7.081431   13.625508    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795155    5.763073   15.534952    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.054159    4.451729   17.380356    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.166909    7.000986   17.336117    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.816737    5.725652   19.270476    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.430094    7.017633    9.804752    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.479552    7.084106   13.644666    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.460393    7.043214   17.350811    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.822119    4.271966   22.536183    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.654163    3.485027    7.193265    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.901553    5.567391    7.151290    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.205886    2.309946   21.066235    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.834185    6.013162   21.584730    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.944372   -0.099656    6.816985    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.296433    5.696997    8.359987    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.702018    1.851756   24.136719    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.675357    7.773975   22.922959    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.726715    0.670459    7.211939    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.599709    5.969652    7.761168    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.731050    1.489571   20.875599    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.769438    3.905861   22.551570    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.999187    3.330519    7.561486    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.400354    0.778288    7.696667    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.204629    7.065958   20.773186    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.855128    5.548950   21.496684    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.137434    2.700817    7.875850    ( 0.0000,  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 21:31:16 -4742.134387  -1.64
iter:   2 21:32:05 -4816.845647  -1.12  -1.60
iter:   3 21:32:54 -4736.425017  -1.36  -1.20
iter:   4 21:33:42 -4730.788877  -2.46  -1.75
iter:   5 21:34:31 -4730.289874  -3.03  -2.18
iter:   6 21:35:20 -4730.196855  -3.85  -2.11
iter:   7 21:36:08 -4729.450259  -3.30  -2.13
iter:   8 21:36:57 -4729.312255  -3.34  -2.47
iter:   9 21:37:45 -4729.462370c -3.72  -2.61
iter:  10 21:38:33 -4729.330622c -3.92  -2.42
iter:  11 21:39:22 -4729.248241c -3.78  -2.61
iter:  12 21:40:10 -4729.234649c -4.59  -2.83
iter:  13 21:40:59 -4729.252975c -4.51  -2.95
iter:  14 21:41:47 -4729.232064c -4.81  -2.81
iter:  15 21:42:36 -4729.238286c -5.04  -3.05
iter:  16 21:43:25 -4729.228186c -5.52  -3.05
iter:  17 21:44:13 -4729.228729c -5.77  -3.35
iter:  18 21:45:02 -4729.225359c -5.60  -3.31
iter:  19 21:45:51 -4729.225908c -6.22  -3.58
iter:  20 21:46:39 -4729.225806c -6.33  -3.67
iter:  21 21:47:28 -4729.226063c -6.86  -3.77
iter:  22 21:48:17 -4729.225466c -6.56  -3.80
iter:  23 21:49:05 -4729.225290c -6.83  -3.82
iter:  24 21:49:54 -4729.225353c -7.32  -3.98
iter:  25 21:50:42 -4729.225551c -6.51  -4.04c
iter:  26 21:51:31 -4729.225597c -7.33  -4.37c
iter:  27 21:52:20 -4729.225554c -8.03c -4.51c

Converged after 27 iterations.

Dipole moment: (-5.542375, -15.646627, -0.227071) |e|*Ang

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

Kinetic:       +564.927568
Potential:     -580.220222
External:        +0.000000
XC:            -4712.760777
Entropy (-ST):   -0.948403
Local:           -0.697921
--------------------------
Free energy:   -4729.699756
Extrapolated:  -4729.225554

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.15791    1.61980
  0   359      0.26092    1.20664
  0   360      0.31802    0.92431
  0   361      0.37095    0.67205

  1   358      0.10726    1.75218
  1   359      0.23743    1.31589
  1   360      0.28678    1.08019
  1   361      0.37435    0.65696


Fermi level: 0.30285

No gap

Forces in eV/Ang:
  0 Cu   -0.05345   -0.04052   -0.11675
  1 Cu    0.03258   -0.08042    0.06548
  2 Cu    0.00570    0.08351    0.05933
  3 Cu    0.04393   -0.01183    0.13556
  4 Cu   -0.01103    0.02682   -0.28024
  5 Cu    0.00472   -0.04635   -0.19733
  6 Cu   -0.09712   -0.09748   -0.08517
  7 Cu   -0.00530   -0.32672   -0.06351
  8 Cu    0.03255    0.24571    0.49419
  9 Cu    0.10939   -0.14572    0.22071
 10 Cu   -0.01186    0.05812   -0.22618
 11 Cu    0.06622    0.10004   -0.07034
 12 Cu    0.04222   -0.42062    0.48851
 13 Cu   -0.01608   -0.01317    0.18515
 14 Cu   -0.02244   -0.00347    0.17368
 15 Cu   -0.02266   -0.00528   -0.27055
 16 Cu    0.05426   -0.02491    0.15018
 17 Cu   -0.13856    0.16627   -0.23351
 18 Cu   -0.00290    0.17535   -0.19382
 19 Cu    0.01525    0.15027   -0.15220
 20 Cu    0.12244    0.03645   -0.07102
 21 Cu   -0.22977   -0.11506    0.20241
 22 Cu   -0.02596    0.00336    0.14058
 23 Cu   -0.00400   -0.00101   -0.06582
 24 Cu    0.01465    0.04210   -0.22663
 25 Cu   -0.01063    0.03141   -0.27959
 26 Cu   -0.00262   -0.32576    0.08846
 27 Cu   -0.10769   -0.06579   -0.08986
 28 Cu   -0.03270   -0.13098   -0.20418
 29 Cu    0.10552   -0.34661   -0.07499
 30 Cu   -0.09832   -0.01633    0.00331
 31 Cu   -0.04934   -0.10433    0.07932
 32 Cu    0.00197   -0.00031    0.03093
 33 Cu    0.03859   -0.00944   -0.09297
 34 Cu    0.01774    0.01752   -0.05037
 35 Cu    0.01168    0.01185    0.09937
 36 Cu    0.08118   -0.06856   -0.34713
 37 Cu   -0.05542   -0.06468   -0.22648
 38 Cu    0.01168    0.20776   -0.14624
 39 Cu   -0.03604    0.19958   -0.02529
 40 Cu    0.02702    0.08538    0.31555
 41 Cu   -0.01701    0.29908    0.23136
 42 Cu   -0.00406    0.21906   -0.18739
 43 Cu    0.00978   -0.29031   -0.01054
 44 Cu   -0.04117    0.03342   -0.01800
 45 Cu   -0.00936   -0.01417   -0.05689
 46 Cu    0.01155    0.00835    0.09767
 47 Cu   -0.00767   -0.01596   -0.29670
 48 Cu    0.13461   -0.00311   -0.02877
 49 Cu   -0.10027    0.22695    0.16000
 50 Cu    0.02589    0.04949    0.03224
 51 Cu   -0.04492    0.10738    0.18780
 52 Cu   -0.02830   -0.00273    0.07898
 53 Cu    0.04711    0.00635   -0.07293
 54 Cl   -0.14132   -0.01961   -0.10762
 55 Cl    0.43755    0.28881   -0.02317
 56 Cl   -0.10933    0.50549   -1.10911
 57 Cl   -0.23222    0.01684   -0.02135
 58 Cl   -0.23577   -0.60977    0.15371
 59 Cl   -0.01171   -0.33101   -0.20385
 60 Cl    0.28999   -0.06766    0.51173
 61 Cl    0.09726   -0.58691   -0.67867
 62 Cl   -0.04952    0.45046    0.50758
 63 Cl   -0.13829   -0.08328    0.15529
 64 Cl   -0.17415    0.05482   -0.09623
 65 Cl    0.37546   -0.11868    0.04950
 66 Cl    0.11256    0.43906    0.45539
 67 Cl   -0.24394    0.06384    0.34874
 68 Cl    0.05263    0.18804    0.72346
 69 Cl    0.36006    0.28594   -0.07214
 70 Cl   -0.26351   -0.08352    0.22475
 71 Cl    0.09395   -0.17981   -0.11069

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.851802    1.784459    9.746804    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.548094    0.523313   11.650828    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.111121    0.525891   11.719211    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.856058    1.818730   13.642232    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.557701    0.526242   15.566360    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.201924    0.535999   15.564750    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.902072    1.881194   17.341138    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.548551    0.777469   19.171321    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.183188    0.401169   18.930016    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.596978    3.117536   11.760079    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.553315    3.132442   15.535366    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.564913    3.281115   19.106533    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.063858    1.792738    9.853737    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.814533    0.545369   11.720920    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120474    1.815296   13.614735    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.799395    0.530049   15.532487    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.042383    1.857017   17.355470    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.780031    0.482210   19.370127    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.455187    1.881919    9.828359    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.497149    4.409850    9.885127    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.157003    3.121904   11.738284    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.793973    3.144448   11.776038    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.483326    1.824689   13.605339    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.482337    4.463661   13.655614    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.197003    3.135804   15.506297    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805736    3.142692   15.486119    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.533348    1.928081   17.383816    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.539152    4.411536   17.414934    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.180875    3.158395   19.429537    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.808869    3.204093   19.381505    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.927166    4.418430    9.853783    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.852900    7.082210    9.815706    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.590177    5.774449   11.748824    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.164527    5.756648   11.750926    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.874841    4.443797   13.672821    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.877858    7.069892   13.646114    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.572248    5.749580   15.542707    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185493    5.757982   15.562625    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.899900    4.397522   17.371204    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.866801    7.083656   17.415657    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.556183    5.773485   19.202517    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.195245    5.584594   19.103030    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.113934    4.308234   10.081098    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.079850    7.298730    9.905300    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.796015    5.786791   11.774333    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119313    4.458779   13.640600    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107914    7.081554   13.625696    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.794455    5.761825   15.520976    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.051005    4.451737   17.376988    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.173587    7.000712   17.331257    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.816365    5.710051   19.271328    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.424243    7.019084    9.786431    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.476357    7.083348   13.643642    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.454652    7.035152   17.338952    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.787530    4.269833   22.607276    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.677767    3.525201    7.148875    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.892457    5.569174    7.028401    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.162632    2.317319   21.052924    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.811358    5.931922   21.620776    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.939163   -0.159186    6.740311    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.322897    5.688450    8.397264    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.693478    1.843491   24.336366    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.687175    7.783050   23.047021    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.719068    0.680960    7.176399    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.597551    5.987647    7.745719    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.802499    1.475647   20.878717    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.772281    3.909775   22.654071    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.002347    3.365146    7.552945    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.403516    0.811382    7.723291    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.222876    7.078699   20.761145    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.872237    5.602833   21.541972    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.143333    2.669808    7.875452    ( 0.0000,  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 21:53:37 -4735.385637  -1.88
iter:   2 21:54:26 -4779.798246  -1.54  -1.72
iter:   3 21:55:15 -4731.947181  -1.83  -1.30
iter:   4 21:56:04 -4729.913113  -2.79  -1.98
iter:   5 21:56:53 -4730.038230  -3.73  -2.42
iter:   6 21:57:42 -4730.060409c -4.93  -2.29
iter:   7 21:58:31 -4729.717589c -3.47  -2.28
iter:   8 21:59:20 -4729.799516c -4.17  -2.54
iter:   9 22:00:09 -4729.698638c -3.84  -2.45
iter:  10 22:00:58 -4729.615121c -4.41  -2.63
iter:  11 22:01:47 -4729.604594c -4.62  -2.91
iter:  12 22:02:36 -4729.605599c -4.85  -3.06
iter:  13 22:03:25 -4729.611561c -5.25  -3.04
iter:  14 22:04:14 -4729.606878c -5.54  -2.98
iter:  15 22:05:01 -4729.600551c -5.70  -3.06
iter:  16 22:05:50 -4729.598697c -5.67  -3.17
iter:  17 22:06:39 -4729.598671c -5.38  -3.30
iter:  18 22:07:29 -4729.599974c -5.54  -3.50
iter:  19 22:08:17 -4729.598882c -6.56  -3.41
iter:  20 22:09:06 -4729.598059c -6.60  -3.51
iter:  21 22:09:55 -4729.598788c -6.60  -3.69
iter:  22 22:10:44 -4729.599079c -6.19  -3.69
iter:  23 22:11:32 -4729.599020c -6.67  -3.82
iter:  24 22:12:22 -4729.598825c -6.70  -3.97
iter:  25 22:13:11 -4729.598894c -6.97  -4.25c
iter:  26 22:13:59 -4729.598905c -7.56c -4.38c

Converged after 26 iterations.

Dipole moment: (-4.313104, -11.629538, -0.266060) |e|*Ang

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

Kinetic:       +559.900769
Potential:     -576.397311
External:        +0.000000
XC:            -4711.934596
Entropy (-ST):   -0.928667
Local:           -0.703434
--------------------------
Free energy:   -4730.063239
Extrapolated:  -4729.598905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.11898    1.62859
  0   359      0.20715    1.28969
  0   360      0.25611    1.05336
  0   361      0.33628    0.66589

  1   358      0.06465    1.76606
  1   359      0.18864    1.37200
  1   360      0.20982    1.27740
  1   361      0.34534    0.62626


Fermi level: 0.26679

No gap

Forces in eV/Ang:
  0 Cu   -0.06551   -0.04539   -0.09939
  1 Cu    0.04254   -0.09271    0.08089
  2 Cu    0.03391    0.09618    0.03354
  3 Cu    0.04913   -0.01798    0.09948
  4 Cu   -0.01164    0.02282   -0.23978
  5 Cu   -0.00532   -0.05052   -0.17053
  6 Cu   -0.10102   -0.08849   -0.06166
  7 Cu   -0.01181   -0.30363   -0.08130
  8 Cu    0.03423    0.24723    0.54498
  9 Cu    0.07882   -0.13310    0.16665
 10 Cu   -0.00571    0.06565   -0.19220
 11 Cu    0.06067    0.00797    0.00911
 12 Cu    0.04157   -0.32341    0.46961
 13 Cu   -0.05433   -0.02402    0.18865
 14 Cu   -0.02005   -0.00960    0.12144
 15 Cu   -0.01660   -0.00713   -0.23696
 16 Cu    0.10452   -0.00851    0.14040
 17 Cu   -0.14094    0.16852   -0.24295
 18 Cu    0.00208    0.18611   -0.06364
 19 Cu    0.01588    0.15618   -0.08729
 20 Cu    0.12708    0.02717   -0.10188
 21 Cu   -0.21107   -0.10832    0.14557
 22 Cu   -0.03118   -0.00732    0.10293
 23 Cu   -0.00825    0.00228   -0.06660
 24 Cu    0.01562    0.03553   -0.20088
 25 Cu   -0.01615    0.03237   -0.22564
 26 Cu   -0.04301   -0.33844    0.06516
 27 Cu   -0.13257   -0.01397   -0.05634
 28 Cu   -0.01059   -0.16583   -0.22216
 29 Cu    0.12084   -0.34032   -0.12876
 30 Cu   -0.10184   -0.04601    0.00330
 31 Cu   -0.05567   -0.13191    0.12418
 32 Cu   -0.00951   -0.01527    0.02419
 33 Cu    0.03733   -0.01645   -0.12136
 34 Cu    0.01381    0.01364   -0.06976
 35 Cu    0.01776    0.01283    0.05598
 36 Cu    0.06358   -0.04966   -0.28623
 37 Cu   -0.05150   -0.05818   -0.20877
 38 Cu    0.01520    0.24391   -0.12668
 39 Cu   -0.02623    0.14299   -0.03266
 40 Cu    0.02279    0.05875    0.33044
 41 Cu   -0.02414    0.28303    0.19919
 42 Cu   -0.02835    0.07807   -0.05489
 43 Cu   -0.01611   -0.20675    0.07305
 44 Cu   -0.03449    0.01619   -0.04242
 45 Cu   -0.00218   -0.01079   -0.08546
 46 Cu    0.00463    0.01223    0.04953
 47 Cu    0.00156   -0.01761   -0.24009
 48 Cu    0.14996    0.01971   -0.03495
 49 Cu   -0.13390    0.19931    0.17310
 50 Cu    0.03309    0.07516    0.04337
 51 Cu   -0.05181    0.11738    0.23743
 52 Cu   -0.02377    0.00418    0.05232
 53 Cu    0.08109    0.01541   -0.03609
 54 Cl   -0.13602   -0.04264   -0.13181
 55 Cl    0.42214    0.33383    0.01038
 56 Cl   -0.18390    0.51534   -1.04679
 57 Cl   -0.26824    0.10120   -0.06273
 58 Cl   -0.24120   -0.66741    0.21938
 59 Cl   -0.11403   -0.02360   -0.34923
 60 Cl    0.42682   -0.02858    0.26262
 61 Cl    0.13327   -0.66801   -0.84702
 62 Cl   -0.10266    0.57296    0.54872
 63 Cl   -0.14229   -0.14943    0.20302
 64 Cl   -0.17189    0.12936   -0.18295
 65 Cl    0.32866   -0.09827   -0.01809
 66 Cl    0.12355    0.45352    0.41776
 67 Cl   -0.16468   -0.20962    0.50137
 68 Cl    0.10073    0.13160    0.76378
 69 Cl    0.44375    0.24826   -0.02969
 70 Cl   -0.27395   -0.07229    0.16317
 71 Cl    0.10771   -0.22810   -0.07864

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.850037    1.781623    9.713216    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.547912    0.521285   11.640039    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.103841    0.531331   11.714179    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.856171    1.818753   13.645509    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.555868    0.526779   15.556738    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.203950    0.534834   15.558617    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.903330    1.881648   17.329889    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.548323    0.790133   19.161173    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.175838    0.396460   18.919711    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.604501    3.110615   11.764273    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.550607    3.132706   15.526989    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.572526    3.302764   19.096228    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.062764    1.768706    9.853399    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.816598    0.547729   11.719114    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.119901    1.814699   13.618358    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.796927    0.529743   15.522720    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.032116    1.859540   17.351373    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.773034    0.484256   19.384187    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.453235    1.894209    9.790196    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.496639    4.413779    9.852111    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.158499    3.123926   11.726653    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.784402    3.141650   11.776634    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.480559    1.826195   13.606203    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.481180    4.464868   13.646790    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.198009    3.136811   15.498110    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805240    3.142757   15.471517    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.537566    1.926181   17.384818    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.543344    4.397106   17.410884    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.176108    3.150496   19.442033    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.813075    3.192055   19.402900    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.927248    4.416039    9.829102    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.850704    7.078906    9.795978    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.593714    5.775943   11.743763    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.163739    5.756351   11.741877    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876605    4.444169   13.667815    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.877645    7.069125   13.647707    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574049    5.745854   15.528522    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183067    5.754772   15.557636    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.901103    4.399178   17.363711    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.862811    7.096991   17.417068    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.557096    5.789853   19.219891    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.195334    5.579557   19.102537    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.110858    4.294894   10.083888    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.078389    7.308922    9.899580    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.792958    5.792839   11.769385    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117853    4.458095   13.633346    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108025    7.081678   13.625884    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.793754    5.760576   15.507000    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.047850    4.451745   17.373620    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.180264    7.000438   17.326397    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.815993    5.694449   19.272179    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.418392    7.020534    9.768109    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.473163    7.082590   13.642618    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.448912    7.027090   17.327093    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.752941    4.267700   22.678369    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.701372    3.565375    7.104484    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.883362    5.570956    6.905512    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.119378    2.324693   21.039612    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.788531    5.850681   21.656821    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.933954   -0.218715    6.663636    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.349361    5.679903    8.434541    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.684938    1.835226   24.536013    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.698992    7.792125   23.171084    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.711421    0.691460    7.140859    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.595392    6.005641    7.730269    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.873948    1.461723   20.881836    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.775124    3.913690   22.756573    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.005506    3.399774    7.544404    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.406678    0.844475    7.749915    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.241122    7.091440   20.749104    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.889346    5.656716   21.587259    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.149232    2.638800    7.875054    ( 0.0000,  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 22:15:17 -4736.594646  -1.87
iter:   2 22:16:06 -4785.863294  -1.46  -1.69
iter:   3 22:16:54 -4732.970699  -1.75  -1.28
iter:   4 22:17:43 -4730.172657  -2.70  -1.94
iter:   5 22:18:31 -4730.331182  -3.59  -2.42
iter:   6 22:19:19 -4730.349794c -4.80  -2.28
iter:   7 22:20:07 -4729.947242  -3.70  -2.27
iter:   8 22:20:56 -4730.048369  -3.91  -2.67
iter:   9 22:21:44 -4729.931714c -4.03  -2.48
iter:  10 22:22:32 -4729.918419c -4.39  -2.74
iter:  11 22:23:20 -4729.913946c -4.87  -2.77
iter:  12 22:24:09 -4729.879645c -4.67  -2.80
iter:  13 22:24:58 -4729.880129c -4.95  -3.18
iter:  14 22:25:46 -4729.883175c -5.19  -3.25
iter:  15 22:26:35 -4729.878809c -6.16  -3.22
iter:  16 22:27:23 -4729.878521c -5.95  -3.51
iter:  17 22:28:11 -4729.878641c -5.79  -3.59
iter:  18 22:29:00 -4729.877680c -6.31  -3.67
iter:  19 22:29:48 -4729.877694c -6.65  -3.97
iter:  20 22:30:36 -4729.877598c -7.54c -4.01c

Converged after 20 iterations.

Dipole moment: (-3.540156, -9.177167, -0.329442) |e|*Ang

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

Kinetic:       +557.124635
Potential:     -574.490006
External:        +0.000000
XC:            -4711.373614
Entropy (-ST):   -0.910637
Local:           -0.683294
--------------------------
Free energy:   -4730.332916
Extrapolated:  -4729.877598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.07874    1.63449
  0   359      0.13872    1.42106
  0   360      0.20452    1.11943
  0   361      0.29275    0.68944

  1   358      0.02093    1.77706
  1   359      0.10939    1.53393
  1   360      0.16801    1.29362
  1   361      0.31563    0.59002


Fermi level: 0.22852

No gap

Forces in eV/Ang:
  0 Cu   -0.08299   -0.05114   -0.07138
  1 Cu    0.05398   -0.10465    0.09474
  2 Cu    0.06331    0.10817    0.00419
  3 Cu    0.05380   -0.02532    0.06433
  4 Cu   -0.01211    0.01926   -0.19838
  5 Cu   -0.01487   -0.05480   -0.14010
  6 Cu   -0.10451   -0.08128   -0.03904
  7 Cu   -0.01572   -0.27945   -0.09823
  8 Cu    0.04097    0.24960    0.58440
  9 Cu    0.05059   -0.11784    0.10648
 10 Cu    0.00005    0.07301   -0.15574
 11 Cu    0.04900   -0.08955    0.09186
 12 Cu    0.04090   -0.21795    0.45615
 13 Cu   -0.09395   -0.03763    0.19214
 14 Cu   -0.01609   -0.01590    0.06782
 15 Cu   -0.01041   -0.00957   -0.19876
 16 Cu    0.15659    0.00939    0.12987
 17 Cu   -0.13805    0.16231   -0.26089
 18 Cu    0.01232    0.24021    0.15735
 19 Cu    0.01569    0.16117   -0.01537
 20 Cu    0.12917    0.01769   -0.13767
 21 Cu   -0.19142   -0.10339    0.08309
 22 Cu   -0.03766   -0.02071    0.06198
 23 Cu   -0.01359    0.00713   -0.06720
 24 Cu    0.01680    0.02865   -0.17424
 25 Cu   -0.02169    0.03370   -0.16658
 26 Cu   -0.08635   -0.35286    0.04208
 27 Cu   -0.15790    0.03815   -0.02314
 28 Cu    0.01399   -0.20071   -0.23348
 29 Cu    0.13725   -0.32628   -0.17861
 30 Cu   -0.10133   -0.06663    0.01462
 31 Cu   -0.05697   -0.16052    0.18588
 32 Cu   -0.02175   -0.03046    0.01767
 33 Cu    0.03457   -0.02365   -0.15256
 34 Cu    0.00979    0.01009   -0.09204
 35 Cu    0.02412    0.01452    0.01060
 36 Cu    0.04546   -0.03243   -0.22011
 37 Cu   -0.04846   -0.05197   -0.19017
 38 Cu    0.02255    0.27980   -0.11713
 39 Cu   -0.01563    0.09089   -0.03947
 40 Cu    0.01433    0.03335    0.33684
 41 Cu   -0.02655    0.26846    0.17366
 42 Cu   -0.06408   -0.08354    0.10296
 43 Cu   -0.05147   -0.12030    0.17081
 44 Cu   -0.02531    0.00263   -0.07166
 45 Cu    0.00620   -0.00827   -0.11574
 46 Cu   -0.00189    0.01668   -0.00116
 47 Cu    0.01104   -0.01771   -0.18036
 48 Cu    0.16315    0.04024   -0.04451
 49 Cu   -0.16664    0.17287    0.18808
 50 Cu    0.04256    0.09176    0.03394
 51 Cu   -0.05589    0.12811    0.30143
 52 Cu   -0.01996    0.01189    0.02519
 53 Cu    0.11348    0.02186   -0.00154
 54 Cl   -0.13404   -0.04713   -0.17511
 55 Cl    0.42220    0.38778    0.03097
 56 Cl   -0.23292    0.24053   -0.96008
 57 Cl   -0.28159    0.19817   -0.11928
 58 Cl   -0.26601   -0.59916    0.24527
 59 Cl   -0.24036    0.57713   -0.54077
 60 Cl    0.55791    0.03778   -0.09308
 61 Cl    0.18503   -0.82922   -1.06528
 62 Cl   -0.14608    0.63184    0.62331
 63 Cl   -0.13174   -0.19376    0.26291
 64 Cl   -0.18709    0.21244   -0.33103
 65 Cl    0.21746   -0.06745   -0.08079
 66 Cl    0.12340    0.43570    0.42364
 67 Cl   -0.06782   -0.58034    0.64446
 68 Cl    0.13559   -0.04445    0.64048
 69 Cl    0.53762    0.19492    0.00204
 70 Cl   -0.30109   -0.09253    0.11165
 71 Cl    0.10966   -0.24271   -0.02309

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.844917    1.777182    9.667044    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.551276    0.514067   11.639911    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.098268    0.545413   11.715037    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.860210    1.818933   13.657437    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.553126    0.528094   15.531227    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.205973    0.530499   15.540759    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.902832    1.879396   17.305849    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.548262    0.797574   19.135319    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.163682    0.399989   18.927110    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.616616    3.096642   11.782401    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.547635    3.136266   15.506890    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.589145    3.331402   19.083505    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.064538    1.725416    9.874852    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.814894    0.548849   11.732988    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.118284    1.814214   13.632548    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.792727    0.528541   15.499695    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.023356    1.864985   17.340210    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.757791    0.494897   19.391431    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.453055    1.922962    9.741467    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.496224    4.427948    9.798745    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.167098    3.128633   11.709810    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.762814    3.133696   11.784203    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.474332    1.828646   13.616122    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.479235    4.466805   13.631079    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.199880    3.139599   15.479684    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803025    3.143668   15.444080    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.538005    1.907998   17.380517    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.542430    4.376165   17.399761    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.169714    3.124522   19.449715    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.825551    3.156377   19.422058    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.922247    4.409213    9.794987    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.846742    7.065697    9.781064    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.598326    5.776418   11.745898    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.164591    5.755003   11.730178    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881475    4.445253   13.656275    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.878639    7.067794   13.653625    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577190    5.740029   15.496526    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.178054    5.747820   15.539863    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.904462    4.415499   17.344943    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.856372    7.121299   17.412055    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.559710    5.824415   19.252278    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.194426    5.583220   19.107531    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.100626    4.258451   10.107950    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.073937    7.319917    9.912267    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.787438    5.802795   11.766047    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114638    4.455835   13.619044    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108104    7.081405   13.630316    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.794011    5.757386   15.477655    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.051096    4.455892   17.360432    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.184933    7.005118   17.319413    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.816341    5.667020   19.260833    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.409238    7.030939    9.760558    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.468162    7.080629   13.644562    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.444392    7.013611   17.304276    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.702641    4.275687   22.736416    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.745889    3.633180    7.066672    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.854902    5.575725    6.707605    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.048244    2.324941   21.015397    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.736612    5.745571   21.716566    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.912681   -0.249005    6.555919    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.414153    5.666876    8.461588    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.682415    1.807163   24.717811    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.710576    7.779328   23.320636    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.696099    0.690576    7.127355    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.579998    6.039692    7.700793    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.978603    1.453378   20.901504    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.784392    3.963485   22.875295    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.010943    3.414071    7.583647    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.418986    0.880944    7.827635    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.294713    7.120929   20.757603    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.897436    5.702912   21.660692    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.162251    2.591641    7.887180    ( 0.0000,  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 22:31:54 -4748.499232  -1.43
iter:   2 22:32:42 -4845.388331  -0.87  -1.52
iter:   3 22:33:30 -4737.742463  -1.28  -1.12
iter:   4 22:34:19 -4731.802237  -2.38  -1.76
iter:   5 22:35:07 -4731.359452  -3.07  -2.20
iter:   6 22:35:56 -4731.275355  -3.87  -2.20
iter:   7 22:36:44 -4730.844642  -2.88  -2.22
iter:   8 22:37:33 -4730.833540  -3.81  -2.33
iter:   9 22:38:22 -4730.576612c -3.47  -2.35
iter:  10 22:39:11 -4730.565136c -4.06  -2.73
iter:  11 22:40:00 -4730.554766c -4.48  -2.80
iter:  12 22:40:48 -4730.591002c -4.30  -2.94
iter:  13 22:41:37 -4730.550502c -4.77  -2.73
iter:  14 22:42:25 -4730.557171c -4.51  -3.06
iter:  15 22:43:14 -4730.548890c -4.62  -2.98
iter:  16 22:44:03 -4730.544328c -5.56  -3.15
iter:  17 22:44:52 -4730.542747c -5.75  -3.39
iter:  18 22:45:41 -4730.542001c -5.43  -3.59
iter:  19 22:46:30 -4730.541989c -6.46  -3.75
iter:  20 22:47:19 -4730.542200c -6.36  -3.84
iter:  21 22:48:07 -4730.542181c -6.85  -4.00c
iter:  22 22:48:56 -4730.542176c -7.68c -4.07c

Converged after 22 iterations.

Dipole moment: (-1.277522, -6.285113, -0.380947) |e|*Ang

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

Kinetic:       +551.503732
Potential:     -570.020956
External:        +0.000000
XC:            -4710.869097
Entropy (-ST):   -0.866639
Local:           -0.722536
--------------------------
Free energy:   -4730.975495
Extrapolated:  -4730.542176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.02910    1.68366
  0   359      0.05951    1.59406
  0   360      0.17258    1.11800
  0   361      0.24760    0.74893

  1   358     -0.01340    1.78121
  1   359      0.04380    1.64253
  1   360      0.14002    1.27416
  1   361      0.28533    0.58207


Fermi level: 0.19629

No gap

Forces in eV/Ang:
  0 Cu   -0.08676   -0.04461   -0.04284
  1 Cu    0.05776   -0.11511    0.11357
  2 Cu    0.06950    0.11576   -0.01164
  3 Cu    0.05083   -0.03188   -0.01225
  4 Cu   -0.00968    0.00251   -0.08464
  5 Cu   -0.03310   -0.06026   -0.07191
  6 Cu   -0.09061   -0.04574    0.00079
  7 Cu   -0.04354   -0.28676   -0.05430
  8 Cu    0.02034    0.15943    0.52335
  9 Cu    0.03874   -0.10833    0.02990
 10 Cu    0.01501    0.08390   -0.07946
 11 Cu    0.03534   -0.16964    0.15512
 12 Cu    0.02618   -0.05711    0.33572
 13 Cu   -0.10776   -0.06401    0.19738
 14 Cu   -0.00979   -0.02052   -0.05130
 15 Cu    0.00251   -0.01192   -0.10394
 16 Cu    0.19526    0.04226    0.08215
 17 Cu   -0.09406    0.13611   -0.27625
 18 Cu    0.02847    0.45049    0.74247
 19 Cu    0.01252    0.16516    0.05859
 20 Cu    0.08716    0.01915   -0.16366
 21 Cu   -0.15926   -0.10575    0.04028
 22 Cu   -0.03939   -0.03441   -0.02053
 23 Cu   -0.01904    0.01542   -0.05879
 24 Cu    0.01189    0.01595   -0.10195
 25 Cu   -0.02991    0.03632   -0.03627
 26 Cu   -0.12059   -0.31392   -0.00419
 27 Cu   -0.15715    0.07622    0.03573
 28 Cu    0.06314   -0.15124   -0.28843
 29 Cu    0.14467   -0.23494   -0.22829
 30 Cu   -0.09643   -0.05417    0.03639
 31 Cu   -0.07150   -0.20546    0.22267
 32 Cu   -0.04390   -0.05546   -0.00626
 33 Cu    0.02575   -0.03893   -0.18118
 34 Cu    0.00139   -0.00116   -0.11933
 35 Cu    0.03000    0.00959   -0.07554
 36 Cu   -0.00021    0.01329   -0.09255
 37 Cu   -0.02233   -0.01963   -0.14275
 38 Cu    0.01431    0.25625   -0.04679
 39 Cu   -0.00408   -0.00855   -0.03953
 40 Cu    0.00858   -0.04601    0.30151
 41 Cu   -0.03348    0.24768    0.17553
 42 Cu   -0.06858    0.04531   -0.07499
 43 Cu   -0.06884   -0.17611    0.11682
 44 Cu   -0.01360   -0.01854   -0.11240
 45 Cu    0.01550   -0.00414   -0.15135
 46 Cu   -0.01867    0.01381   -0.09116
 47 Cu    0.02053   -0.02325   -0.06685
 48 Cu    0.15460    0.04970   -0.04581
 49 Cu   -0.20512    0.12951    0.20105
 50 Cu    0.05344    0.10617   -0.01114
 51 Cu   -0.04552    0.09931    0.29891
 52 Cu   -0.00330    0.01935   -0.03216
 53 Cu    0.16762    0.07101    0.07310
 54 Cl   -0.11028   -0.08900   -0.15651
 55 Cl    0.38696    0.45862    0.08310
 56 Cl   -0.22830    0.16345   -0.90672
 57 Cl   -0.35994    0.31839   -0.15425
 58 Cl   -0.19108   -0.36399    0.23389
 59 Cl   -0.40327    0.64577   -0.64899
 60 Cl    0.55753    0.01572    0.01861
 61 Cl    0.20922   -0.94825   -1.04629
 62 Cl   -0.19797    0.91203    0.70426
 63 Cl   -0.00658   -0.19809    0.38050
 64 Cl   -0.13434    0.29820   -0.40345
 65 Cl    0.14112   -0.00927   -0.12229
 66 Cl    0.14312    0.14852    0.35927
 67 Cl    0.08360   -0.64319    0.80664
 68 Cl    0.12774   -0.34718    0.20067
 69 Cl    0.53252    0.07323   -0.07935
 70 Cl   -0.28499   -0.07179   -0.05959
 71 Cl    0.05299   -0.29769    0.07604

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.839798    1.772741    9.620871    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.554639    0.506850   11.639783    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.092695    0.559495   11.715896    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.864248    1.819114   13.669365    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.550384    0.529410   15.505717    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.207995    0.526163   15.522900    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.902333    1.877144   17.281809    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.548201    0.805015   19.109465    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.151526    0.403519   18.934508    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.628732    3.082669   11.800529    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.544662    3.139825   15.486791    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.605764    3.360039   19.070783    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.066312    1.682126    9.896305    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.813189    0.549970   11.746861    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116668    1.813730   13.646737    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.788527    0.527340   15.476670    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.014597    1.870430   17.329046    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.742548    0.505539   19.398674    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.452874    1.951716    9.692737    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.495809    4.442116    9.745380    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.175697    3.133340   11.692968    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.741227    3.125743   11.791771    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.468106    1.831097   13.626041    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.477290    4.468742   13.615369    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201750    3.142387   15.461257    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.800809    3.144580   15.416642    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.538445    1.889815   17.376216    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.541515    4.355225   17.388639    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.163320    3.098547   19.457397    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.838026    3.120699   19.441215    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.917245    4.402386    9.760872    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.842780    7.052489    9.766151    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.602938    5.776893   11.748033    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.165444    5.753655   11.718480    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886346    4.446337   13.644735    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.879634    7.066463   13.659543    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580330    5.734203   15.464530    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.173042    5.740869   15.522090    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.907822    4.431819   17.326174    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.849934    7.145608   17.407043    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.562324    5.858978   19.284666    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.193519    5.586883   19.112524    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.090394    4.222008   10.132012    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.069485    7.330912    9.924954    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.781918    5.812752   11.762709    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.111423    4.453575   13.604742    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108183    7.081132   13.634747    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.794268    5.754195   15.448311    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.054342    4.460038   17.347245    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.189602    7.009798   17.312429    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.816688    5.639591   19.249486    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.400084    7.041344    9.753008    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.463162    7.078668   13.646507    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.439872    7.000132   17.281458    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.652341    4.283673   22.794463    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.790406    3.700986    7.028860    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.826443    5.580495    6.509697    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.022891    2.325190   20.991181    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.684693    5.640462   21.776310    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.891408   -0.279296    6.448202    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.478946    5.653848    8.488635    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.679891    1.779101   24.899609    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.722159    7.766532   23.470188    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.680776    0.689692    7.113850    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.564604    6.073743    7.671318    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.083259    1.445033   20.921172    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.793661    4.013279   22.994018    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.016379    3.428368    7.622891    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.431294    0.917413    7.905355    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.348304    7.150417   20.766102    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.905526    5.749107   21.734125    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.175271    2.544483    7.899307    ( 0.0000,  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 22:50:23 -4750.962437  -1.41
iter:   2 22:51:17 -4862.022775  -0.65  -1.49
iter:   3 22:52:05 -4742.152485  -1.10  -1.10
iter:   4 22:52:53 -4733.076963  -2.28  -1.69
iter:   5 22:53:42 -4731.938520  -2.91  -2.09
iter:   6 22:54:30 -4731.809752  -3.47  -2.21
iter:   7 22:55:19 -4731.194423  -2.90  -2.21
iter:   8 22:56:07 -4731.048908  -3.52  -2.43
iter:   9 22:56:56 -4731.240564c -3.49  -2.51
iter:  10 22:57:44 -4731.012147c -3.60  -2.38
iter:  11 22:58:32 -4731.053726c -3.62  -2.59
iter:  12 22:59:20 -4730.962593c -3.95  -2.56
iter:  13 23:00:09 -4730.965147c -4.41  -2.80
iter:  14 23:00:59 -4730.948210c -4.73  -2.81
iter:  15 23:01:48 -4730.940321c -4.79  -3.01
iter:  16 23:02:36 -4730.939983c -4.72  -3.15
iter:  17 23:03:25 -4730.937385c -5.75  -3.14
iter:  18 23:04:14 -4730.935048c -5.28  -3.23
iter:  19 23:05:02 -4730.934726c -5.78  -3.56
iter:  20 23:05:51 -4730.934850c -5.90  -3.70
iter:  21 23:06:39 -4730.934638c -6.04  -3.82
iter:  22 23:07:28 -4730.934895c -6.51  -3.94
iter:  23 23:08:17 -4730.935018c -6.46  -3.94
iter:  24 23:09:07 -4730.934604c -6.86  -4.00
iter:  25 23:09:57 -4730.934742c -7.07  -4.14c
iter:  26 23:10:45 -4730.934583c -7.04  -4.23c
iter:  27 23:11:33 -4730.934555c -7.24  -4.25c
iter:  28 23:12:21 -4730.934586c -8.11c -4.31c

Converged after 28 iterations.

Dipole moment: (0.969665, -3.758946, -0.449250) |e|*Ang

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

Kinetic:       +552.281572
Potential:     -570.900735
External:        +0.000000
XC:            -4711.161974
Entropy (-ST):   -0.830556
Local:           -0.738171
--------------------------
Free energy:   -4731.349864
Extrapolated:  -4730.934586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.02860    1.76222
  0   359      0.02720    1.61842
  0   360      0.14978    1.10913
  0   361      0.18021    0.95745

  1   358     -0.03143    1.76807
  1   359      0.01755    1.64734
  1   360      0.12336    1.23708
  1   361      0.24178    0.66325


Fermi level: 0.17169

No gap

Forces in eV/Ang:
  0 Cu   -0.10186   -0.01106   -0.02564
  1 Cu    0.06717   -0.13010    0.14913
  2 Cu    0.07698    0.11015   -0.01774
  3 Cu    0.04724   -0.04239   -0.10955
  4 Cu   -0.00256   -0.01685    0.04445
  5 Cu   -0.05395   -0.07056    0.00509
  6 Cu   -0.07619   -0.01227    0.05610
  7 Cu   -0.04928   -0.29321    0.01698
  8 Cu   -0.00617    0.06989    0.46784
  9 Cu    0.02151   -0.09333   -0.04720
 10 Cu    0.02983    0.09894    0.00772
 11 Cu    0.01634   -0.24544    0.22982
 12 Cu    0.00434    0.13714    0.21993
 13 Cu   -0.12512   -0.09786    0.21440
 14 Cu    0.00121   -0.02606   -0.19895
 15 Cu    0.01450   -0.01602    0.00129
 16 Cu    0.23408    0.08534    0.03980
 17 Cu   -0.01988    0.07770   -0.32383
 18 Cu    0.05807    0.98133    1.85925
 19 Cu    0.02664    0.17579    0.13585
 20 Cu    0.03275    0.02451   -0.16789
 21 Cu   -0.11228   -0.11129    0.00319
 22 Cu   -0.04466   -0.05258   -0.13007
 23 Cu   -0.02850    0.02402   -0.05748
 24 Cu    0.00518    0.00857   -0.01679
 25 Cu   -0.03618    0.04921    0.10932
 26 Cu   -0.15969   -0.27385   -0.03361
 27 Cu   -0.14770    0.12706    0.09144
 28 Cu    0.10592   -0.10477   -0.33191
 29 Cu    0.14334   -0.10978   -0.26762
 30 Cu   -0.10602   -0.01566    0.14395
 31 Cu   -0.09877   -0.26622    0.27515
 32 Cu   -0.07541   -0.07964   -0.03067
 33 Cu    0.01964   -0.05123   -0.19689
 34 Cu   -0.00682   -0.01418   -0.16025
 35 Cu    0.03516    0.00521   -0.17753
 36 Cu   -0.05272    0.05138    0.04709
 37 Cu    0.01101    0.01299   -0.09063
 38 Cu    0.00548    0.23092    0.01767
 39 Cu    0.01172   -0.11561   -0.03031
 40 Cu    0.00648   -0.13810    0.24722
 41 Cu   -0.03316    0.23060    0.17339
 42 Cu   -0.05781    0.16749   -0.23207
 43 Cu   -0.08284   -0.24894    0.09463
 44 Cu    0.00656   -0.03661   -0.15434
 45 Cu    0.02870   -0.00025   -0.20088
 46 Cu   -0.03542    0.01315   -0.20339
 47 Cu    0.03063   -0.03042    0.06386
 48 Cu    0.13772    0.05863   -0.04829
 49 Cu   -0.24412    0.07830    0.21810
 50 Cu    0.05593    0.13092   -0.07828
 51 Cu   -0.01355    0.08021    0.31825
 52 Cu    0.01514    0.03088   -0.10059
 53 Cu    0.21199    0.10782    0.15377
 54 Cl   -0.12998   -0.11370   -0.15861
 55 Cl    0.34981    0.49274    0.06975
 56 Cl   -0.19702   -0.09275   -0.93776
 57 Cl   -0.34566    0.41934   -0.16444
 58 Cl   -0.17960    0.28466   -0.06348
 59 Cl   -0.53609    0.86596   -0.68654
 60 Cl    0.53464    0.04493   -0.00101
 61 Cl    0.23042   -1.12283   -1.02204
 62 Cl   -0.22695    1.11465    0.78787
 63 Cl    0.15062   -0.23199    0.42961
 64 Cl   -0.07911    0.34200   -0.55636
 65 Cl   -0.03294    0.07153   -0.12142
 66 Cl    0.18360   -0.48060    0.61400
 67 Cl    0.22107   -0.65303    0.89240
 68 Cl    0.07808   -1.02935   -0.89311
 69 Cl    0.56920   -0.02899   -0.15496
 70 Cl   -0.25184   -0.08743   -0.18493
 71 Cl   -0.02947   -0.27923    0.13542

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.832911    1.768005    9.579561    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.557596    0.497088   11.639646    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.087451    0.567783   11.715785    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.867416    1.816808   13.675068    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.547439    0.530785   15.484138    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.208884    0.522192   15.506662    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.898086    1.874088   17.263488    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.545530    0.806282   19.094802    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.143417    0.403720   18.939500    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.638020    3.069065   11.812488    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.542085    3.144525   15.468579    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.616917    3.373527   19.068341    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.064781    1.655557    9.911102    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.810500    0.544957   11.762904    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116039    1.812127   13.653384    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.785737    0.526955   15.456277    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.012523    1.874341   17.323817    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.731302    0.513197   19.400047    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.453001    2.004497    9.712409    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.496545    4.457223    9.709145    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.179562    3.137088   11.680920    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.724806    3.117760   11.803358    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.462027    1.830408   13.630127    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.474862    4.471210   13.600905    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.203429    3.144042   15.444185    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.799048    3.146611   15.396438    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.538295    1.868835   17.370551    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.539423    4.342787   17.378339    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.161763    3.080027   19.456439    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.849410    3.094128   19.452503    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.912940    4.397838    9.735595    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.835885    7.035062    9.755060    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.603479    5.775597   11.747982    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.165455    5.752409   11.706929    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.889111    4.447167   13.630408    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.881129    7.065588   13.659658    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580838    5.732096   15.437560    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.169727    5.737406   15.503326    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.909519    4.446929   17.306968    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.843414    7.164117   17.400437    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.564762    5.875250   19.318528    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.191435    5.592222   19.118625    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.081489    4.204028   10.136557    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.063203    7.336282    9.927166    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.778888    5.820670   11.757818    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.109945    4.452372   13.588843    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107580    7.080732   13.634648    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795383    5.752209   15.424046    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.058388    4.464615   17.334382    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.188433    7.016229   17.312388    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.817732    5.625202   19.245134    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.390492    7.044833    9.746785    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.459053    7.077744   13.645494    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.442378    6.997411   17.266067    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.604883    4.278395   22.871821    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.838037    3.770568    6.975484    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.803437    5.577859    6.311539    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.088739    2.348718   20.973843    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.643285    5.540212   21.835634    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.862034   -0.297893    6.316634    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.543044    5.646643    8.513437    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.681342    1.744260   25.096545    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.727306    7.788673   23.646588    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.672331    0.688343    7.086699    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.555293    6.111572    7.621475    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.167849    1.431008   20.941784    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.804843    4.020357   23.139939    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.027881    3.433871    7.652450    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.440703    0.924392    7.917450    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.401820    7.166920   20.764278    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.911516    5.815048   21.796048    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.184551    2.495009    7.898058    ( 0.0000,  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 23:13:38 -4741.754852  -1.54
iter:   2 23:14:26 -4787.867441  -1.37  -1.63
iter:   3 23:15:14 -4734.168637  -1.87  -1.27
iter:   4 23:16:02 -4731.805224  -2.67  -1.97
iter:   5 23:16:51 -4731.831344  -3.68  -2.36
iter:   6 23:17:39 -4731.724411c -4.49  -2.37
iter:   7 23:18:28 -4731.766312c -3.29  -2.43
iter:   8 23:19:17 -4731.696203c -4.32  -2.39
iter:   9 23:20:06 -4731.535818c -3.85  -2.45
iter:  10 23:20:55 -4731.622430c -4.14  -2.79
iter:  11 23:21:44 -4731.529156c -4.74  -2.62
iter:  12 23:22:33 -4731.513115c -4.71  -2.88
iter:  13 23:23:22 -4731.531343c -4.42  -3.04
iter:  14 23:24:13 -4731.517857c -5.08  -3.04
iter:  15 23:25:02 -4731.510597c -5.16  -3.17
iter:  16 23:25:51 -4731.510541c -5.51  -3.21
iter:  17 23:26:39 -4731.509201c -5.69  -3.52
iter:  18 23:27:28 -4731.509151c -6.08  -3.57
iter:  19 23:28:17 -4731.509630c -6.40  -3.66
iter:  20 23:29:05 -4731.508514c -6.52  -3.67
iter:  21 23:29:54 -4731.508573c -6.56  -3.70
iter:  22 23:30:42 -4731.508341c -6.46  -3.76
iter:  23 23:31:31 -4731.508391c -7.08  -3.76
iter:  24 23:32:19 -4731.509186c -6.31  -3.85
iter:  25 23:33:08 -4731.508897c -7.50c -4.15c

Converged after 25 iterations.

Dipole moment: (1.208312, -5.090364, -0.446176) |e|*Ang

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

Kinetic:       +547.175644
Potential:     -567.202928
External:        +0.000000
XC:            -4710.330810
Entropy (-ST):   -0.804328
Local:           -0.748638
--------------------------
Free energy:   -4731.911060
Extrapolated:  -4731.508897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.03641    1.75032
  0   359      0.01476    1.61556
  0   360      0.11183    1.22837
  0   361      0.16116    0.98582

  1   358     -0.03746    1.75261
  1   359      0.00976    1.63085
  1   360      0.11135    1.23065
  1   361      0.20380    0.77647


Fermi level: 0.15833

No gap

Forces in eV/Ang:
  0 Cu   -0.08397    0.02261   -0.03645
  1 Cu    0.05713   -0.12276    0.14663
  2 Cu    0.08706    0.10293   -0.05085
  3 Cu    0.03899   -0.03920   -0.16605
  4 Cu    0.00492   -0.03260    0.15190
  5 Cu   -0.06716   -0.07319    0.06832
  6 Cu   -0.05242    0.02406    0.09365
  7 Cu   -0.04941   -0.27015    0.04463
  8 Cu   -0.02854    0.05263    0.46721
  9 Cu   -0.02529   -0.05892   -0.14421
 10 Cu    0.04407    0.10109    0.07319
 11 Cu    0.04817   -0.23138    0.16550
 12 Cu   -0.02584    0.23121    0.13068
 13 Cu   -0.12737   -0.11033    0.16437
 14 Cu    0.00654   -0.01821   -0.29023
 15 Cu    0.02110   -0.02080    0.09591
 16 Cu    0.23657    0.12117   -0.01763
 17 Cu    0.04793   -0.01209   -0.37335
 18 Cu    0.06035    0.54148    1.44867
 19 Cu    0.02067    0.24176    0.16852
 20 Cu   -0.03806    0.05215   -0.13698
 21 Cu   -0.00483   -0.06852   -0.07255
 22 Cu   -0.04376   -0.05330   -0.18477
 23 Cu   -0.03104    0.02969   -0.03977
 24 Cu   -0.00793    0.00747    0.05949
 25 Cu   -0.03765    0.05114    0.20635
 26 Cu   -0.17873   -0.19216   -0.05459
 27 Cu   -0.13578    0.13775    0.13436
 28 Cu    0.14673   -0.09372   -0.35439
 29 Cu    0.10498    0.02160   -0.28077
 30 Cu   -0.07294    0.02301    0.26146
 31 Cu   -0.09993   -0.25976    0.30409
 32 Cu   -0.08797   -0.10020   -0.04288
 33 Cu    0.01396   -0.06125   -0.20886
 34 Cu   -0.00960   -0.02518   -0.16700
 35 Cu    0.03290   -0.00393   -0.24208
 36 Cu   -0.08408    0.07470    0.16019
 37 Cu    0.04196    0.03936   -0.02300
 38 Cu   -0.01824    0.19035    0.10775
 39 Cu    0.02448   -0.20497   -0.01510
 40 Cu    0.00346   -0.16070    0.21020
 41 Cu   -0.03247    0.17376    0.10412
 42 Cu   -0.08788    0.11903   -0.19863
 43 Cu   -0.11183   -0.11619    0.04858
 44 Cu    0.01341   -0.05364   -0.18778
 45 Cu    0.02854   -0.00423   -0.21116
 46 Cu   -0.05037    0.00402   -0.26931
 47 Cu    0.02993   -0.03648    0.16562
 48 Cu    0.13172    0.05740   -0.02762
 49 Cu   -0.22767    0.00870    0.19461
 50 Cu    0.05699    0.12535   -0.13219
 51 Cu    0.01801    0.06378    0.29141
 52 Cu    0.03402    0.03006   -0.14489
 53 Cu    0.18744    0.08216    0.16476
 54 Cl   -0.16104   -0.08390   -0.16770
 55 Cl    0.29424    0.53508    0.16858
 56 Cl   -0.18692   -0.20799   -0.94310
 57 Cl   -0.29319    0.37662   -0.10444
 58 Cl   -0.21418    0.45112   -0.21517
 59 Cl   -0.52722    0.83751   -0.62741
 60 Cl    0.51907    0.08412   -0.16039
 61 Cl    0.24807   -1.21713   -1.05221
 62 Cl   -0.23519    1.19697    0.84092
 63 Cl    0.15767   -0.35609    0.47463
 64 Cl   -0.03661    0.29306   -0.67587
 65 Cl   -0.20597    0.15703   -0.11743
 66 Cl    0.21466   -0.62030    0.66207
 67 Cl    0.36265   -0.51663    0.95622
 68 Cl    0.07304   -0.84825   -0.48271
 69 Cl    0.60882   -0.04538   -0.11998
 70 Cl   -0.22373   -0.12828   -0.28578
 71 Cl   -0.11409   -0.25826    0.25054

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.826024    1.763269    9.538251    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.560553    0.487327   11.639509    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.082207    0.576071   11.715673    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.870585    1.814503   13.680771    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.544494    0.532160   15.462559    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.209772    0.518220   15.490424    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.893838    1.871032   17.245167    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.542859    0.807550   19.080139    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.135309    0.403920   18.944491    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.647308    3.055461   11.824448    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.539508    3.149225   15.450367    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.628070    3.387015   19.065899    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.063251    1.628988    9.925899    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.807810    0.539944   11.778946    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115411    1.810523   13.660030    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.782947    0.526569   15.435883    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.010450    1.878251   17.318588    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.720056    0.520855   19.401420    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.453127    2.057279    9.732080    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.497281    4.472329    9.672909    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.183427    3.140836   11.668873    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.708386    3.109778   11.814944    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.455948    1.829719   13.634213    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.472434    4.473678   13.586441    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.205107    3.145698   15.427113    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.797287    3.148641   15.376234    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.538146    1.847855   17.364885    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.537330    4.330349   17.368038    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.160206    3.061506   19.455482    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.860794    3.067556   19.463792    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.908635    4.393290    9.710317    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.828990    7.017636    9.743968    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.604021    5.774301   11.747930    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.165466    5.751162   11.695379    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.891876    4.447998   13.616081    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882624    7.064712   13.659772    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.581346    5.729989   15.410590    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.166411    5.733943   15.484561    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.911217    4.462039   17.287762    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.836894    7.182627   17.393831    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.567200    5.891523   19.352391    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.189350    5.597562   19.124726    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.072583    4.186048   10.141102    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.056920    7.341653    9.929379    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.775858    5.828588   11.752927    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.108466    4.451170   13.572944    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106976    7.080333   13.634548    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.796498    5.750223   15.399782    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.062434    4.469191   17.321519    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.187264    7.022659   17.312347    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.818776    5.610812   19.240782    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.380900    7.048321    9.740562    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.454945    7.076820   13.644482    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.444883    6.994691   17.250677    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.557426    4.273117   22.949179    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.885669    3.840150    6.922107    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.780431    5.575224    6.113381    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.154588    2.372246   20.956504    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.601876    5.439963   21.894959    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.832659   -0.316490    6.185066    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.607142    5.639439    8.538240    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.682793    1.709420   25.293482    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.732452    7.810815   23.822988    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.663885    0.686993    7.059547    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.545982    6.149402    7.571633    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.252438    1.416983   20.962397    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.816026    4.027435   23.285860    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.039384    3.439375    7.682010    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.450112    0.931370    7.929545    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.455336    7.183423   20.762454    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.917507    5.880989   21.857971    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.193832    2.445535    7.896808    ( 0.0000,  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 23:34:25 -4742.324152  -1.53
iter:   2 23:35:13 -4790.307379  -1.34  -1.62
iter:   3 23:36:01 -4734.962474  -1.83  -1.26
iter:   4 23:36:50 -4732.284193  -2.63  -1.95
iter:   5 23:37:38 -4732.312575  -3.55  -2.33
iter:   6 23:38:26 -4732.168164c -4.33  -2.35
iter:   7 23:39:14 -4732.210564c -3.24  -2.43
iter:   8 23:40:02 -4732.184697c -4.41  -2.40
iter:   9 23:40:51 -4732.052675c -4.00  -2.41
iter:  10 23:41:39 -4732.290872c -3.50  -2.55
iter:  11 23:42:28 -4731.999088c -4.14  -2.43
iter:  12 23:43:16 -4731.952604c -4.24  -2.76
iter:  13 23:44:05 -4731.949459c -4.86  -2.97
iter:  14 23:44:54 -4731.956115c -4.45  -2.95
iter:  15 23:45:42 -4731.944406c -5.12  -3.12
iter:  16 23:46:31 -4731.944205c -5.41  -3.27
iter:  17 23:47:20 -4731.942796c -5.19  -3.49
iter:  18 23:48:08 -4731.943280c -6.26  -3.50
iter:  19 23:48:57 -4731.942607c -5.95  -3.62
iter:  20 23:49:45 -4731.941346c -6.00  -3.74
iter:  21 23:50:35 -4731.941413c -7.31  -3.95
iter:  22 23:51:23 -4731.941679c -6.80  -3.95
iter:  23 23:52:11 -4731.942029c -6.90  -4.07c
iter:  24 23:53:00 -4731.941728c -7.80c -4.34c

Converged after 24 iterations.

Dipole moment: (1.404868, -6.601645, -0.444651) |e|*Ang

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

Kinetic:       +543.485578
Potential:     -564.524877
External:        +0.000000
XC:            -4709.746926
Entropy (-ST):   -0.785009
Local:           -0.762999
--------------------------
Free energy:   -4732.334233
Extrapolated:  -4731.941728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.03585    1.72891
  0   359      0.00887    1.60615
  0   360      0.07515    1.35523
  0   361      0.15828    0.95580

  1   358     -0.03684    1.73122
  1   359      0.01075    1.60017
  1   360      0.09494    1.26591
  1   361      0.17618    0.86704


Fermi level: 0.14943

No gap

Forces in eV/Ang:
  0 Cu   -0.06856    0.05081   -0.03662
  1 Cu    0.04720   -0.12278    0.15444
  2 Cu    0.09881    0.09798   -0.07365
  3 Cu    0.03288   -0.03744   -0.22019
  4 Cu    0.01350   -0.04954    0.25649
  5 Cu   -0.08049   -0.07581    0.12773
  6 Cu   -0.03051    0.05327    0.12343
  7 Cu   -0.05021   -0.25393    0.07966
  8 Cu   -0.04446    0.03256    0.45587
  9 Cu   -0.06816   -0.02865   -0.23541
 10 Cu    0.05944    0.10251    0.13045
 11 Cu    0.06648   -0.22353    0.11775
 12 Cu   -0.05158    0.31946    0.03698
 13 Cu   -0.13104   -0.12149    0.12507
 14 Cu    0.00925   -0.01070   -0.38386
 15 Cu    0.02680   -0.02532    0.18587
 16 Cu    0.23577    0.15589   -0.07070
 17 Cu    0.13837   -0.12368   -0.45817
 18 Cu    0.07045    0.12939    1.07974
 19 Cu    0.00888    0.33009    0.17803
 20 Cu   -0.11571    0.08758   -0.09492
 21 Cu    0.10276   -0.03146   -0.13288
 22 Cu   -0.04325   -0.05626   -0.24322
 23 Cu   -0.03688    0.03626   -0.02376
 24 Cu   -0.02256    0.00725    0.12697
 25 Cu   -0.03973    0.05278    0.29106
 26 Cu   -0.19625   -0.11926   -0.07128
 27 Cu   -0.12294    0.14309    0.17234
 28 Cu    0.18578   -0.07795   -0.38315
 29 Cu    0.03680    0.17097   -0.31063
 30 Cu   -0.02750    0.09216    0.46402
 31 Cu   -0.09243   -0.25714    0.31346
 32 Cu   -0.09705   -0.11431   -0.05486
 33 Cu    0.00943   -0.07173   -0.22160
 34 Cu   -0.00842   -0.03587   -0.17355
 35 Cu    0.03104   -0.01190   -0.30793
 36 Cu   -0.11309    0.09468    0.25914
 37 Cu    0.07303    0.06520    0.02943
 38 Cu   -0.03997    0.15230    0.18599
 39 Cu    0.03480   -0.28114   -0.00405
 40 Cu   -0.00171   -0.18246    0.19088
 41 Cu   -0.02982    0.13103    0.04963
 42 Cu   -0.11234    0.07968   -0.18242
 43 Cu   -0.13382   -0.01538   -0.00078
 44 Cu    0.01747   -0.06977   -0.21813
 45 Cu    0.02676   -0.00846   -0.22078
 46 Cu   -0.06545   -0.00307   -0.33568
 47 Cu    0.02787   -0.04274    0.25331
 48 Cu    0.12441    0.05216   -0.01286
 49 Cu   -0.21495   -0.04934    0.17239
 50 Cu    0.06111    0.13039   -0.17967
 51 Cu    0.04246    0.05054    0.26547
 52 Cu    0.05230    0.02954   -0.18969
 53 Cu    0.16363    0.06202    0.16619
 54 Cl   -0.20537   -0.04313   -0.17717
 55 Cl    0.23486    0.51675    0.26041
 56 Cl   -0.16129   -0.41880   -0.89542
 57 Cl   -0.16878    0.32636   -0.03981
 58 Cl   -0.24289    0.56308   -0.40235
 59 Cl   -0.52126    0.89770   -0.47680
 60 Cl    0.48214    0.14152   -0.28986
 61 Cl    0.26172   -1.29336   -1.08769
 62 Cl   -0.25312    1.27208    0.91897
 63 Cl    0.13213   -0.44181    0.47190
 64 Cl   -0.00112    0.23196   -0.74896
 65 Cl   -0.40617    0.23119   -0.06066
 66 Cl    0.24437   -0.66057    0.66244
 67 Cl    0.50405   -0.34457    0.86718
 68 Cl    0.06151   -0.70887   -0.16206
 69 Cl    0.63761   -0.06896   -0.10359
 70 Cl   -0.18730   -0.18283   -0.38283
 71 Cl   -0.18936   -0.21580    0.34953

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.819137    1.758534    9.496941    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.563509    0.477566   11.639372    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.076963    0.584359   11.715562    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.873753    1.812197   13.686474    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.541549    0.533535   15.440981    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.210661    0.514248   15.474185    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.889591    1.867975   17.226846    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.540188    0.808817   19.065477    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.127201    0.404121   18.949482    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.656596    3.041856   11.836407    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.536930    3.153925   15.432155    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.639223    3.400502   19.063457    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.061720    1.602418    9.940696    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.805120    0.534931   11.794989    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114783    1.808920   13.666677    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.780156    0.526184   15.415490    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.008376    1.882162   17.313359    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.708810    0.528514   19.402793    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.453254    2.110061    9.751752    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.498016    4.487436    9.636673    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.187293    3.144584   11.656826    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.691965    3.101795   11.826531    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.449869    1.829030   13.638299    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.470006    4.476146   13.571977    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.206786    3.147354   15.410040    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.795526    3.150672   15.356029    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.537996    1.826875   17.359219    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.535238    4.317911   17.357737    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.158649    3.042986   19.454525    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.872177    3.040985   19.475080    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.904329    4.388743    9.685039    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.822095    7.000210    9.732877    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.604562    5.773004   11.747878    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.165478    5.749916   11.683828    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.894641    4.448828   13.601754    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884119    7.063837   13.659887    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.581854    5.727883   15.383620    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.163096    5.730481   15.465797    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.912915    4.477149   17.268555    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.830373    7.201136   17.387226    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.569638    5.907795   19.386253    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.187266    5.602901   19.130827    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.063678    4.168068   10.145647    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.050638    7.347024    9.931592    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.772828    5.836506   11.748036    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.106988    4.449968   13.557044    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106373    7.079933   13.634449    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.797613    5.748238   15.375517    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.066480    4.473767   17.308657    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.186095    7.029090   17.312306    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.819820    5.596423   19.236430    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.371308    7.051809    9.734339    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.450836    7.075896   13.643469    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.447389    6.991970   17.235286    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.509969    4.267839   23.026538    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.933300    3.909733    6.868731    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.757425    5.572588    5.915223    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.220436    2.395774   20.939166    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.560467    5.339714   21.954283    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.803285   -0.335087    6.053498    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.671240    5.632234    8.563042    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.684245    1.674579   25.490419    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.737599    7.832957   23.999389    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.655440    0.685644    7.032396    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.536671    6.187232    7.521791    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.337028    1.402959   20.983010    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.827209    4.034513   23.431781    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.050887    3.444879    7.711570    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.459521    0.938349    7.941640    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.508853    7.199926   20.760630    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.923497    5.946930   21.919894    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.203112    2.396061    7.895558    ( 0.0000,  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 23:54:18 -4741.807556  -1.53
iter:   2 23:55:06 -4783.665858  -1.39  -1.64
iter:   3 23:55:55 -4734.802251  -1.94  -1.29
iter:   4 23:56:43 -4732.507336  -2.60  -1.98
iter:   5 23:57:31 -4732.567936  -3.62  -2.35
iter:   6 23:58:20 -4732.391150c -4.30  -2.36
iter:   7 23:59:08 -4732.429185c -3.31  -2.46
iter:   8 23:59:57 -4732.368784c -4.43  -2.41
iter:   9 00:00:45 -4732.298203c -3.75  -2.46
iter:  10 00:01:33 -4732.447627c -3.80  -2.62
iter:  11 00:02:21 -4732.231456c -4.18  -2.52
iter:  12 00:03:10 -4732.201118c -4.52  -2.83
iter:  13 00:03:58 -4732.196117c -4.63  -3.02
iter:  14 00:04:47 -4732.202554c -4.77  -3.03
iter:  15 00:05:35 -4732.191959c -5.40  -3.19
iter:  16 00:06:24 -4732.194145c -5.40  -3.35
iter:  17 00:07:13 -4732.194172c -5.27  -3.47
iter:  18 00:08:01 -4732.191669c -6.11  -3.66
iter:  19 00:08:49 -4732.192466c -6.26  -3.75
iter:  20 00:09:38 -4732.190563c -6.01  -3.83
iter:  21 00:10:26 -4732.190713c -7.12  -3.86
iter:  22 00:11:15 -4732.190695c -7.40c -3.89
iter:  23 00:12:04 -4732.190805c -7.65c -3.85
iter:  24 00:12:53 -4732.191770c -6.91  -3.91
iter:  25 00:13:41 -4732.191813c -7.05  -4.07c
iter:  26 00:14:30 -4732.191591c -7.12  -4.17c
iter:  27 00:15:18 -4732.191840c -6.78  -4.24c
iter:  28 00:16:07 -4732.191685c -7.64c -4.54c

Converged after 28 iterations.

Dipole moment: (1.514027, -8.246477, -0.445714) |e|*Ang

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

Kinetic:       +542.590870
Potential:     -564.158218
External:        +0.000000
XC:            -4709.475966
Entropy (-ST):   -0.771000
Local:           -0.762870
--------------------------
Free energy:   -4732.577185
Extrapolated:  -4732.191685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.03694    1.71075
  0   359      0.00255    1.59881
  0   360      0.04751    1.43533
  0   361      0.15645    0.92192

  1   358     -0.03496    1.70582
  1   359      0.01497    1.55748
  1   360      0.06780    1.34962
  1   361      0.15823    0.91310


Fermi level: 0.14080

No gap

Forces in eV/Ang:
  0 Cu   -0.05459    0.05138   -0.00045
  1 Cu    0.03703   -0.12549    0.16925
  2 Cu    0.11412    0.08635   -0.09471
  3 Cu    0.02301   -0.03416   -0.27877
  4 Cu    0.02420   -0.06936    0.37930
  5 Cu   -0.09504   -0.08033    0.19901
  6 Cu   -0.00832    0.08305    0.16170
  7 Cu   -0.03776   -0.24289    0.12660
  8 Cu   -0.06679    0.00537    0.44105
  9 Cu   -0.11616    0.00214   -0.32187
 10 Cu    0.07483    0.10723    0.19958
 11 Cu    0.07724   -0.21358    0.08942
 12 Cu   -0.07610    0.41707   -0.05804
 13 Cu   -0.13479   -0.12816    0.08283
 14 Cu    0.01408    0.00022   -0.48988
 15 Cu    0.03300   -0.03096    0.28843
 16 Cu    0.23554    0.19592   -0.12221
 17 Cu    0.25852   -0.27354   -0.59894
 18 Cu    0.09422   -0.29915    0.73303
 19 Cu    0.00416    0.44031    0.18004
 20 Cu   -0.20934    0.13029   -0.02972
 21 Cu    0.22791    0.00416   -0.18738
 22 Cu   -0.04133   -0.06068   -0.30729
 23 Cu   -0.04376    0.04496   -0.00135
 24 Cu   -0.03847    0.01359    0.20895
 25 Cu   -0.04015    0.06024    0.38561
 26 Cu   -0.21635   -0.04164   -0.07848
 27 Cu   -0.10794    0.15627    0.20929
 28 Cu    0.21788   -0.04460   -0.41301
 29 Cu   -0.09413    0.36172   -0.39376
 30 Cu    0.01466    0.19131    0.79340
 31 Cu   -0.08624   -0.24098    0.32653
 32 Cu   -0.10840   -0.12462   -0.06159
 33 Cu    0.00787   -0.07794   -0.22624
 34 Cu   -0.00881   -0.04775   -0.17847
 35 Cu    0.02923   -0.02078   -0.37781
 36 Cu   -0.14206    0.10803    0.36892
 37 Cu    0.10748    0.08840    0.09202
 38 Cu   -0.06150    0.11327    0.26494
 39 Cu    0.04952   -0.36572    0.00927
 40 Cu    0.00020   -0.21217    0.17053
 41 Cu   -0.02972    0.09223    0.00120
 42 Cu   -0.13293    0.05501   -0.17498
 43 Cu   -0.15226    0.05815   -0.04623
 44 Cu    0.02414   -0.08396   -0.24589
 45 Cu    0.02699   -0.01255   -0.23180
 46 Cu   -0.08189   -0.01239   -0.40960
 47 Cu    0.02424   -0.05381    0.35492
 48 Cu    0.11322    0.05081    0.00234
 49 Cu   -0.20525   -0.11408    0.15215
 50 Cu    0.05941    0.14600   -0.22403
 51 Cu    0.07629    0.04874    0.24730
 52 Cu    0.07257    0.03006   -0.23760
 53 Cu    0.13758    0.03819    0.17531
 54 Cl   -0.27575    0.01519   -0.20138
 55 Cl    0.16929    0.44201    0.34463
 56 Cl   -0.10048   -0.75108   -0.78915
 57 Cl    0.06971    0.28435    0.07035
 58 Cl   -0.22064    0.54128   -0.40773
 59 Cl   -0.49307    1.00855   -0.31509
 60 Cl    0.39188    0.20867   -0.39101
 61 Cl    0.26140   -1.27029   -1.10339
 62 Cl   -0.26981    1.34602    0.98349
 63 Cl    0.12062   -0.45904    0.43087
 64 Cl    0.05979    0.16521   -0.77903
 65 Cl   -0.65591    0.30361    0.06583
 66 Cl    0.24813   -0.66388    0.62275
 67 Cl    0.64923   -0.21507    0.55896
 68 Cl    0.01749   -0.61333    0.07022
 69 Cl    0.65654   -0.09531   -0.09975
 70 Cl   -0.12990   -0.27575   -0.44265
 71 Cl   -0.26058   -0.13058    0.42523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.811170    1.757655    9.464448    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.568071    0.463057   11.652570    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.078259    0.595229   11.716613    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878546    1.809512   13.685951    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.540547    0.532285   15.431508    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.207230    0.506986   15.462543    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.884937    1.867215   17.216396    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.536647    0.793921   19.055099    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.118741    0.406385   18.972987    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.660640    3.029478   11.840388    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.538559    3.162869   15.419206    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.653506    3.406008   19.062367    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.058887    1.590228    9.959133    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.797991    0.524251   11.817329    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114503    1.808511   13.659728    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.778812    0.524507   15.405168    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.015876    1.892197   17.304330    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.710240    0.525512   19.370911    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.458333    2.131760    9.780093    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.498952    4.524359    9.608177    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.182616    3.155755   11.651099    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.686052    3.094853   11.835413    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.442772    1.826875   13.636452    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.466458    4.479801   13.560008    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.206126    3.150323   15.400296    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.792217    3.154994   15.349462    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.529516    1.802246   17.352305    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.527366    4.311879   17.354923    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.165913    3.021066   19.433372    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.877649    3.028125   19.465304    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.899560    4.395284    9.702736    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.813090    6.974488    9.740375    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.600710    5.766905   11.749966    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.166973    5.745607   11.668483    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.897919    4.447829   13.582869    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886624    7.061875   13.649243    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577268    5.730011   15.367987    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.164671    5.730500   15.447879    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.911413    4.497094   17.261813    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.825843    7.205997   17.381475    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.572399    5.917016   19.421845    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.184386    5.618857   19.141558    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.050848    4.160997   10.138067    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.040348    7.345991    9.932034    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.770503    5.840394   11.737295    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.105747    4.447583   13.536100    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.102735    7.078122   13.623396    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.799465    5.744007   15.362754    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.077483    4.480112   17.297432    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.176941    7.033807   17.319985    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.823338    5.588681   19.218687    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.367668    7.059206    9.744034    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.450583    7.075354   13.636770    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.454577    6.990618   17.227346    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.459225    4.270421   23.057400    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.985061    3.982619    6.854363    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.733847    5.549052    5.718017    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.268691    2.414083   20.926953    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.514590    5.287206   21.980915    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.764313   -0.313917    5.956647    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.738418    5.633928    8.575801    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.697108    1.612053   25.567859    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.731661    7.860352   24.150061    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.649700    0.660169    7.044522    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.527161    6.219377    7.456009    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.377223    1.414165   21.017229    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.848858    4.047737   23.548874    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.079623    3.447524    7.769655    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.467507    0.921794    7.982581    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.582627    7.215115   20.762659    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.916543    5.970600   21.955271    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.199404    2.354734    7.917040    ( 0.0000,  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 00:17:25 -4743.501314  -1.63
iter:   2 00:18:13 -4790.431167  -1.28  -1.63
iter:   3 00:19:01 -4735.799931  -1.74  -1.30
iter:   4 00:19:49 -4733.435986  -2.58  -2.03
iter:   5 00:20:37 -4733.285993  -3.24  -2.33
iter:   6 00:21:30 -4733.137159c -4.30  -2.40
iter:   7 00:22:18 -4733.243310c -3.07  -2.47
iter:   8 00:23:06 -4733.038110c -4.28  -2.41
iter:   9 00:23:54 -4732.929227c -3.66  -2.50
iter:  10 00:24:42 -4732.932484c -3.98  -2.79
iter:  11 00:25:29 -4732.890828c -4.33  -2.84
iter:  12 00:26:17 -4732.890540c -5.08  -2.96
iter:  13 00:27:05 -4732.905839c -4.51  -3.04
iter:  14 00:27:53 -4732.888845c -4.81  -3.07
iter:  15 00:28:40 -4732.888492c -5.82  -3.25
iter:  16 00:29:28 -4732.886089c -5.66  -3.48
iter:  17 00:30:17 -4732.883399c -5.10  -3.55
iter:  18 00:31:05 -4732.885460c -6.19  -3.55
iter:  19 00:31:53 -4732.885209c -6.46  -3.88
iter:  20 00:32:41 -4732.885937c -5.72  -3.98
iter:  21 00:33:29 -4732.885674c -6.95  -4.12c
iter:  22 00:34:16 -4732.885526c -7.12  -4.23c
iter:  23 00:35:03 -4732.884892c -7.30  -4.34c
iter:  24 00:35:51 -4732.885232c -8.08c -4.23c

Converged after 24 iterations.

Dipole moment: (0.916177, -11.315488, -0.242994) |e|*Ang

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

Kinetic:       +540.509733
Potential:     -562.843032
External:        +0.000000
XC:            -4709.407802
Entropy (-ST):   -0.749442
Local:           -0.769410
--------------------------
Free energy:   -4733.259953
Extrapolated:  -4732.885232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.01391    1.74300
  0   359      0.03188    1.62196
  0   360      0.07855    1.45806
  0   361      0.20415    0.86762

  1   358      0.01013    1.68419
  1   359      0.05312    1.55253
  1   360      0.08992    1.41199
  1   361      0.19184    0.92850


Fermi level: 0.17752

No gap

Forces in eV/Ang:
  0 Cu   -0.05425    0.01844    0.08264
  1 Cu   -0.00502   -0.07501    0.12042
  2 Cu    0.10907    0.07222   -0.11722
  3 Cu   -0.01112   -0.02508   -0.28121
  4 Cu    0.01594   -0.06234    0.39873
  5 Cu   -0.08192   -0.06778    0.22396
  6 Cu    0.01343    0.09248    0.18569
  7 Cu   -0.05441   -0.16816    0.12670
  8 Cu   -0.05785   -0.02050    0.41909
  9 Cu   -0.15975    0.02265   -0.38921
 10 Cu    0.07265    0.08201    0.20506
 11 Cu    0.05293   -0.23080    0.08810
 12 Cu   -0.06824    0.33998    0.04389
 13 Cu   -0.10897   -0.10266   -0.02500
 14 Cu    0.01649    0.00451   -0.44896
 15 Cu    0.03201   -0.03147    0.30022
 16 Cu    0.19058    0.16559   -0.13239
 17 Cu    0.15617   -0.20292   -0.45487
 18 Cu    0.09984   -0.31666    0.59157
 19 Cu   -0.01091    0.28622    0.16441
 20 Cu   -0.20243    0.11152    0.02141
 21 Cu    0.27178    0.03590   -0.22960
 22 Cu   -0.01871   -0.03622   -0.29520
 23 Cu   -0.02412    0.03613    0.02167
 24 Cu   -0.04846    0.01026    0.24440
 25 Cu   -0.02697    0.03438    0.38134
 26 Cu   -0.17792    0.06018   -0.08679
 27 Cu   -0.06995    0.12878    0.21287
 28 Cu    0.23466    0.01391   -0.39804
 29 Cu   -0.20570    0.44199   -0.44524
 30 Cu    0.03185    0.23702    1.02188
 31 Cu   -0.04918   -0.11560    0.30426
 32 Cu   -0.11417   -0.12606   -0.07297
 33 Cu    0.01402   -0.06336   -0.18234
 34 Cu   -0.02711   -0.03755   -0.12400
 35 Cu    0.02007   -0.03213   -0.34763
 36 Cu   -0.12320    0.11669    0.38233
 37 Cu    0.09732    0.09399    0.14319
 38 Cu   -0.05055    0.07081    0.28262
 39 Cu    0.04965   -0.39056   -0.00480
 40 Cu   -0.00679   -0.24498    0.16771
 41 Cu   -0.02311    0.02571   -0.05352
 42 Cu   -0.13498    0.04093   -0.16690
 43 Cu   -0.15944    0.04848   -0.01689
 44 Cu    0.02153   -0.09427   -0.25919
 45 Cu    0.01716   -0.01246   -0.16818
 46 Cu   -0.09325   -0.02931   -0.37886
 47 Cu    0.02125   -0.04831    0.37899
 48 Cu    0.07579    0.03103    0.02033
 49 Cu   -0.17215   -0.15751    0.12107
 50 Cu    0.05395    0.17069   -0.19726
 51 Cu    0.07919    0.07800    0.18295
 52 Cu    0.08700    0.01992   -0.23564
 53 Cu    0.10158    0.02886    0.17678
 54 Cl   -0.31559    0.05388   -0.17150
 55 Cl    0.10889    0.29587    0.39573
 56 Cl   -0.16549    0.14877   -0.56317
 57 Cl    0.29310    0.20416    0.13569
 58 Cl   -0.09816    0.14554    0.02172
 59 Cl   -0.35009   -0.08059   -0.31429
 60 Cl    0.28223    0.21711   -0.43856
 61 Cl    0.19943   -0.98763   -0.80677
 62 Cl   -0.20159    1.08974    0.79137
 63 Cl    0.03816   -0.31939    0.37894
 64 Cl    0.13670    0.07453   -0.75277
 65 Cl   -0.67538    0.22589   -0.09398
 66 Cl    0.15608   -0.25244    0.10212
 67 Cl    0.72822   -0.11824    0.12515
 68 Cl   -0.03124   -0.52699    0.06888
 69 Cl    0.58145   -0.08261   -0.04560
 70 Cl   -0.05475   -0.32440   -0.60539
 71 Cl   -0.20704    0.00433    0.34870

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.803204    1.756777    9.431954    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572632    0.448548   11.665768    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.079554    0.606098   11.717664    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883340    1.806827   13.685429    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.539544    0.531034   15.422034    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.203800    0.499725   15.450901    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.880284    1.866455   17.205946    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.533105    0.779025   19.044720    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.110281    0.408649   18.996492    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.664684    3.017100   11.844369    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.540188    3.171813   15.406258    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.667789    3.411514   19.061277    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.056053    1.578038    9.977570    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.790861    0.513571   11.839668    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114223    1.808103   13.652779    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.777469    0.522829   15.394846    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.023375    1.902233   17.295301    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.711670    0.522510   19.339030    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.463412    2.153459    9.808435    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.499888    4.561283    9.579682    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.177939    3.166925   11.645371    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.680139    3.087910   11.844296    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.435675    1.824720   13.634606    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.462909    4.483455   13.548040    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.205466    3.153293   15.390551    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.788909    3.159316   15.342894    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.521036    1.777618   17.345391    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.519493    4.305846   17.352109    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.173178    2.999146   19.412220    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.883121    3.015265   19.455528    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.894791    4.401825    9.720432    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.804085    6.948766    9.747874    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.596858    5.760806   11.752055    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.168468    5.741299   11.653139    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.901197    4.446831   13.563983    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889128    7.059913   13.638599    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.572681    5.732140   15.352355    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.166246    5.730520   15.429961    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.909911    4.517040   17.255070    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.821312    7.210858   17.375724    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.575161    5.926237   19.457436    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.181506    5.634814   19.152289    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.038018    4.153927   10.130487    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.030059    7.344958    9.932477    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.768178    5.844282   11.726554    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.104507    4.445199   13.515155    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.099097    7.076311   13.612344    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.801317    5.739777   15.349991    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.088486    4.486456   17.286207    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.167786    7.038523   17.327665    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.826855    5.580940   19.200945    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.364028    7.066602    9.753728    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.450329    7.074813   13.630070    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.461766    6.989266   17.219407    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.408480    4.273003   23.088262    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.036821    4.055506    6.839996    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.710269    5.525517    5.520811    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.316945    2.432393   20.914740    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.468713    5.234698   22.007547    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.725341   -0.292746    5.859795    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.805596    5.635622    8.588560    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.709972    1.549526   25.645300    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.725723    7.887747   24.300733    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.643960    0.634695    7.056648    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.517652    6.251522    7.390227    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.417417    1.425371   21.051447    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.870507    4.060960   23.665967    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.108359    3.450170    7.827740    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.475494    0.905239    8.023522    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.656402    7.230304   20.764688    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.909590    5.994270   21.990648    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.195696    2.313407    7.938522    ( 0.0000,  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 00:37:08 -4743.428274  -1.65
iter:   2 00:37:56 -4793.025777  -1.26  -1.63
iter:   3 00:38:43 -4736.030001  -1.80  -1.27
iter:   4 00:39:31 -4733.722242  -2.48  -2.04
iter:   5 00:40:19 -4733.681580  -3.31  -2.32
iter:   6 00:41:08 -4733.461911c -4.22  -2.40
iter:   7 00:41:56 -4733.548710c -3.08  -2.48
iter:   8 00:42:43 -4733.369163c -4.39  -2.47
iter:   9 00:43:32 -4733.288962c -3.53  -2.54
iter:  10 00:44:20 -4733.260241c -4.49  -2.74
iter:  11 00:45:08 -4733.228449c -4.23  -2.85
iter:  12 00:45:56 -4733.222849c -5.04  -2.93
iter:  13 00:46:44 -4733.228170c -4.76  -3.11
iter:  14 00:47:32 -4733.225306c -5.01  -3.27
iter:  15 00:48:20 -4733.229737c -5.23  -3.40
iter:  16 00:49:07 -4733.223100c -5.83  -3.36
iter:  17 00:49:55 -4733.219740c -5.50  -3.60
iter:  18 00:50:43 -4733.225202c -5.77  -3.55
iter:  19 00:51:31 -4733.220413c -5.75  -3.62
iter:  20 00:52:18 -4733.221591c -6.39  -3.89
iter:  21 00:53:06 -4733.221894c -6.74  -4.05c
iter:  22 00:53:55 -4733.220887c -6.87  -4.04c
iter:  23 00:54:43 -4733.221443c -7.36  -4.22c
iter:  24 00:55:31 -4733.221598c -6.97  -4.25c
iter:  25 00:56:19 -4733.221308c -7.27  -4.38c
iter:  26 00:57:07 -4733.221305c -7.45c -4.63c

Converged after 26 iterations.

Dipole moment: (0.177157, -14.453622, -0.092715) |e|*Ang

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

Kinetic:       +541.361210
Potential:     -563.656413
External:        +0.000000
XC:            -4709.793126
Entropy (-ST):   -0.734174
Local:           -0.765889
--------------------------
Free energy:   -4733.588392
Extrapolated:  -4733.221305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.01010    1.79343
  0   359      0.05449    1.63968
  0   360      0.11508    1.42577
  0   361      0.24094    0.82715

  1   358      0.03949    1.68190
  1   359      0.07320    1.58109
  1   360      0.13048    1.36071
  1   361      0.22071    0.92667


Fermi level: 0.20602

No gap

Forces in eV/Ang:
  0 Cu   -0.06342   -0.05951    0.21540
  1 Cu   -0.04770   -0.02191    0.07289
  2 Cu    0.10290    0.05867   -0.14157
  3 Cu   -0.04726   -0.01591   -0.28228
  4 Cu    0.00758   -0.05637    0.42011
  5 Cu   -0.06921   -0.05699    0.24999
  6 Cu    0.03326    0.10284    0.20833
  7 Cu   -0.06776   -0.10542    0.13726
  8 Cu   -0.04586   -0.05077    0.39823
  9 Cu   -0.20066    0.04053   -0.45671
 10 Cu    0.07021    0.05707    0.21084
 11 Cu    0.02779   -0.24141    0.09675
 12 Cu   -0.05738    0.26706    0.16562
 13 Cu   -0.08256   -0.07139   -0.13814
 14 Cu    0.02005    0.00805   -0.40766
 15 Cu    0.03165   -0.03161    0.31020
 16 Cu    0.14999    0.13581   -0.14213
 17 Cu    0.07030   -0.13852   -0.31191
 18 Cu    0.10825   -0.33931    0.44529
 19 Cu   -0.01992    0.14153    0.13860
 20 Cu   -0.20005    0.09069    0.07630
 21 Cu    0.31901    0.06524   -0.26150
 22 Cu    0.00447   -0.01235   -0.27970
 23 Cu   -0.00377    0.02878    0.04758
 24 Cu   -0.05767    0.00888    0.28100
 25 Cu   -0.01436    0.00786    0.37561
 26 Cu   -0.14652    0.16459   -0.09498
 27 Cu   -0.03451    0.10600    0.21451
 28 Cu    0.24802    0.07793   -0.37762
 29 Cu   -0.35180    0.53108   -0.54007
 30 Cu    0.03060    0.29058    1.31558
 31 Cu   -0.00284    0.02571    0.29669
 32 Cu   -0.12195   -0.12616   -0.08489
 33 Cu    0.02381   -0.04877   -0.13358
 34 Cu   -0.04504   -0.02753   -0.06907
 35 Cu    0.01164   -0.04627   -0.31144
 36 Cu   -0.10227    0.12512    0.39440
 37 Cu    0.08659    0.09829    0.19644
 38 Cu   -0.03830    0.03290    0.29973
 39 Cu    0.05312   -0.41640   -0.02244
 40 Cu   -0.00870   -0.27828    0.17005
 41 Cu   -0.02272   -0.02839   -0.10026
 42 Cu   -0.13246    0.03704   -0.15670
 43 Cu   -0.16698    0.01704    0.03592
 44 Cu    0.02146   -0.10497   -0.27137
 45 Cu    0.00603   -0.01120   -0.10326
 46 Cu   -0.10885   -0.05166   -0.34388
 47 Cu    0.01697   -0.04229    0.40332
 48 Cu    0.04044    0.01353    0.03776
 49 Cu   -0.14333   -0.20858    0.08649
 50 Cu    0.04580    0.18549   -0.16088
 51 Cu    0.08184    0.12697    0.14242
 52 Cu    0.10293    0.00815   -0.23034
 53 Cu    0.06345    0.01590    0.17910
 54 Cl   -0.37573    0.11812   -0.18328
 55 Cl    0.06603    0.03488    0.41253
 56 Cl   -0.22825    0.93833   -0.27925
 57 Cl    0.58155    0.13548    0.20801
 58 Cl    0.05440   -0.17148    0.45343
 59 Cl   -0.20459   -0.98530   -0.40982
 60 Cl    0.14468    0.22294   -0.48421
 61 Cl    0.04705   -0.12711   -0.01560
 62 Cl   -0.04411    0.24579    0.09238
 63 Cl   -0.06152    0.00249    0.28654
 64 Cl    0.22061   -0.07934   -0.66258
 65 Cl   -0.71247    0.14146   -0.26595
 66 Cl    0.02703    0.08990   -0.40402
 67 Cl    0.82983   -0.11785   -0.43118
 68 Cl   -0.09686   -0.43515    0.02467
 69 Cl    0.49982   -0.06263   -0.02891
 70 Cl    0.03097   -0.38393   -0.72092
 71 Cl   -0.14952    0.16097    0.24141

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.787047    1.751385    9.457993    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572711    0.428412   11.705914    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.099943    0.614043   11.715810    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884556    1.801272   13.659104    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.541126    0.524570   15.451558    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190265    0.486065   15.458554    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.871543    1.870585   17.228089    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.520940    0.723362   19.059958    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.106440    0.416729   19.088537    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.640620    3.011343   11.805234    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.552794    3.189751   15.410258    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.677802    3.367705   19.074980    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.048845    1.610626   10.030160    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.773456    0.485038   11.861523    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116385    1.809603   13.609668    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.781843    0.518468   15.414669    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.059356    1.917767   17.285443    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.725966    0.508805   19.238536    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.483523    2.134918    9.935584    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.500257    4.620365    9.598441    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.150363    3.189180   11.670841    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.715761    3.088714   11.842798    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.430897    1.819138   13.612263    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.460283    4.488912   13.549285    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.197083    3.158070   15.407972    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.784582    3.166253   15.380449    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.496390    1.755944   17.330512    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.500078    4.325820   17.368633    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.214486    2.990106   19.322904    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.847058    3.061637   19.357922    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.889288    4.446938    9.915200    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.794678    6.923147    9.813426    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.573616    5.739385   11.755692    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.175085    5.732601   11.636517    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.898456    4.443351   13.540521    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.893590    7.053658   13.598646    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.556592    5.751568   15.375150    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.179171    5.744202   15.422542    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.901681    4.544717   17.278919    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.822247    7.167959   17.363325    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.576615    5.884643   19.501339    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.174885    5.664546   19.161440    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.014189    4.182216   10.086072    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.002873    7.320118    9.938784    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.771112    5.832193   11.695363    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.104548    4.441472   13.491179    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.083813    7.067250   13.572762    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805976    5.732199   15.379435    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.113116    4.495873   17.280231    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.133667    7.032616   17.359024    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.836902    5.615161   19.161933    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.374147    7.086390    9.804278    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.464333    7.074804   13.605332    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.485828    7.005536   17.241223    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.346582    4.296929   23.013039    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.094251    4.088823    6.919261    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.668241    5.621240    5.388919    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.256314    2.454043   20.954018    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.446533    5.250034   22.053900    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.673706   -0.330017    5.796902    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.870122    5.670123    8.522393    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.744977    1.482582   25.468148    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.696210    7.935335   24.333282    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.632111    0.583232    7.145978    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.529265    6.263703    7.259874    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.302140    1.458342   21.074608    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.900998    4.076503   23.636725    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.211144    3.414906    7.856813    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.468519    0.804604    8.048779    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.781547    7.230660   20.786865    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.876618    5.917426   21.908204    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.170632    2.321329    7.979393    ( 0.0000,  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 00:58:23 -4745.136902  -1.09
iter:   2 00:59:11 -4741.986360  -1.56  -1.60
iter:   3 00:59:59 -4736.211925  -2.15  -1.77
iter:   4 01:00:49 -4736.596351  -2.43  -1.96
iter:   5 01:01:37 -4734.371975  -3.07  -1.98
iter:   6 01:02:25 -4734.363244  -3.50  -2.15
iter:   7 01:03:13 -4734.255855c -2.63  -2.18
iter:   8 01:04:02 -4734.069680c -3.89  -2.22
iter:   9 01:04:50 -4734.148388c -4.17  -2.28
iter:  10 01:05:38 -4733.879406c -3.56  -2.23
iter:  11 01:06:26 -4733.750496  -3.81  -2.46
iter:  12 01:07:14 -4733.819689c -3.76  -2.59
iter:  13 01:08:03 -4733.787205c -3.91  -2.50
iter:  14 01:08:51 -4733.719993c -3.91  -2.67
iter:  15 01:09:40 -4733.729241c -4.68  -2.94
iter:  16 01:10:48 -4733.697302c -4.73  -2.91
iter:  17 01:11:36 -4733.693079c -4.65  -3.10
iter:  18 01:12:32 -4733.694834c -5.38  -3.13
iter:  19 01:13:21 -4733.693921c -5.74  -3.23
iter:  20 01:14:10 -4733.699514c -5.45  -3.42
iter:  21 01:14:58 -4733.694862c -6.33  -3.50
iter:  22 01:15:47 -4733.694499c -5.65  -3.60
iter:  23 01:16:36 -4733.694674c -6.08  -3.90
iter:  24 01:17:25 -4733.695401c -6.76  -4.00c
iter:  25 01:18:14 -4733.694269c -6.62  -4.02c
iter:  26 01:19:03 -4733.694512c -7.70c -4.14c

Converged after 26 iterations.

Dipole moment: (1.449659, -23.164672, 0.154593) |e|*Ang

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

Kinetic:       +553.128967
Potential:     -572.046129
External:        +0.000000
XC:            -4713.639629
Entropy (-ST):   -0.731524
Local:           -0.771960
--------------------------
Free energy:   -4734.060274
Extrapolated:  -4733.694512

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.02291    1.83348
  0   359      0.08923    1.70025
  0   360      0.17802    1.40015
  0   361      0.30928    0.77165

  1   358      0.08037    1.72213
  1   359      0.13438    1.56630
  1   360      0.19892    1.30893
  1   361      0.27121    0.95791


Fermi level: 0.26279

No gap

Forces in eV/Ang:
  0 Cu   -0.00883    0.13204    0.11382
  1 Cu   -0.06761    0.12988   -0.08191
  2 Cu   -0.02079    0.05518   -0.12183
  3 Cu   -0.10588    0.02687   -0.10264
  4 Cu   -0.01494    0.01161    0.13404
  5 Cu    0.00283    0.01607    0.09816
  6 Cu    0.07257    0.05602    0.17500
  7 Cu   -0.15440    0.02022    0.07499
  8 Cu    0.00011   -0.05198    0.31645
  9 Cu   -0.14687    0.02445   -0.31433
 10 Cu    0.02906   -0.03463    0.07112
 11 Cu   -0.01045   -0.20258    0.05343
 12 Cu    0.00378    0.05402    0.10921
 13 Cu   -0.01412    0.04436   -0.32014
 14 Cu    0.01148   -0.01705   -0.00419
 15 Cu   -0.00186   -0.01231    0.08767
 16 Cu    0.00971   -0.05118   -0.05440
 17 Cu   -0.05641    0.08348    0.10648
 18 Cu    0.00946   -0.59865   -0.50837
 19 Cu   -0.08377   -0.24615   -0.06305
 20 Cu    0.03530   -0.10107    0.22825
 21 Cu    0.15466    0.16414   -0.10954
 22 Cu    0.05642    0.07943   -0.03864
 23 Cu    0.07361   -0.02968    0.08307
 24 Cu   -0.04212   -0.03215    0.14506
 25 Cu    0.01333   -0.09029    0.12105
 26 Cu   -0.03536    0.24826   -0.10130
 27 Cu    0.03625    0.04216    0.09263
 28 Cu    0.12819    0.18555   -0.19795
 29 Cu    0.08493    0.17091   -0.10362
 30 Cu   -0.09328   -0.52279   -0.42101
 31 Cu   -0.01640    0.34499    0.07594
 32 Cu   -0.14467   -0.04701   -0.05287
 33 Cu    0.15590    0.09224    0.17722
 34 Cu   -0.09578    0.01019    0.11830
 35 Cu   -0.01850   -0.07458    0.00578
 36 Cu    0.01587    0.10929    0.15602
 37 Cu   -0.00060    0.05864    0.19916
 38 Cu   -0.01925   -0.09608    0.24368
 39 Cu    0.03467   -0.26069   -0.02098
 40 Cu   -0.02819   -0.13002    0.09312
 41 Cu    0.02589   -0.03715   -0.06114
 42 Cu    0.02202    0.14067   -0.35579
 43 Cu   -0.05280   -0.13518   -0.02263
 44 Cu   -0.02851   -0.12210   -0.18465
 45 Cu   -0.02599   -0.00500    0.16272
 46 Cu   -0.09916   -0.08320   -0.00956
 47 Cu   -0.01159    0.00633    0.20492
 48 Cu   -0.00916   -0.06455    0.14293
 49 Cu   -0.02137   -0.15083   -0.00031
 50 Cu    0.00584    0.14159   -0.05707
 51 Cu    0.02799    0.18423   -0.04648
 52 Cu    0.08250   -0.03128   -0.05175
 53 Cu   -0.03679    0.02910    0.17018
 54 Cl   -0.27123    0.03440   -0.05191
 55 Cl    0.06558   -0.18762    0.29687
 56 Cl    0.02454   -1.05006   -0.51316
 57 Cl    0.02711    0.05132   -0.20638
 58 Cl   -0.02632    0.11373    0.05098
 59 Cl   -0.30956    0.94484   -0.01339
 60 Cl    0.29362   -0.14486   -0.10490
 61 Cl   -0.59153    4.53634    3.83831
 62 Cl    0.60591   -4.44107   -3.68644
 63 Cl   -0.40388    0.57189    0.18073
 64 Cl    0.27229   -0.37231   -0.34177
 65 Cl   -0.30362    0.09958   -0.62176
 66 Cl    0.12639   -0.24145    0.05297
 67 Cl    0.42850    0.41667    0.73802
 68 Cl   -0.02316    0.29741    0.50533
 69 Cl    0.31556   -0.02874   -0.04373
 70 Cl    0.06630   -0.20374   -0.83161
 71 Cl    0.06849    0.14821    0.32547

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.793097    1.753404    9.448242    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572681    0.435952   11.690881    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.092308    0.611068   11.716504    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884100    1.803352   13.668962    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.540534    0.526991   15.440503    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195334    0.491180   15.455688    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.874816    1.869038   17.219797    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.525495    0.744206   19.054252    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.107878    0.413704   19.054070    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.649631    3.013499   11.819889    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.548073    3.183034   15.408760    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.674053    3.384110   19.069848    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.051544    1.598423   10.010467    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.779973    0.495722   11.853339    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115576    1.809041   13.625811    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.780205    0.520101   15.407246    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.045882    1.911950   17.289134    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.720612    0.513937   19.276168    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.475992    2.141861    9.887971    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.500119    4.598241    9.591416    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.160689    3.180846   11.661304    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.702422    3.088413   11.843359    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.432686    1.821228   13.620630    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.461266    4.486869   13.548819    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.200222    3.156281   15.401449    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.786202    3.163656   15.366386    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.505619    1.764060   17.336083    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.507348    4.318341   17.362445    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.199018    2.993491   19.356349    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.860562    3.044272   19.394472    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.891349    4.430045    9.842266    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.798201    6.932741    9.788879    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.582319    5.747406   11.754330    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.172607    5.735858   11.642742    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.899482    4.444654   13.549307    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.891919    7.056000   13.613607    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.562617    5.744293   15.366614    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.174331    5.739079   15.425320    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.904763    4.534353   17.269988    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.821897    7.184023   17.367968    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.576070    5.900218   19.484899    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.177364    5.653413   19.158013    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.023112    4.171623   10.102704    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.013053    7.329420    9.936422    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.770013    5.836720   11.707043    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.104533    4.442868   13.500157    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.089536    7.070643   13.587584    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804232    5.735036   15.368409    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.103893    4.492347   17.282469    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.146444    7.034828   17.347281    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.833140    5.602347   19.176541    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.370358    7.078980    9.785349    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.459089    7.074807   13.614595    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.476817    6.999444   17.233053    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.369760    4.287970   23.041207    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.072746    4.076347    6.889579    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.683979    5.585395    5.438308    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.279018    2.445936   20.939310    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.454839    5.244291   22.036543    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.693041   -0.316061    5.820453    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.845959    5.657203    8.547170    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.731869    1.507650   25.534485    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.707262    7.917515   24.321094    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.636548    0.602503    7.112527    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.524916    6.259142    7.308687    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.345307    1.445995   21.065935    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.889580    4.070683   23.647675    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.172655    3.428111    7.845926    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.471131    0.842288    8.039321    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.734685    7.230526   20.778560    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.888965    5.946201   21.939076    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.180018    2.318363    7.964088    ( 0.0000,  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 01:20:22 -4735.039954  -1.95
iter:   2 01:21:11 -4734.324961  -2.77  -2.16
iter:   3 01:22:00 -4734.150688  -3.51  -2.30
iter:   4 01:22:48 -4734.055485c -3.95  -2.42
iter:   5 01:23:37 -4734.157108c -3.28  -2.47
iter:   6 01:24:25 -4733.913993c -3.28  -2.48
iter:   7 01:25:14 -4733.911186c -4.34  -2.94
iter:   8 01:26:03 -4733.874214c -3.96  -2.92
iter:   9 01:26:52 -4733.875545c -4.98  -3.06
iter:  10 01:27:41 -4733.880901c -4.68  -3.21
iter:  11 01:28:29 -4733.882392c -5.64  -3.35
iter:  12 01:29:19 -4733.874027c -5.60  -3.34
iter:  13 01:30:08 -4733.875895c -5.82  -3.50
iter:  14 01:30:56 -4733.875429c -4.93  -3.58
iter:  15 01:31:45 -4733.873304c -5.97  -3.77
iter:  16 01:32:33 -4733.873464c -5.28  -3.84
iter:  17 01:33:22 -4733.873411c -6.62  -4.17c
iter:  18 01:34:11 -4733.873821c -7.02  -4.32c
iter:  19 01:35:00 -4733.873470c -7.21  -4.39c
iter:  20 01:35:49 -4733.873767c -7.46c -4.49c

Converged after 20 iterations.

Dipole moment: (1.299636, -19.873130, 0.069974) |e|*Ang

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

Kinetic:       +545.316440
Potential:     -566.236484
External:        +0.000000
XC:            -4711.786214
Entropy (-ST):   -0.730492
Local:           -0.802263
--------------------------
Free energy:   -4734.239012
Extrapolated:  -4733.873767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.01560    1.81865
  0   359      0.08039    1.67982
  0   360      0.15995    1.40613
  0   361      0.28855    0.79111

  1   358      0.06755    1.71286
  1   359      0.11594    1.57236
  1   360      0.17905    1.32346
  1   361      0.25655    0.94805


Fermi level: 0.24615

No gap

Forces in eV/Ang:
  0 Cu   -0.03125    0.06268    0.15120
  1 Cu   -0.06051    0.07101   -0.02006
  2 Cu    0.02745    0.05748   -0.13095
  3 Cu   -0.08492    0.01067   -0.16690
  4 Cu   -0.00636   -0.01244    0.23871
  5 Cu   -0.02357   -0.01066    0.15815
  6 Cu    0.05904    0.07438    0.19092
  7 Cu   -0.12588   -0.02459    0.09338
  8 Cu   -0.01906   -0.05274    0.34413
  9 Cu   -0.16709    0.03452   -0.37354
 10 Cu    0.04409   -0.00159    0.12329
 11 Cu    0.00414   -0.21571    0.06701
 12 Cu   -0.01853    0.13302    0.13285
 13 Cu   -0.04166   -0.00034   -0.24984
 14 Cu    0.01539   -0.00659   -0.14997
 15 Cu    0.00867   -0.02121    0.16755
 16 Cu    0.06130    0.01471   -0.08515
 17 Cu   -0.03315    0.02525   -0.01442
 18 Cu    0.05471   -0.52644   -0.19567
 19 Cu   -0.05831   -0.10649    0.02238
 20 Cu   -0.05636   -0.01722    0.16493
 21 Cu    0.20902    0.12131   -0.17271
 22 Cu    0.03602    0.04550   -0.12373
 23 Cu    0.04552   -0.00694    0.07251
 24 Cu   -0.04892   -0.01758    0.19504
 25 Cu    0.00484   -0.05556    0.20991
 26 Cu   -0.07558    0.21880   -0.09393
 27 Cu    0.01190    0.06056    0.14760
 28 Cu    0.17979    0.14806   -0.27268
 29 Cu   -0.04489    0.28425   -0.23246
 30 Cu   -0.03000   -0.27219    0.13559
 31 Cu   -0.00873    0.22242    0.17257
 32 Cu   -0.12543   -0.08690   -0.07638
 33 Cu    0.08597    0.02473    0.03697
 34 Cu   -0.07568   -0.00525    0.05010
 35 Cu   -0.00703   -0.05985   -0.11150
 36 Cu   -0.02625    0.11396    0.24411
 37 Cu    0.03036    0.07292    0.20108
 38 Cu   -0.02579   -0.04352    0.26618
 39 Cu    0.03838   -0.32148   -0.01830
 40 Cu   -0.01822   -0.18559    0.14513
 41 Cu    0.00642   -0.03494   -0.07754
 42 Cu   -0.03773    0.10841   -0.28621
 43 Cu   -0.09876   -0.07701   -0.00346
 44 Cu   -0.00931   -0.11528   -0.22158
 45 Cu   -0.01543   -0.00649    0.06340
 46 Cu   -0.09949   -0.07037   -0.13465
 47 Cu    0.00000   -0.01008    0.27974
 48 Cu    0.00831   -0.03371    0.10587
 49 Cu   -0.07011   -0.17326    0.04015
 50 Cu    0.02073    0.16192   -0.10126
 51 Cu    0.04984    0.15464    0.01938
 52 Cu    0.08834   -0.01588   -0.11824
 53 Cu    0.00487    0.02285    0.17583
 54 Cl   -0.32469    0.08254   -0.12229
 55 Cl    0.06759   -0.10450    0.34731
 56 Cl   -0.08952   -0.20688   -0.39400
 57 Cl    0.17334    0.09727   -0.10633
 58 Cl    0.00518   -0.00289    0.20223
 59 Cl   -0.25294    0.12178   -0.21403
 60 Cl    0.24068   -0.00924   -0.23289
 61 Cl   -0.30144    2.15931    1.94571
 62 Cl    0.31081   -2.05281   -1.82863
 63 Cl   -0.27928    0.33901    0.22876
 64 Cl    0.25377   -0.25730   -0.44458
 65 Cl   -0.40575    0.09853   -0.55298
 66 Cl    0.07892   -0.09487   -0.13548
 67 Cl    0.56718    0.30458    0.44501
 68 Cl   -0.04502    0.05515    0.40083
 69 Cl    0.38975   -0.04805   -0.03982
 70 Cl    0.07572   -0.29670   -0.82337
 71 Cl   -0.00989    0.15656    0.30295

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.778576    1.759201    9.477487    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.567951    0.429880   11.711776    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.110216    0.628331   11.695477    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.877325    1.802763   13.633087    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.543036    0.518927   15.492303    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.181798    0.478758   15.481954    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.878391    1.881962   17.263092    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.506615    0.706817   19.070688    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.094616    0.410321   19.160384    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.618800    3.014357   11.749442    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.563257    3.196814   15.428932    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.684495    3.349169   19.060169    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.048829    1.633845   10.054687    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.763040    0.480807   11.835538    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117612    1.810098   13.574214    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.784186    0.513190   15.444194    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.073267    1.926721   17.278645    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.729692    0.505719   19.211103    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.496111    2.077589    9.956601    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.494234    4.632984    9.596046    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.138377    3.195876   11.681577    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.744667    3.100592   11.811939    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.433380    1.823958   13.588916    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.463880    4.489270   13.559655    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.188820    3.159751   15.435935    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.782188    3.164368   15.416556    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.480377    1.775789   17.328000    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495638    4.334545   17.399885    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.243887    2.998476   19.275508    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.836289    3.103429   19.309623    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.881621    4.433744    9.981162    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.791613    6.936633    9.850076    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.556215    5.724630   11.742234    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.186705    5.730440   11.623525    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.890651    4.440009   13.542403    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.893903    7.046134   13.572322    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.549062    5.766638   15.415237    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187054    5.753294   15.445835    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.896542    4.547763   17.326999    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.827528    7.118859   17.369850    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.572432    5.860014   19.522734    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.175365    5.661392   19.147760    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.004937    4.200196   10.043873    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.986150    7.301519    9.943213    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.769218    5.815368   11.654212    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.103200    4.438948   13.489691    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.068687    7.059159   13.540688    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806075    5.726038   15.422682    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.121036    4.493657   17.298259    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.117008    7.011759   17.378523    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.843900    5.636437   19.138372    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.385435    7.113460    9.823160    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.478457    7.074651   13.584795    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.492551    7.007207   17.274887    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.295107    4.309000   22.946524    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.121204    4.096809    7.002099    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.642400    5.625529    5.329491    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.226814    2.447761   20.967009    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.427147    5.292294   22.046523    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.635816   -0.322469    5.793779    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.910619    5.683581    8.494138    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.729972    1.567480   25.502592    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.713952    7.874552   24.149375    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.602832    0.600039    7.225210    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.557130    6.235976    7.200821    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.229707    1.506828   21.007989    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.930231    4.047907   23.605278    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.288044    3.429635    7.940634    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.462023    0.754062    8.104046    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.861309    7.245861   20.794092    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.872685    5.821541   21.783530    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.159238    2.340851    8.046790    ( 0.0000,  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 01:37:07 -4753.780723  -0.97
iter:   2 01:37:55 -4799.200877  -0.94  -1.50
iter:   3 01:38:44 -4759.245280  -1.04  -1.31
iter:   4 01:39:33 -4737.654626  -2.13  -1.56
iter:   5 01:40:22 -4736.168484  -2.56  -2.04
iter:   6 01:41:10 -4735.820843  -3.24  -2.09
iter:   7 01:41:58 -4735.199692  -2.29  -2.12
iter:   8 01:42:46 -4735.107403  -3.87  -2.30
iter:   9 01:43:35 -4735.030434c -3.01  -2.31
iter:  10 01:44:24 -4734.816746c -2.85  -2.35
iter:  11 01:45:11 -4734.760395c -3.87  -2.66
iter:  12 01:46:00 -4734.752881c -4.44  -2.76
iter:  13 01:46:48 -4734.744055c -3.66  -2.82
iter:  14 01:47:37 -4734.745027c -4.69  -2.96
iter:  15 01:48:25 -4734.735631c -4.79  -3.12
iter:  16 01:49:14 -4734.738039c -4.40  -3.14
iter:  17 01:50:02 -4734.732870c -5.21  -3.35
iter:  18 01:50:50 -4734.732656c -5.55  -3.37
iter:  19 01:51:39 -4734.733375c -5.44  -3.67
iter:  20 01:52:27 -4734.731906c -6.14  -3.77
iter:  21 01:53:15 -4734.732704c -6.78  -3.88
iter:  22 01:54:04 -4734.732751c -6.17  -3.89
iter:  23 01:54:52 -4734.732422c -7.22  -3.96
iter:  24 01:55:40 -4734.731993c -6.99  -4.05c
iter:  25 01:56:28 -4734.732366c -7.23  -4.11c
iter:  26 01:57:16 -4734.731968c -7.36  -4.22c
iter:  27 01:58:05 -4734.732353c -6.53  -4.22c
iter:  28 01:58:54 -4734.732401c -7.71c -4.58c

Converged after 28 iterations.

Dipole moment: (3.944744, -18.822678, 0.072754) |e|*Ang

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

Kinetic:       +543.325786
Potential:     -565.042006
External:        +0.000000
XC:            -4711.921479
Entropy (-ST):   -0.692992
Local:           -0.748205
--------------------------
Free energy:   -4735.078896
Extrapolated:  -4734.732401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.03607    1.90964
  0   359      0.07918    1.73941
  0   360      0.17495    1.43848
  0   361      0.32752    0.71555

  1   358      0.07124    1.75690
  1   359      0.12326    1.62233
  1   360      0.20111    1.32706
  1   361      0.27183    0.98594


Fermi level: 0.26902

No gap

Forces in eV/Ang:
  0 Cu   -0.00971    0.07999    0.13735
  1 Cu   -0.02799    0.13351   -0.06971
  2 Cu   -0.12383    0.00085    0.00374
  3 Cu   -0.09811    0.02560    0.05380
  4 Cu   -0.00975    0.05806   -0.10454
  5 Cu    0.03936    0.06299   -0.05055
  6 Cu    0.05267   -0.04641    0.07145
  7 Cu   -0.21780    0.04239    0.04512
  8 Cu    0.02342   -0.06954    0.08842
  9 Cu   -0.03762    0.02087   -0.00348
 10 Cu   -0.00806   -0.07308   -0.03851
 11 Cu   -0.10962   -0.30108    0.27715
 12 Cu    0.01669   -0.16425    0.38191
 13 Cu    0.01049    0.02854   -0.17230
 14 Cu   -0.00758   -0.03510    0.24985
 15 Cu   -0.03003    0.01270   -0.08928
 16 Cu   -0.04012   -0.19871    0.04579
 17 Cu   -0.04336    0.10648    0.08535
 18 Cu   -0.08809   -0.23901   -0.35971
 19 Cu   -0.12954   -0.35013   -0.09070
 20 Cu    0.24113   -0.22202    0.24435
 21 Cu   -0.07027    0.18714    0.05083
 22 Cu    0.06943    0.08136    0.12712
 23 Cu    0.08763   -0.04413    0.08364
 24 Cu   -0.01439   -0.04971   -0.01193
 25 Cu    0.01981   -0.11419   -0.06965
 26 Cu    0.04312    0.04423   -0.09123
 27 Cu    0.05143    0.06367   -0.11439
 28 Cu   -0.02462    0.23114   -0.06438
 29 Cu    0.26723   -0.00466    0.03766
 30 Cu   -0.16596   -0.34885   -0.66682
 31 Cu   -0.00776    0.27491   -0.03807
 32 Cu   -0.12856   -0.00285    0.03627
 33 Cu    0.17568    0.14560    0.33018
 34 Cu   -0.09704    0.03992    0.14621
 35 Cu   -0.04749   -0.06222    0.19018
 36 Cu    0.07163    0.05564   -0.06295
 37 Cu   -0.05357    0.01622    0.09185
 38 Cu    0.03201   -0.14037   -0.03038
 39 Cu   -0.01448   -0.03324    0.01179
 40 Cu   -0.05020   -0.03320   -0.28862
 41 Cu    0.07673    0.09727    0.15458
 42 Cu    0.07117    0.19506   -0.45304
 43 Cu    0.02800   -0.42491    0.08686
 44 Cu   -0.05654   -0.11690   -0.02587
 45 Cu   -0.03363    0.00193    0.26987
 46 Cu   -0.03697   -0.06617    0.19134
 47 Cu   -0.02684    0.04732   -0.00052
 48 Cu   -0.01766   -0.09775    0.09910
 49 Cu    0.04932    0.07757   -0.00221
 50 Cu   -0.03338    0.12198    0.12292
 51 Cu   -0.04121    0.11361   -0.17482
 52 Cu    0.02586   -0.04620    0.09118
 53 Cu   -0.05596    0.10642    0.13019
 54 Cl   -0.08217   -0.11556    0.09339
 55 Cl    0.15792   -0.25047    0.10296
 56 Cl   -0.00606   -0.72925   -0.44408
 57 Cl   -0.13021    0.00172   -0.41105
 58 Cl    0.12499   -0.23625    0.44198
 59 Cl   -0.22470    0.63167   -0.09008
 60 Cl    0.36012   -0.23537    0.01754
 61 Cl    0.09526   -0.56359   -0.32821
 62 Cl   -0.07599    0.55855    0.39837
 63 Cl   -0.42018    0.28840    0.13583
 64 Cl    0.17379   -0.04015   -0.16536
 65 Cl   -0.09722    0.14749   -0.38413
 66 Cl   -0.02289    0.05753   -0.27070
 67 Cl    0.29321    0.42441    0.63098
 68 Cl    0.00007    0.51870    0.05885
 69 Cl    0.15250   -0.05186   -0.10913
 70 Cl    0.02604    0.10046   -0.46219
 71 Cl    0.17337    0.28139   -0.11847

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.767104    1.764177    9.479352    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.563349    0.433366   11.710831    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.104249    0.637811   11.682108    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.866084    1.802745   13.620286    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.541551    0.520605   15.500935    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.179278    0.476951   15.484105    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.882267    1.883705   17.282873    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.477281    0.703396   19.072888    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.086714    0.391374   19.198343    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.603673    3.011077   11.715479    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.568073    3.198605   15.427830    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.683792    3.314409   19.074435    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.045834    1.628261   10.107619    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.755211    0.472217   11.815841    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.118282    1.806590   13.570018    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.782411    0.511242   15.446943    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.080871    1.918645   17.275995    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.726797    0.510498   19.188829    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.497883    2.047522    9.965248    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.480860    4.627893    9.573655    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.145555    3.186796   11.707235    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.755946    3.120314   11.804610    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.436525    1.830876   13.583065    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.470843    4.488524   13.564238    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.182755    3.157394   15.444842    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.781546    3.155842   15.426864    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.473535    1.778296   17.313999    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495220    4.342166   17.404223    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.263504    3.014543   19.233769    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.846750    3.126978   19.279302    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.863608    4.410994    9.990166    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.784553    6.953579    9.865247    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.532842    5.712812   11.736619    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.206938    5.739427   11.635355    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.879160    4.441431   13.543208    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.891350    7.035467   13.565810    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.547467    5.782247   15.422762    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187884    5.761330   15.455946    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.895480    4.546347   17.343368    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.825174    7.092687   17.369729    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.567446    5.840978   19.534886    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.179692    5.668483   19.152687    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.997221    4.220458    9.977393    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.971093    7.261874    9.948480    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.763293    5.799339   11.622680    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.099254    4.437028   13.498775    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.054966    7.047459   13.531974    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805382    5.725409   15.438807    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.127628    4.488014   17.309160    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.107728    7.008348   17.393802    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.846838    5.657908   19.133962    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.383608    7.137419    9.814897    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.487915    7.070243   13.575429    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.496290    7.019843   17.299429    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.221305    4.304828   22.975152    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.182499    4.120602    7.021600    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.611172    5.592107    5.134791    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.242068    2.466365   20.944105    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.409894    5.219070   22.133217    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.578545   -0.313058    5.684795    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.001889    5.675986    8.481870    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.737498    1.535506   25.618722    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.712570    7.912771   24.234956    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.546297    0.622433    7.256604    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.586874    6.245712    7.101578    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.210291    1.537971   20.970072    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.949960    4.045612   23.648398    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.380490    3.476355    8.021787    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.460132    0.766254    8.134496    ( 0.0000,  0.0000,  0.0000)
  69 Cl     3.957968    7.249424   20.790940    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.879141    5.828394   21.705400    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.166919    2.348566    8.068726    ( 0.0000,  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 02:00:11 -4739.952682  -1.58
iter:   2 02:01:00 -4744.748611  -1.81  -1.85
iter:   3 02:01:48 -4736.444635  -2.28  -1.73
iter:   4 02:02:35 -4735.886395  -3.21  -2.18
iter:   5 02:03:23 -4735.437244  -3.70  -2.28
iter:   6 02:04:11 -4735.361813  -3.51  -2.44
iter:   7 02:04:59 -4735.247526c -3.69  -2.50
iter:   8 02:05:47 -4735.217214c -3.59  -2.75
iter:   9 02:06:35 -4735.216876c -4.55  -2.90
iter:  10 02:07:23 -4735.215388c -3.82  -2.96
iter:  11 02:08:12 -4735.217194c -4.88  -3.19
iter:  12 02:09:00 -4735.215777c -4.94  -3.19
iter:  13 02:09:48 -4735.204697c -4.43  -3.17
iter:  14 02:10:36 -4735.205247c -5.79  -3.49
iter:  15 02:11:24 -4735.202393c -5.44  -3.60
iter:  16 02:12:12 -4735.202661c -5.88  -3.74
iter:  17 02:13:00 -4735.204361c -6.16  -3.92
iter:  18 02:13:48 -4735.202979c -6.28  -3.85
iter:  19 02:14:36 -4735.203178c -7.27  -4.15c
iter:  20 02:15:25 -4735.203096c -6.87  -4.26c
iter:  21 02:16:12 -4735.203339c -7.24  -4.39c
iter:  22 02:17:00 -4735.203220c -8.15c -4.34c

Converged after 22 iterations.

Dipole moment: (2.471466, -21.893977, 0.084636) |e|*Ang

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

Kinetic:       +545.986805
Potential:     -567.457515
External:        +0.000000
XC:            -4712.664091
Entropy (-ST):   -0.675782
Local:           -0.730528
--------------------------
Free energy:   -4735.541110
Extrapolated:  -4735.203220

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.04815    1.92158
  0   359      0.07258    1.75981
  0   360      0.17400    1.45313
  0   361      0.33135    0.71043

  1   358      0.06893    1.76741
  1   359      0.11760    1.64731
  1   360      0.21060    1.29647
  1   361      0.28123    0.95254


Fermi level: 0.27173

No gap

Forces in eV/Ang:
  0 Cu   -0.03323    0.05409    0.14269
  1 Cu    0.04106    0.04817    0.04859
  2 Cu   -0.10711   -0.08514    0.06313
  3 Cu   -0.05574    0.02091    0.09580
  4 Cu    0.01376    0.04009   -0.14451
  5 Cu    0.02411    0.06578   -0.07623
  6 Cu    0.02963   -0.08691   -0.00550
  7 Cu   -0.12395   -0.09323    0.12576
  8 Cu    0.01344    0.03629   -0.00051
  9 Cu    0.02955    0.10257    0.18628
 10 Cu   -0.02932   -0.07010   -0.00975
 11 Cu    0.01925   -0.11335    0.07062
 12 Cu    0.00828    0.07789   -0.13666
 13 Cu   -0.06711   -0.00947    0.05412
 14 Cu   -0.04376   -0.03071    0.23369
 15 Cu   -0.03194    0.00760   -0.11850
 16 Cu   -0.07876   -0.19483    0.01077
 17 Cu   -0.06025    0.06252    0.11263
 18 Cu   -0.07944   -0.03630   -0.12700
 19 Cu   -0.14887   -0.29294   -0.07574
 20 Cu    0.19134   -0.12638    0.14097
 21 Cu   -0.09958    0.16473   -0.01332
 22 Cu    0.06655    0.02103    0.13382
 23 Cu    0.04843   -0.03208    0.12307
 24 Cu   -0.00362   -0.02822   -0.06821
 25 Cu    0.02607   -0.07605   -0.08815
 26 Cu    0.07639   -0.00504   -0.06208
 27 Cu    0.07891    0.10623   -0.19630
 28 Cu   -0.08878    0.19116    0.03235
 29 Cu    0.23499   -0.04550    0.07105
 30 Cu   -0.10645   -0.02349   -0.20160
 31 Cu    0.04508    0.13859   -0.02928
 32 Cu   -0.04137   -0.01055    0.04340
 33 Cu    0.02240    0.03969    0.19562
 34 Cu   -0.05619    0.02946    0.11868
 35 Cu   -0.05636   -0.00841    0.18734
 36 Cu    0.06318   -0.03231   -0.06460
 37 Cu   -0.04264   -0.01660    0.06311
 38 Cu    0.00739   -0.19840   -0.04883
 39 Cu   -0.01575    0.06823    0.02155
 40 Cu   -0.08089    0.02679   -0.70458
 41 Cu    0.07500    0.12194    0.18735
 42 Cu   -0.00392    0.02434   -0.29760
 43 Cu    0.07375   -0.40674   -0.04137
 44 Cu   -0.06644   -0.11840    0.05627
 45 Cu   -0.02091   -0.00471    0.28093
 46 Cu    0.01216   -0.00529    0.18932
 47 Cu   -0.03898    0.04323   -0.02428
 48 Cu   -0.00200   -0.08312    0.06894
 49 Cu    0.09578    0.11381   -0.08375
 50 Cu   -0.07076    0.03577    0.13688
 51 Cu   -0.06792   -0.01059   -0.20335
 52 Cu   -0.02329   -0.02074    0.13487
 53 Cu   -0.10301    0.10332    0.02043
 54 Cl   -0.01641   -0.16689    0.16548
 55 Cl    0.19576   -0.16974   -0.04472
 56 Cl   -0.12022    0.35529   -0.04662
 57 Cl   -0.17983   -0.14981   -0.16124
 58 Cl   -0.09046    0.31022   -0.21210
 59 Cl   -0.04275   -0.46881   -0.31192
 60 Cl    0.25617    0.03401   -0.08946
 61 Cl    0.04578   -0.24662   -0.08114
 62 Cl   -0.03071    0.23708    0.15686
 63 Cl   -0.31185    0.13227    0.05559
 64 Cl    0.13714    0.02682    0.02493
 65 Cl   -0.02395    0.18323   -0.23993
 66 Cl    0.19081   -0.43922    0.40596
 67 Cl    0.33567    0.16956    0.19971
 68 Cl   -0.03583    0.26086   -0.15895
 69 Cl    0.06777   -0.03891   -0.13312
 70 Cl    0.02895    0.21040   -0.12048
 71 Cl    0.19752    0.29825    0.14238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.757218    1.766517    9.471657    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.562659    0.434318   11.705642    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.093966    0.638095   11.671399    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.857030    1.801866   13.613379    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.540283    0.523315   15.499724    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.179181    0.478728   15.482361    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.883930    1.880966   17.291521    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.455324    0.704464   19.079300    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.082260    0.377446   19.207238    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.597167    3.012612   11.700124    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567838    3.196886   15.426534    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.686283    3.293212   19.083155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.041006    1.631962   10.118695    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.746062    0.465111   11.806461    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116832    1.802169   13.571776    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.779713    0.510752   15.442097    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.081604    1.907567   17.275326    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.721452    0.511939   19.186763    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.494268    2.031482    9.961275    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.466908    4.616065    9.554026    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.154074    3.177655   11.721728    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.758993    3.138107   11.796494    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.439756    1.833358   13.579888    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.475219    4.488046   13.568782    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.179805    3.154547   15.444840    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.782522    3.148609   15.427431    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.473562    1.778554   17.302868    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499520    4.350933   17.397581    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.270813    3.031035   19.215853    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.861696    3.140363   19.271312    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.852190    4.400455    9.987637    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.780836    6.964600    9.864320    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.518611    5.705009   11.729932    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.215951    5.744568   11.641995    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.870142    4.443282   13.543932    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887634    7.029754   13.565304    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.548376    5.789043   15.423745    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186409    5.765405   15.463815    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.894507    4.537054   17.347856    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.822060    7.082535   17.370402    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.561099    5.828700   19.519837    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.184445    5.671896   19.158637    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.989086    4.222950    9.931056    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.962782    7.235311    9.940722    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.757165    5.786486   11.603146    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.096913    4.436191   13.510488    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.047809    7.041663   13.530052    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.803424    5.727227   15.445693    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.130326    4.481823   17.317054    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.106567    7.010096   17.398752    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.845419    5.671880   19.146144    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.375533    7.145346    9.791959    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.490524    7.067727   13.572419    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.494132    7.031913   17.311122    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.162002    4.284560   23.056066    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.237088    4.150833    6.992533    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.584209    5.591375    4.967809    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.275529    2.489883   20.925775    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.388051    5.137267   22.189819    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.538725   -0.352171    5.542659    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.080340    5.679364    8.470340    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.740154    1.510469   25.817131    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.713849    7.956866   24.376056    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.498942    0.643256    7.240534    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.612204    6.264948    7.023177    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.222035    1.552607   20.942573    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.972273    4.007670   23.772333    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.457757    3.510132    8.052809    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.459143    0.796632    8.141238    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.025169    7.246868   20.773700    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.893949    5.889730   21.676650    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.181453    2.347007    8.081346    ( 0.0000,  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 02:18:17 -4736.654771  -1.72
iter:   2 02:19:05 -4736.857346  -2.56  -2.17
iter:   3 02:19:54 -4736.016803  -3.73  -2.16
iter:   4 02:20:42 -4736.201014  -3.85  -2.34
iter:   5 02:21:31 -4736.638513  -2.85  -2.25
iter:   6 02:22:18 -4736.590049  -4.01  -2.12
iter:   7 02:23:06 -4735.611472  -3.39  -2.14
iter:   8 02:23:54 -4735.590565  -4.34  -2.62
iter:   9 02:24:43 -4735.628200c -3.85  -2.67
iter:  10 02:25:31 -4735.584680c -3.88  -2.59
iter:  11 02:26:19 -4735.499328c -3.98  -2.68
iter:  12 02:27:07 -4735.493398c -4.90  -3.08
iter:  13 02:27:55 -4735.497907c -4.77  -3.19
iter:  14 02:28:42 -4735.500152c -5.45  -3.13
iter:  15 02:29:30 -4735.511996c -4.58  -3.10
iter:  16 02:30:18 -4735.493317c -5.25  -3.05
iter:  17 02:31:06 -4735.491335c -5.70  -3.54
iter:  18 02:31:55 -4735.491140c -6.47  -3.75
iter:  19 02:32:43 -4735.491301c -6.08  -3.74
iter:  20 02:33:31 -4735.491376c -6.42  -3.97
iter:  21 02:34:20 -4735.490983c -7.03  -4.06c
iter:  22 02:35:08 -4735.491142c -6.93  -4.10c
iter:  23 02:35:57 -4735.491171c -7.57c -4.33c

Converged after 23 iterations.

Dipole moment: (0.675178, -25.343508, -0.000070) |e|*Ang

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

Kinetic:       +543.722908
Potential:     -565.969828
External:        +0.000000
XC:            -4712.173098
Entropy (-ST):   -0.676560
Local:           -0.732873
--------------------------
Free energy:   -4735.829451
Extrapolated:  -4735.491171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.07739    1.91699
  0   359      0.03621    1.76234
  0   360      0.13985    1.44910
  0   361      0.29514    0.71524

  1   358      0.03502    1.76481
  1   359      0.08401    1.64270
  1   360      0.17939    1.27835
  1   361      0.25149    0.92554


Fermi level: 0.23657

No gap

Forces in eV/Ang:
  0 Cu   -0.02064    0.07013    0.10271
  1 Cu    0.02403    0.01630    0.07870
  2 Cu   -0.06306   -0.13792    0.07053
  3 Cu   -0.01840    0.01981    0.10430
  4 Cu    0.02293    0.01560   -0.14412
  5 Cu    0.00375    0.05613   -0.07981
  6 Cu    0.01921   -0.09907   -0.03247
  7 Cu   -0.05785   -0.16173    0.15481
  8 Cu    0.03612    0.16912   -0.03530
  9 Cu    0.04661    0.13056    0.26020
 10 Cu   -0.02789   -0.06478    0.01401
 11 Cu    0.11537   -0.00131   -0.05834
 12 Cu   -0.01398    0.07809   -0.12937
 13 Cu   -0.07092   -0.00015    0.10821
 14 Cu   -0.06144   -0.01244    0.16751
 15 Cu   -0.02326   -0.00678   -0.11497
 16 Cu   -0.08918   -0.16479   -0.01590
 17 Cu   -0.06607    0.04808    0.12323
 18 Cu   -0.06990    0.10419    0.12180
 19 Cu   -0.14050   -0.22753   -0.05561
 20 Cu    0.12070   -0.04343    0.06488
 21 Cu   -0.10080    0.10009   -0.03633
 22 Cu    0.05108   -0.00765    0.11370
 23 Cu    0.01510   -0.02018    0.13083
 24 Cu   -0.00449   -0.01073   -0.08566
 25 Cu    0.02499   -0.04179   -0.07184
 26 Cu    0.07504   -0.00573   -0.01344
 27 Cu    0.08898    0.11279   -0.18389
 28 Cu   -0.08195    0.13312    0.05911
 29 Cu    0.14556   -0.05066    0.05487
 30 Cu   -0.08895    0.10369    0.08723
 31 Cu    0.08400    0.08889    0.01108
 32 Cu   -0.00673   -0.01473    0.04956
 33 Cu   -0.05984   -0.01765    0.11007
 34 Cu   -0.01390    0.01673    0.09286
 35 Cu   -0.05080    0.01847    0.15140
 36 Cu    0.04688   -0.08092   -0.04099
 37 Cu   -0.03388   -0.03309    0.04015
 38 Cu    0.01389   -0.18304   -0.03405
 39 Cu   -0.00672    0.09480    0.02742
 40 Cu   -0.05492    0.03530   -0.68987
 41 Cu    0.02858    0.10559    0.16096
 42 Cu   -0.01819    0.02423   -0.24721
 43 Cu    0.07649   -0.33031   -0.14222
 44 Cu   -0.06261   -0.09819    0.07216
 45 Cu   -0.01830   -0.00740    0.24443
 46 Cu    0.02383    0.01161    0.16324
 47 Cu   -0.03732    0.03773   -0.02238
 48 Cu   -0.00341   -0.04137    0.06037
 49 Cu    0.08605    0.09426   -0.12758
 50 Cu   -0.08456   -0.03945    0.09380
 51 Cu   -0.05431   -0.08121   -0.18398
 52 Cu   -0.04433   -0.01069    0.13833
 53 Cu   -0.11672    0.07716   -0.05123
 54 Cl   -0.07134   -0.12213    0.11821
 55 Cl    0.24233   -0.13823   -0.11749
 56 Cl   -0.05368   -0.01782   -0.11289
 57 Cl   -0.14318   -0.26075    0.04635
 58 Cl    0.07198   -0.01254    0.20836
 59 Cl   -0.10273   -0.02436   -0.17553
 60 Cl    0.12595    0.18064   -0.17001
 61 Cl    0.04492   -0.17154   -0.05923
 62 Cl   -0.01385    0.08804    0.07004
 63 Cl   -0.20316    0.00220    0.01866
 64 Cl    0.10218    0.06188    0.12046
 65 Cl   -0.03059    0.20329   -0.19381
 66 Cl   -0.02281   -0.04265   -0.10883
 67 Cl    0.35581   -0.01635   -0.02002
 68 Cl   -0.07551   -0.08105   -0.34114
 69 Cl    0.01277   -0.04987   -0.04140
 70 Cl    0.07893    0.15933   -0.09978
 71 Cl    0.17665    0.43354    0.10374

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.747332    1.768858    9.463962    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.561969    0.435269   11.700452    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.083682    0.638379   11.660690    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.847975    1.800986   13.606473    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.539014    0.526024   15.498514    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.179084    0.480506   15.480616    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.885593    1.878228   17.300168    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.433366    0.705533   19.085712    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.077805    0.363517   19.216133    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.590660    3.014146   11.684768    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567603    3.195167   15.425238    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.688774    3.272015   19.091876    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.036177    1.635662   10.129771    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.736914    0.458005   11.797081    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115382    1.797747   13.573534    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.777015    0.510262   15.437250    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.082337    1.896489   17.274657    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.716107    0.513380   19.184697    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.490653    2.015442    9.957301    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.452956    4.604236    9.534397    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.162592    3.168515   11.736220    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.762039    3.155899   11.788379    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.442986    1.835841   13.576712    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.479595    4.487569   13.573327    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.176855    3.151699   15.444839    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.783499    3.141376   15.427998    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.473590    1.778812   17.291736    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.503820    4.359701   17.390939    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.278123    3.047528   19.197937    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.876643    3.153748   19.263321    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.840772    4.389917    9.985107    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.777118    6.975621    9.863393    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.504380    5.697206   11.723244    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.224964    5.749709   11.648636    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.861124    4.445133   13.544655    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883918    7.024040   13.564798    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.549286    5.795839   15.424729    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184933    5.769480   15.471685    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.893535    4.527761   17.352344    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.818946    7.072384   17.371076    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.554751    5.816422   19.504788    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.189197    5.675309   19.164587    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.980951    4.225441    9.884720    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.954472    7.208747    9.932963    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.751038    5.773632   11.583612    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.094572    4.435354   13.522201    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.040651    7.035866   13.528130    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.801465    5.729045   15.452580    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.133023    4.475631   17.324949    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.105407    7.011844   17.403703    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.843999    5.685853   19.158326    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.367458    7.153273    9.769021    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.493133    7.065211   13.569409    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.491974    7.043982   17.322815    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.102698    4.264293   23.136980    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.291676    4.181065    6.963465    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.557247    5.590642    4.800827    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.308989    2.513401   20.907445    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.366209    5.055463   22.246421    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.498905   -0.391284    5.400523    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.158791    5.682743    8.458811    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.742810    1.485431   26.015540    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.715127    8.000961   24.517155    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.451586    0.664080    7.224463    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.637533    6.284185    6.944776    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.233778    1.567244   20.915075    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.994585    3.969728   23.896268    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.535025    3.543909    8.083831    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.458154    0.827010    8.147981    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.092369    7.244313   20.756460    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.908758    5.951066   21.647900    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.195987    2.345447    8.093967    ( 0.0000,  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 02:37:15 -4736.875257  -1.72
iter:   2 02:38:03 -4737.327620  -2.49  -2.15
iter:   3 02:38:51 -4736.086973  -3.55  -2.12
iter:   4 02:39:39 -4736.234231  -3.99  -2.37
iter:   5 02:40:28 -4737.552902  -2.87  -2.28
iter:   6 02:41:16 -4737.463926  -4.01  -1.98
iter:   7 02:42:05 -4735.799181  -3.53  -1.98
iter:   8 02:42:53 -4735.714234  -3.82  -2.48
iter:   9 02:43:41 -4735.803310c -3.81  -2.64
iter:  10 02:44:29 -4735.739863c -3.74  -2.51
iter:  11 02:45:17 -4735.605232c -3.67  -2.57
iter:  12 02:46:05 -4735.602002c -4.72  -3.02
iter:  13 02:46:53 -4735.598967c -4.73  -3.04
iter:  14 02:47:42 -4735.597858c -4.78  -3.15
iter:  15 02:48:30 -4735.594729c -5.43  -3.22
iter:  16 02:49:18 -4735.593240c -5.46  -3.42
iter:  17 02:50:06 -4735.594036c -6.06  -3.58
iter:  18 02:50:54 -4735.593601c -5.60  -3.59
iter:  19 02:51:42 -4735.593003c -5.83  -3.60
iter:  20 02:52:30 -4735.592895c -6.53  -3.84
iter:  21 02:53:18 -4735.592745c -6.41  -3.95
iter:  22 02:54:06 -4735.592972c -6.90  -4.23c
iter:  23 02:54:54 -4735.592751c -7.01  -4.14c
iter:  24 02:55:42 -4735.592797c -7.31  -4.21c
iter:  25 02:56:31 -4735.592888c -7.27  -4.45c
iter:  26 02:57:20 -4735.592780c -7.41c -4.44c

Converged after 26 iterations.

Dipole moment: (-1.314184, -28.385809, -0.084371) |e|*Ang

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

Kinetic:       +543.044505
Potential:     -565.702651
External:        +0.000000
XC:            -4711.848577
Entropy (-ST):   -0.683016
Local:           -0.744549
--------------------------
Free energy:   -4735.934288
Extrapolated:  -4735.592780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.10099    1.90739
  0   359      0.00015    1.76446
  0   360      0.10557    1.44602
  0   361      0.25843    0.72290

  1   358      0.00155    1.76153
  1   359      0.05197    1.63381
  1   360      0.14677    1.26708
  1   361      0.22132    0.90134


Fermi level: 0.20152

No gap

Forces in eV/Ang:
  0 Cu   -0.00510    0.08851    0.06672
  1 Cu    0.00575   -0.01176    0.10707
  2 Cu   -0.01924   -0.18702    0.08021
  3 Cu    0.01828    0.01945    0.11407
  4 Cu    0.03233   -0.00815   -0.14259
  5 Cu   -0.01684    0.04476   -0.08228
  6 Cu    0.00759   -0.11022   -0.06715
  7 Cu    0.01565   -0.23655    0.18509
  8 Cu    0.08705    0.32051   -0.08920
  9 Cu    0.06686    0.15208    0.34068
 10 Cu   -0.02911   -0.06174    0.03673
 11 Cu    0.22251    0.11730   -0.18692
 12 Cu   -0.03849    0.07961   -0.12325
 13 Cu   -0.07448    0.01077    0.16099
 14 Cu   -0.07866    0.00818    0.10512
 15 Cu   -0.01435   -0.02024   -0.10862
 16 Cu   -0.09990   -0.13439   -0.04913
 17 Cu   -0.06989    0.02759    0.13370
 18 Cu   -0.05839    0.26485    0.41084
 19 Cu   -0.11202   -0.16459   -0.01751
 20 Cu    0.05092    0.03523   -0.00862
 21 Cu   -0.10378    0.02900   -0.05504
 22 Cu    0.03879   -0.03789    0.09725
 23 Cu   -0.01444   -0.00961    0.13585
 24 Cu   -0.00413    0.00436   -0.10119
 25 Cu    0.02599   -0.00800   -0.05471
 26 Cu    0.07526   -0.00672    0.03020
 27 Cu    0.09965    0.11740   -0.17274
 28 Cu   -0.07586    0.07923    0.09847
 29 Cu    0.03922   -0.04901    0.03257
 30 Cu   -0.09454    0.20852    0.35507
 31 Cu    0.12465    0.05605    0.05921
 32 Cu    0.02495   -0.01760    0.05747
 33 Cu   -0.13922   -0.07240    0.03585
 34 Cu    0.02612    0.00113    0.06742
 35 Cu   -0.04595    0.04836    0.11819
 36 Cu    0.02874   -0.13057   -0.01805
 37 Cu   -0.02525   -0.04746    0.01740
 38 Cu    0.02075   -0.16600   -0.02335
 39 Cu    0.00134    0.12621    0.03346
 40 Cu   -0.02398    0.04318   -0.66504
 41 Cu   -0.02186    0.09230    0.14717
 42 Cu   -0.02707    0.03186   -0.19475
 43 Cu    0.08836   -0.24774   -0.23860
 44 Cu   -0.05882   -0.07562    0.09224
 45 Cu   -0.01555   -0.01144    0.21167
 46 Cu    0.03966    0.02889    0.14405
 47 Cu   -0.03285    0.03401   -0.02247
 48 Cu   -0.00532    0.00333    0.04169
 49 Cu    0.07658    0.07521   -0.17811
 50 Cu   -0.10048   -0.12261    0.05844
 51 Cu   -0.03624   -0.14183   -0.15859
 52 Cu   -0.06587    0.00119    0.14666
 53 Cu   -0.13162    0.04833   -0.12727
 54 Cl   -0.10389   -0.04465    0.03914
 55 Cl    0.29033   -0.10530   -0.18281
 56 Cl    0.03889   -0.53829   -0.21100
 57 Cl   -0.10190   -0.34687    0.27147
 58 Cl    0.27654   -0.29469    0.69230
 59 Cl   -0.16336    0.47220    0.03836
 60 Cl   -0.03797    0.30335   -0.23773
 61 Cl    0.03363   -0.07282   -0.02490
 62 Cl   -0.01176    0.01192    0.02182
 63 Cl   -0.05815   -0.12236   -0.00715
 64 Cl    0.08771    0.08784    0.21304
 65 Cl   -0.04397    0.22375   -0.13886
 66 Cl   -0.23400    0.28174   -0.61602
 67 Cl    0.39537   -0.18488   -0.21945
 68 Cl   -0.10546   -0.41069   -0.56487
 69 Cl   -0.05941   -0.11192    0.08641
 70 Cl    0.08813    0.12937   -0.07103
 71 Cl    0.13458    0.59527    0.05422

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.733753    1.787060    9.501117    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.560767    0.441967   11.717345    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.065950    0.607988   11.665882    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.831703    1.802220   13.610844    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.541812    0.531814   15.478240    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.177876    0.492556   15.467777    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.887037    1.856000   17.311299    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.394032    0.657631   19.136534    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.088745    0.390022   19.242188    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.580357    3.039796   11.705129    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.565090    3.182809   15.428389    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.709626    3.223877   19.098882    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.023552    1.664337   10.143397    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.714152    0.445036   11.805173    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.103777    1.791368   13.601402    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.771830    0.508578   15.416503    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.079006    1.852300   17.270930    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.703672    0.518856   19.184019    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.476346    1.983766    9.991839    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.413705    4.549465    9.533693    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.187233    3.148849   11.788474    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.763109    3.196181   11.781584    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.458498    1.836418   13.591761    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.489568    4.482584   13.608817    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.170374    3.146029   15.435824    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.790349    3.125562   15.427337    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.483617    1.780486   17.267467    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.521697    4.400801   17.347644    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.283034    3.105659   19.158625    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.906789    3.180248   19.231400    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.809992    4.389911   10.033178    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.787363    7.014107    9.886018    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.477375    5.681674   11.730399    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.228650    5.755529   11.690238    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.844393    4.450152   13.564845    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.870822    7.019760   13.587909    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.557461    5.794952   15.425908    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.179753    5.774001   15.489790    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.892287    4.484675   17.353065    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.817033    7.063117   17.365863    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.540655    5.783361   19.378072    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.196439    5.703507   19.198793    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.969139    4.260621    9.767056    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.955401    7.110264    9.893407    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.735722    5.735964   11.575416    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.088903    4.433247   13.585712    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.033695    7.027716   13.555043    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.793308    5.739233   15.466684    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.139514    4.460608   17.342096    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.109373    7.030165   17.388973    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.827139    5.717228   19.189026    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.353405    7.147412    9.724921    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492912    7.059841   13.589338    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.474240    7.082930   17.331627    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.032928    4.223226   23.217019    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.391491    4.161670    6.932000    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.529972    5.537781    4.609877    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.324455    2.504074   20.923920    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.378553    4.966080   22.382090    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.427636   -0.378604    5.245576    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.258042    5.722300    8.381800    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.755420    1.477175   26.161814    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.709591    8.049001   24.613292    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.359043    0.689065    7.218112    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.697604    6.294640    6.850197    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.171104    1.618606   20.855529    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.006759    3.914236   23.959466    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.707530    3.584854    8.110895    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.438356    0.844198    8.090906    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.178827    7.216844   20.751150    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.922990    6.024179   21.546543    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.236519    2.452241    8.106488    ( 0.0000,  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 02:58:37 -4776.555806  -1.03
iter:   2 02:59:26 -4936.954798  -0.11  -1.39
iter:   3 03:00:14 -4750.354136  -0.70  -1.01
iter:   4 03:01:02 -4742.124277  -2.16  -1.70
iter:   5 03:01:49 -4740.922099  -3.29  -1.83
iter:   6 03:02:37 -4738.167348  -2.94  -1.98
iter:   7 03:03:25 -4737.470737  -3.31  -2.13
iter:   8 03:04:13 -4736.361933  -2.45  -2.21
iter:   9 03:05:01 -4736.158015  -3.50  -2.30
iter:  10 03:05:48 -4736.101651c -3.16  -2.40
iter:  11 03:06:36 -4736.074508c -3.59  -2.53
iter:  12 03:07:24 -4736.061032c -5.06  -2.60
iter:  13 03:08:13 -4735.991079c -4.08  -2.61
iter:  14 03:09:01 -4735.978376c -4.39  -2.82
iter:  15 03:09:48 -4735.991491c -4.40  -2.92
iter:  16 03:10:37 -4735.972404c -5.12  -2.80
iter:  17 03:11:25 -4735.961876c -4.37  -2.89
iter:  18 03:12:13 -4735.954659c -4.97  -3.08
iter:  19 03:13:01 -4735.950774c -4.51  -3.19
iter:  20 03:13:48 -4735.961686c -4.75  -3.32
iter:  21 03:14:35 -4735.951767c -5.38  -3.15
iter:  22 03:15:23 -4735.952057c -5.96  -3.49
iter:  23 03:16:11 -4735.950379c -6.03  -3.47
iter:  24 03:16:59 -4735.950003c -5.58  -3.62
iter:  25 03:17:47 -4735.949836c -6.00  -3.77
iter:  26 03:18:35 -4735.949960c -6.65  -3.68
iter:  27 03:19:23 -4735.949749c -6.62  -3.68
iter:  28 03:20:12 -4735.949773c -6.78  -3.93
iter:  29 03:21:00 -4735.949971c -6.29  -3.90
iter:  30 03:21:48 -4735.949864c -7.31  -4.15c
iter:  31 03:22:35 -4735.949823c -7.26  -4.23c
iter:  32 03:23:23 -4735.949819c -7.27  -4.09c
iter:  33 03:24:11 -4735.949914c -6.91  -3.99
iter:  34 03:25:00 -4735.950011c -7.41c -4.20c

Converged after 34 iterations.

Dipole moment: (-3.818893, -31.415669, -0.107786) |e|*Ang

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

Kinetic:       +533.714086
Potential:     -558.444211
External:        +0.000000
XC:            -4710.108259
Entropy (-ST):   -0.714551
Local:           -0.754351
--------------------------
Free energy:   -4736.307286
Extrapolated:  -4735.950011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.15190    1.88696
  0   359     -0.05783    1.73391
  0   360      0.03346    1.44678
  0   361      0.17889    0.75841

  1   358     -0.06606    1.75233
  1   359     -0.01596    1.62170
  1   360      0.05958    1.33647
  1   361      0.15551    0.87117


Fermi level: 0.12960

No gap

Forces in eV/Ang:
  0 Cu    0.05577    0.10706   -0.06914
  1 Cu   -0.07393    0.00062    0.02178
  2 Cu    0.10880   -0.25345   -0.00123
  3 Cu    0.10075    0.00398    0.05953
  4 Cu    0.01392   -0.06944   -0.05488
  5 Cu   -0.04168    0.01644   -0.01489
  6 Cu   -0.01914   -0.10999   -0.08429
  7 Cu    0.07836   -0.10034    0.08393
  8 Cu   -0.00479    0.25886   -0.43807
  9 Cu   -0.01703    0.06841    0.34373
 10 Cu   -0.01228   -0.06193    0.12833
 11 Cu    0.11378    0.08853   -0.08967
 12 Cu   -0.03995    0.09385   -0.19188
 13 Cu   -0.02638    0.04672    0.06352
 14 Cu   -0.05833    0.06138   -0.11026
 15 Cu    0.00457   -0.07426    0.00144
 16 Cu   -0.01238   -0.04759    0.01780
 17 Cu   -0.04343   -0.00621    0.15255
 18 Cu   -0.06519   -0.11218    0.02323
 19 Cu   -0.00694    0.03381    0.10100
 20 Cu   -0.13471    0.12373   -0.12857
 21 Cu    0.00853   -0.08944   -0.07246
 22 Cu   -0.03180   -0.07310   -0.00262
 23 Cu   -0.07405    0.02403    0.06864
 24 Cu    0.00188    0.02133   -0.03178
 25 Cu    0.00942    0.05819    0.06969
 26 Cu    0.01745    0.06752    0.12343
 27 Cu    0.03170    0.05812    0.01865
 28 Cu    0.00997    0.02213    0.07143
 29 Cu   -0.03603   -0.09372    0.06274
 30 Cu    0.07797    0.13223   -0.07742
 31 Cu    0.04148   -0.09820    0.04318
 32 Cu    0.00359    0.05061    0.08903
 33 Cu   -0.20212   -0.09535   -0.08263
 34 Cu    0.11201   -0.01584    0.00925
 35 Cu   -0.01020    0.07106   -0.01122
 36 Cu   -0.02701   -0.17541    0.10989
 37 Cu   -0.02602   -0.06001   -0.00906
 38 Cu    0.12375    0.02661   -0.00665
 39 Cu    0.03411    0.09287    0.01147
 40 Cu    0.05570    0.08708   -0.21893
 41 Cu   -0.15700   -0.04334   -0.04513
 42 Cu   -0.02960    0.04981    0.04514
 43 Cu    0.05105    0.14195   -0.31909
 44 Cu   -0.02533    0.05682    0.06289
 45 Cu   -0.02169    0.00047   -0.00003
 46 Cu    0.03326    0.01842    0.02758
 47 Cu    0.01560    0.03554    0.02526
 48 Cu   -0.02061    0.08721   -0.02594
 49 Cu   -0.07075   -0.00584   -0.16846
 50 Cu   -0.07612   -0.16482   -0.10172
 51 Cu    0.02557   -0.15811   -0.08938
 52 Cu   -0.08739    0.00227    0.07647
 53 Cu   -0.04778   -0.01447   -0.10829
 54 Cl   -0.07998   -0.01011   -0.01544
 55 Cl    0.19037    0.51842   -0.45041
 56 Cl   -0.15056    0.73264    0.24686
 57 Cl   -0.08525   -0.36793    0.14081
 58 Cl   -0.06438    0.27761   -0.15240
 59 Cl    0.06282   -0.77088   -0.34111
 60 Cl    0.08273    0.27871   -0.08558
 61 Cl    0.03027   -0.07465   -0.03338
 62 Cl   -0.00643   -0.04201   -0.01111
 63 Cl    0.10968   -0.44675    0.07263
 64 Cl    0.01355   -0.06889    0.31531
 65 Cl    0.16104    0.37660    0.15757
 66 Cl    0.06464   -0.20142    0.18857
 67 Cl   -0.11419   -0.12892    0.26809
 68 Cl    0.01662   -0.39007    0.07086
 69 Cl   -0.10391   -0.18944    0.31820
 70 Cl    0.03244    0.09860   -0.42388
 71 Cl    0.19626    0.32485    0.29802

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.735587    1.807269    9.506981    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.552983    0.447021   11.725335    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.069127    0.575810   11.667556    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.835698    1.804703   13.620686    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.544263    0.527374   15.464376    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.173955    0.498864   15.462295    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.888924    1.836851   17.305632    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.386379    0.628879   19.157548    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.092087    0.432114   19.216250    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.577564    3.056088   11.751434    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.562389    3.170481   15.443966    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.731261    3.215995   19.098566    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.016995    1.671830   10.143572    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.703379    0.449438   11.811447    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.092778    1.795137   13.604567    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.769378    0.499991   15.408188    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.073369    1.830361   17.268334    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.692086    0.526215   19.194963    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.463245    1.962082    9.994018    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.396164    4.525032    9.537450    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.189795    3.152108   11.790433    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.757112    3.202602   11.768604    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.461611    1.831535   13.599505    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.486817    4.482624   13.628132    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.168468    3.145499   15.430252    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.793680    3.123515   15.432374    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.488185    1.788523   17.271983    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.532080    4.418904   17.334900    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.283234    3.129225   19.150381    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.920870    3.174038   19.229484    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.801347    4.395154   10.027552    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.796581    7.023637    9.901389    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.468120    5.681525   11.742826    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.212321    5.749084   11.699258    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.849616    4.450964   13.574645    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.864340    7.024464   13.598648    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.559430    5.775707   15.436927    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.173502    5.768022   15.498920    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.906612    4.471454   17.354965    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.820189    7.070331   17.368184    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.541151    5.790409   19.303095    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.184428    5.715569   19.215154    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.963508    4.277192    9.727069    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.962946    7.080741    9.855171    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.725225    5.726783   11.577436    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.083661    4.432160   13.611215    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.034271    7.026004   13.569989    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.791492    5.746538   15.474500    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.139244    4.463014   17.348037    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.105945    7.036476   17.364084    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.812383    5.704750   19.182797    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.351419    7.136458    9.701308    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.483727    7.057222   13.605564    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.459300    7.090928   17.323559    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.998516    4.216524   23.228533    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.447197    4.202093    6.888920    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.506173    5.553957    4.548966    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.348830    2.456194   20.925015    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.381089    4.960416   22.432578    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.397747   -0.411230    5.174914    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.306545    5.754516    8.352653    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.763797    1.461538   26.184421    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.707173    8.045256   24.642000    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.334413    0.655264    7.240637    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.718552    6.293922    6.855129    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.173930    1.676567   20.835679    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.008201    3.900467   23.965050    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.764582    3.593386    8.175506    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.434084    0.818111    8.091865    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.201325    7.187676   20.777149    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.931642    6.048687   21.463108    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.273674    2.531655    8.146778    ( 0.0000,  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 03:26:17 -4737.930812  -1.82
iter:   2 03:27:04 -4739.110924  -2.39  -2.10
iter:   3 03:27:53 -4736.670109  -3.27  -2.03
iter:   4 03:28:40 -4736.709049  -3.84  -2.37
iter:   5 03:29:28 -4736.539311c -3.45  -2.38
iter:   6 03:30:16 -4736.433911c -4.24  -2.28
iter:   7 03:31:04 -4736.338623c -3.79  -2.37
iter:   8 03:31:52 -4736.249350c -3.61  -2.65
iter:   9 03:32:40 -4736.245417c -4.43  -2.92
iter:  10 03:33:29 -4736.250948c -4.29  -3.04
iter:  11 03:34:17 -4736.241919c -4.73  -3.10
iter:  12 03:35:05 -4736.241638c -4.90  -3.08
iter:  13 03:35:53 -4736.244179c -5.35  -3.42
iter:  14 03:36:42 -4736.241121c -4.88  -3.38
iter:  15 03:37:30 -4736.241516c -5.93  -3.64
iter:  16 03:38:18 -4736.238559c -5.88  -3.65
iter:  17 03:39:06 -4736.238366c -5.93  -3.85
iter:  18 03:39:54 -4736.237922c -6.13  -3.99
iter:  19 03:40:43 -4736.237751c -6.67  -4.10c
iter:  20 03:41:31 -4736.238103c -6.59  -4.10c
iter:  21 03:42:19 -4736.238007c -7.67c -4.23c

Converged after 21 iterations.

Dipole moment: (-6.036010, -34.247022, -0.183693) |e|*Ang

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

Kinetic:       +539.588413
Potential:     -563.155479
External:        +0.000000
XC:            -4711.599853
Entropy (-ST):   -0.723408
Local:           -0.709384
--------------------------
Free energy:   -4736.599711
Extrapolated:  -4736.238007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.14984    1.88732
  0   359     -0.04843    1.71731
  0   360      0.02838    1.47619
  0   361      0.17312    0.79721

  1   358     -0.05542    1.73386
  1   359     -0.00860    1.60623
  1   360      0.05047    1.38644
  1   361      0.15975    0.86208


Fermi level: 0.13199

No gap

Forces in eV/Ang:
  0 Cu   -0.00136   -0.05851    0.04559
  1 Cu   -0.01593   -0.01046   -0.01013
  2 Cu    0.07413   -0.17462   -0.01148
  3 Cu    0.09451   -0.02599   -0.01241
  4 Cu   -0.03189   -0.05964   -0.01482
  5 Cu   -0.01561    0.01178    0.01892
  6 Cu   -0.05547   -0.03349   -0.05432
  7 Cu    0.11409   -0.01127    0.09234
  8 Cu   -0.09448    0.07180   -0.32221
  9 Cu   -0.04149    0.04687    0.10606
 10 Cu    0.00713   -0.04714    0.08608
 11 Cu   -0.06050   -0.00016    0.07091
 12 Cu   -0.01135    0.06167   -0.04106
 13 Cu    0.00135    0.01945   -0.00537
 14 Cu   -0.01839    0.05810   -0.11992
 15 Cu    0.00692   -0.05290    0.06073
 16 Cu    0.05062    0.01167    0.06364
 17 Cu   -0.00171   -0.06824    0.13377
 18 Cu   -0.03752   -0.12741    0.05270
 19 Cu    0.23494    0.18880    0.33932
 20 Cu   -0.15986    0.03608   -0.11330
 21 Cu    0.02934   -0.08266   -0.02065
 22 Cu   -0.06316   -0.02773   -0.06552
 23 Cu   -0.04922    0.00643   -0.02410
 24 Cu    0.01915    0.00861    0.03316
 25 Cu   -0.01434    0.04715    0.09730
 26 Cu    0.00089    0.06370    0.06701
 27 Cu   -0.02291   -0.00835    0.08143
 28 Cu    0.05249    0.02571    0.03815
 29 Cu   -0.05375   -0.07570    0.04056
 30 Cu   -0.12115    0.22783    0.22437
 31 Cu    0.00457   -0.11515    0.03593
 32 Cu   -0.00128    0.05278    0.02592
 33 Cu   -0.13689   -0.03110   -0.07999
 34 Cu    0.07818   -0.00343    0.01687
 35 Cu   -0.01321    0.03020   -0.04819
 36 Cu   -0.01664   -0.11427    0.10117
 37 Cu   -0.02288   -0.02940   -0.04172
 38 Cu    0.10686    0.06905   -0.03551
 39 Cu    0.01181    0.05119   -0.05340
 40 Cu    0.00727    0.03805   -0.11962
 41 Cu   -0.14232   -0.05022   -0.06290
 42 Cu   -0.04515    0.18299    0.24522
 43 Cu   -0.01998    0.11780   -0.11398
 44 Cu    0.00668    0.10882    0.00030
 45 Cu   -0.02529    0.00535   -0.08174
 46 Cu    0.00896   -0.00406   -0.01044
 47 Cu    0.01549    0.02322   -0.00081
 48 Cu    0.00072    0.01713   -0.05250
 49 Cu   -0.10333    0.02319   -0.07693
 50 Cu   -0.06176    0.02319   -0.07597
 51 Cu    0.03767   -0.08684   -0.03223
 52 Cu   -0.06132   -0.00749   -0.00999
 53 Cu   -0.00324   -0.04057   -0.02962
 54 Cl   -0.03706   -0.03975    0.01953
 55 Cl    0.08989    0.34840   -0.52157
 56 Cl   -0.02103    0.04316    0.03662
 57 Cl    0.05753   -0.29003   -0.01073
 58 Cl   -0.23831    0.57492   -0.57489
 59 Cl   -0.04225   -0.06629   -0.10256
 60 Cl    0.16996    0.19440   -0.06189
 61 Cl    0.00513    0.06328    0.14421
 62 Cl    0.01595   -0.18766   -0.16817
 63 Cl   -0.00338   -0.20639    0.17537
 64 Cl   -0.00457   -0.10398    0.25538
 65 Cl    0.07808    0.27266    0.20439
 66 Cl    0.25762   -0.52555    0.66728
 67 Cl   -0.07264   -0.26821   -0.24925
 68 Cl    0.09043   -0.21567   -0.01423
 69 Cl    0.01934   -0.09622    0.15019
 70 Cl   -0.01672    0.14285   -0.42228
 71 Cl    0.23579    0.12081    0.11120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.736166    1.825626    9.528848    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.537624    0.455284   11.728195    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.078514    0.502377   11.665718    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.848967    1.803563   13.631127    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.542455    0.516068   15.440095    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.167860    0.512056   15.455617    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.882143    1.803419   17.295813    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.384284    0.582995   19.212482    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.092379    0.505494   19.150145    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.564853    3.087182   11.822734    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.558649    3.144915   15.474245    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.747972    3.189381   19.119703    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.003493    1.688976   10.153382    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.689448    0.455777   11.811524    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.075205    1.806186   13.598593    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.766768    0.482792   15.400629    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.072784    1.793050   17.280711    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.673631    0.528691   19.230620    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.436899    1.908113   10.004490    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.400828    4.503902    9.597488    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.175886    3.154105   11.789462    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.755063    3.206850   11.751689    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.460499    1.821755   13.602513    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.479155    4.482182   13.655298    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.167872    3.143905   15.425031    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.798154    3.123748   15.449641    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.498579    1.808436   17.285483    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.545447    4.449946   17.323212    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.292249    3.177062   19.140071    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.932521    3.164013   19.227405    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.767773    4.429128   10.056940    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.810702    7.033252    9.926159    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.450092    5.687070   11.760579    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.175202    5.740736   11.710155    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.862081    4.453128   13.594779    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.851937    7.033716   13.611092    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.562712    5.736515   15.463138    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.160519    5.758112   15.507827    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.939444    4.455523   17.349775    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.824684    7.084978   17.363585    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.540821    5.789892   19.175528    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.150656    5.728766   19.233716    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.952263    4.338047    9.684861    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.969799    7.044766    9.781094    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.711581    5.723739   11.578302    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.073218    4.432168   13.645160    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.035125    7.021300   13.594524    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.789828    5.762414   15.485218    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.138442    4.465028   17.354193    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.088320    7.051929   17.323344    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.782415    5.705294   19.179294    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.350508    7.107475    9.656735    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.463731    7.051971   13.628467    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.437550    7.105517   17.312903    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.940325    4.189093   23.281298    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.544842    4.286855    6.741756    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.480357    5.542432    4.442589    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.364567    2.369657   20.927194    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.377522    4.964022   22.484932    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.342005   -0.434957    5.042875    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.398870    5.826998    8.294637    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.777844    1.441541   26.280444    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.703166    8.053823   24.706011    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.284901    0.599709    7.268657    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.757854    6.278159    6.875133    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.171753    1.776760   20.809278    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.030827    3.815617   24.054945    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.852947    3.573494    8.197950    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.436119    0.772824    8.068755    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.235540    7.127618   20.815675    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.945294    6.129913   21.280856    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.360699    2.669955    8.186061    ( 0.0000,  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 03:43:36 -4743.726481  -1.32
iter:   2 03:44:24 -4745.389697  -1.74  -1.83
iter:   3 03:45:13 -4737.195301  -2.64  -1.74
iter:   4 03:46:00 -4737.686989  -2.92  -2.25
iter:   5 03:46:48 -4737.013798  -4.30  -2.01
iter:   6 03:47:36 -4736.827544  -3.84  -2.20
iter:   7 03:48:24 -4736.636627  -3.11  -2.30
iter:   8 03:49:12 -4736.645601c -4.00  -2.69
iter:   9 03:50:00 -4736.611456c -3.70  -2.71
iter:  10 03:50:48 -4736.633647c -4.61  -2.92
iter:  11 03:51:36 -4736.603867c -4.63  -2.89
iter:  12 03:52:24 -4736.580822c -4.12  -3.03
iter:  13 03:53:11 -4736.584160c -5.33  -3.16
iter:  14 03:53:59 -4736.584431c -5.53  -3.29
iter:  15 03:54:48 -4736.575822c -4.89  -3.33
iter:  16 03:55:36 -4736.581708c -5.53  -3.31
iter:  17 03:56:24 -4736.582179c -5.79  -3.64
iter:  18 03:57:12 -4736.581535c -6.26  -3.87
iter:  19 03:58:01 -4736.581829c -6.48  -3.95
iter:  20 03:58:49 -4736.580718c -6.52  -4.00
iter:  21 03:59:37 -4736.580712c -6.70  -3.99
iter:  22 04:00:25 -4736.581298c -7.26  -4.08c
iter:  23 04:01:13 -4736.581954c -6.45  -4.30c
iter:  24 04:02:01 -4736.581231c -7.71c -4.36c

Converged after 24 iterations.

Dipole moment: (-9.563734, -39.074403, -0.225533) |e|*Ang

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

Kinetic:       +537.853968
Potential:     -562.044032
External:        +0.000000
XC:            -4711.258021
Entropy (-ST):   -0.757212
Local:           -0.754540
--------------------------
Free energy:   -4736.959837
Extrapolated:  -4736.581231

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.16241    1.86533
  0   359     -0.07450    1.70373
  0   360     -0.02032    1.53972
  0   361      0.13045    0.85099

  1   358     -0.08347    1.72566
  1   359     -0.03001    1.57315
  1   360      0.00546    1.44208
  1   361      0.12605    0.87259


Fermi level: 0.10043

No gap

Forces in eV/Ang:
  0 Cu   -0.04564   -0.11290    0.07090
  1 Cu    0.12486   -0.02363    0.00532
  2 Cu   -0.03353    0.00935    0.01258
  3 Cu    0.02686   -0.05723   -0.11347
  4 Cu   -0.09439   -0.00367    0.04840
  5 Cu    0.02102    0.00648    0.04928
  6 Cu   -0.09869    0.16995   -0.01505
  7 Cu    0.12204    0.09737    0.02564
  8 Cu   -0.13317   -0.11136   -0.03371
  9 Cu   -0.04271   -0.03334   -0.16892
 10 Cu    0.02304   -0.02495   -0.01602
 11 Cu   -0.11000    0.02700    0.00964
 12 Cu    0.06126    0.17870   -0.24347
 13 Cu    0.02300   -0.04267   -0.01931
 14 Cu    0.02619    0.01772   -0.05191
 15 Cu    0.00574    0.03454    0.12340
 16 Cu    0.09368    0.10947    0.08887
 17 Cu    0.05891   -0.16901    0.08055
 18 Cu   -0.02038   -0.09242   -0.06896
 19 Cu    0.16321    0.16307    0.44985
 20 Cu   -0.11539   -0.11852   -0.08867
 21 Cu   -0.04163   -0.03594    0.05689
 22 Cu   -0.06871    0.04281   -0.10985
 23 Cu    0.01354   -0.02874   -0.16202
 24 Cu    0.04695   -0.02476    0.12336
 25 Cu   -0.03513   -0.00482    0.09479
 26 Cu   -0.00376    0.03057   -0.03201
 27 Cu   -0.06378   -0.08308    0.11908
 28 Cu    0.02373   -0.00190   -0.02052
 29 Cu   -0.03760   -0.01572    0.00615
 30 Cu    0.00943   -0.00900   -0.18138
 31 Cu   -0.05853   -0.06840   -0.02906
 32 Cu   -0.05349    0.11385    0.02984
 33 Cu    0.04204    0.08435    0.01435
 34 Cu   -0.01546    0.00641    0.02674
 35 Cu   -0.03474   -0.03906   -0.08665
 36 Cu   -0.01449    0.02004    0.05024
 37 Cu    0.01964    0.03004   -0.08007
 38 Cu   -0.04158    0.00466    0.01357
 39 Cu   -0.00474    0.01296   -0.12563
 40 Cu   -0.15745   -0.09677   -0.19761
 41 Cu   -0.08967   -0.01652   -0.05585
 42 Cu   -0.02542    0.32629    0.47757
 43 Cu   -0.08783    0.02952    0.14021
 44 Cu    0.01626    0.13171   -0.01884
 45 Cu   -0.02189    0.01419   -0.13663
 46 Cu   -0.02357   -0.01876   -0.06215
 47 Cu   -0.01027   -0.02529   -0.04187
 48 Cu   -0.00232   -0.10945   -0.05830
 49 Cu   -0.08328    0.06535    0.05226
 50 Cu   -0.01522    0.17294   -0.03930
 51 Cu    0.04795    0.05400   -0.00008
 52 Cu    0.00280   -0.02516   -0.14191
 53 Cu    0.01059   -0.11334    0.06221
 54 Cl   -0.00664   -0.06258    0.00675
 55 Cl    0.09258   -0.13087   -0.61201
 56 Cl    0.03923   -0.20884   -0.03287
 57 Cl    0.15753   -0.19881   -0.06983
 58 Cl    0.26853   -0.24498    0.54929
 59 Cl   -0.06628    0.17088   -0.01142
 60 Cl    0.34707   -0.01812    0.04930
 61 Cl    0.01783    0.02130    0.03764
 62 Cl    0.00216   -0.15508   -0.06297
 63 Cl   -0.15223    0.05201    0.43774
 64 Cl   -0.05422   -0.04465    0.10204
 65 Cl   -0.05819    0.04183    0.23803
 66 Cl   -0.20360    0.27171   -0.41297
 67 Cl   -0.12272   -0.10750   -0.04737
 68 Cl    0.14941    0.13145   -0.01601
 69 Cl    0.22110    0.01276   -0.05577
 70 Cl   -0.03867    0.22544   -0.06152
 71 Cl    0.13639   -0.23854    0.14707

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.731839    1.828337    9.543469    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.540407    0.457747   11.728142    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.079323    0.452130   11.664329    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.860271    1.797047   13.626831    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.531957    0.508037   15.427649    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.165946    0.522021   15.455633    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.867893    1.797638   17.286389    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.395145    0.561453   19.255414    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.078385    0.547081   19.102718    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.553903    3.105100   11.856553    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.557534    3.124782   15.493260    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.751451    3.177805   19.133498    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.999890    1.721335   10.122062    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.681756    0.455497   11.810439    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.065159    1.814985   13.588888    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.765160    0.474780   15.406743    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.078334    1.777624   17.298733    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.666630    0.512342   19.266772    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.415615    1.865360   10.000750    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.416298    4.503984    9.677602    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.154935    3.144027   11.776770    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.747685    3.206729   11.744197    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.453085    1.818739   13.592790    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.474898    4.479206   13.657497    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.172389    3.140493   15.432241    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.797973    3.123657   15.469074    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.507633    1.825471   17.293259    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.550822    4.461756   17.325138    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.298512    3.209680   19.135248    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.938939    3.155022   19.233578    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.749998    4.450879   10.047544    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.814332    7.032022    9.934560    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.433273    5.703141   11.774096    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.152724    5.742682   11.716376    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.868929    4.455060   13.610793    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.839467    7.036709   13.610763    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.563564    5.710333   15.485349    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.153696    5.753730   15.506340    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.956694    4.441457   17.346970    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.826653    7.099512   17.349937    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.523446    5.780936   19.063572    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.119010    5.736585   19.243567    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.941893    4.409131    9.702323    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.966589    7.025234    9.738866    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.702976    5.734786   11.576720    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.064127    4.433657   13.654993    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.034021    7.017276   13.604437    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.786995    5.770511   15.487325    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.135733    4.455119   17.353136    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.071003    7.069080   17.299213    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.759976    5.719436   19.175407    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.353034    7.090608    9.619298    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.449364    7.046236   13.630015    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.421453    7.103734   17.309873    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.894826    4.161285   23.337785    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.626715    4.337516    6.566456    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.463806    5.527054    4.354973    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.369878    2.294333   20.919712    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.401575    4.931571   22.579984    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.300279   -0.463462    4.930032    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.500333    5.875993    8.266742    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.788234    1.422458   26.388541    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.701050    8.064364   24.774988    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.235570    0.565369    7.320704    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.780327    6.269304    6.897956    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.176232    1.842431   20.809533    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.025844    3.768234   24.101638    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.900134    3.559472    8.209844    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.451828    0.759861    8.047789    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.281562    7.087106   20.827260    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.955704    6.224919   21.160679    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.433998    2.734838    8.232511    ( 0.0000,  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 04:03:19 -4738.495055  -1.58
iter:   2 04:04:07 -4740.329122  -2.25  -2.06
iter:   3 04:04:55 -4737.505546  -2.81  -2.02
iter:   4 04:05:43 -4737.327478  -4.09  -2.28
iter:   5 04:06:30 -4738.293471  -3.13  -2.35
iter:   6 04:07:18 -4737.370543  -3.82  -1.96
iter:   7 04:08:05 -4736.889010  -3.91  -2.13
iter:   8 04:08:52 -4736.869477  -3.83  -2.68
iter:   9 04:09:40 -4736.855444c -4.50  -2.61
iter:  10 04:10:29 -4736.920306c -4.34  -2.77
iter:  11 04:11:17 -4736.883653c -4.86  -2.79
iter:  12 04:12:06 -4736.886166c -4.65  -2.99
iter:  13 04:12:54 -4736.863062c -5.09  -3.17
iter:  14 04:13:42 -4736.858919c -5.80  -3.49
iter:  15 04:14:31 -4736.867037c -5.51  -3.52
iter:  16 04:15:19 -4736.860734c -6.07  -3.64
iter:  17 04:16:07 -4736.857929c -5.94  -3.93
iter:  18 04:16:55 -4736.862786c -6.31  -3.77
iter:  19 04:17:43 -4736.859649c -6.63  -3.92
iter:  20 04:18:32 -4736.861517c -6.22  -4.08c
iter:  21 04:19:20 -4736.860497c -7.17  -4.26c
iter:  22 04:20:08 -4736.860704c -7.96c -4.60c

Converged after 22 iterations.

Dipole moment: (-12.245308, -42.427679, -0.255455) |e|*Ang

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

Kinetic:       +539.167901
Potential:     -563.178877
External:        +0.000000
XC:            -4711.712171
Entropy (-ST):   -0.772539
Local:           -0.751287
--------------------------
Free energy:   -4737.246974
Extrapolated:  -4736.860704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.14615    1.82705
  0   359     -0.09192    1.71996
  0   360     -0.04339    1.58164
  0   361      0.11508    0.87324

  1   358     -0.09991    1.73866
  1   359     -0.03818    1.56411
  1   360     -0.00065    1.42289
  1   361      0.10622    0.91707


Fermi level: 0.08959

No gap

Forces in eV/Ang:
  0 Cu   -0.00723   -0.09686    0.12079
  1 Cu    0.03938    0.04664   -0.07818
  2 Cu   -0.05007    0.15852    0.00078
  3 Cu   -0.04447   -0.03848   -0.10463
  4 Cu   -0.06783    0.03617    0.05102
  5 Cu   -0.00479   -0.01047    0.03063
  6 Cu   -0.08287    0.20035   -0.00180
  7 Cu    0.08852    0.12035   -0.06969
  8 Cu   -0.01823   -0.12706    0.17367
  9 Cu   -0.01749   -0.04216   -0.31497
 10 Cu    0.01492    0.00843   -0.13732
 11 Cu   -0.09415    0.04870   -0.02335
 12 Cu   -0.03558   -0.10089    0.19402
 13 Cu    0.11843    0.03272   -0.12313
 14 Cu    0.02710   -0.02596    0.01931
 15 Cu   -0.00536    0.09372    0.07388
 16 Cu    0.07666    0.13213    0.09030
 17 Cu    0.05222   -0.19503    0.05931
 18 Cu    0.00638    0.01356   -0.04427
 19 Cu   -0.05264    0.01608    0.31707
 20 Cu   -0.08492   -0.13375   -0.07035
 21 Cu   -0.07453   -0.04872    0.07026
 22 Cu   -0.03241    0.06185   -0.06892
 23 Cu    0.02506   -0.05688   -0.18584
 24 Cu    0.04804   -0.02816    0.08749
 25 Cu   -0.02356   -0.02956   -0.00059
 26 Cu   -0.00672   -0.02915   -0.01854
 27 Cu   -0.07236   -0.07847    0.09945
 28 Cu   -0.00017   -0.07884   -0.00131
 29 Cu   -0.05869    0.03424   -0.02058
 30 Cu    0.04559   -0.11088   -0.19007
 31 Cu   -0.03079    0.09299    0.02690
 32 Cu    0.00416    0.05765   -0.02375
 33 Cu    0.08706    0.07496    0.05527
 34 Cu   -0.06772   -0.02392   -0.00067
 35 Cu   -0.04010   -0.05081   -0.06745
 36 Cu   -0.02556    0.10996   -0.01421
 37 Cu    0.04763    0.04047   -0.08468
 38 Cu   -0.09632   -0.00070    0.00486
 39 Cu    0.02516   -0.00627   -0.12171
 40 Cu   -0.14378   -0.14436    0.09328
 41 Cu   -0.07676    0.02070   -0.04014
 42 Cu    0.05688    0.19209    0.41204
 43 Cu   -0.06390    0.03168    0.17478
 44 Cu    0.00411    0.09493    0.05247
 45 Cu   -0.00861   -0.00043   -0.10254
 46 Cu   -0.04382    0.00638   -0.02946
 47 Cu   -0.03635   -0.05587   -0.05829
 48 Cu   -0.09230   -0.16842   -0.09566
 49 Cu   -0.07732    0.07603    0.08530
 50 Cu    0.01116    0.17481   -0.03036
 51 Cu    0.04002    0.10927    0.02288
 52 Cu    0.04684   -0.02760   -0.12974
 53 Cu   -0.00122   -0.09459    0.06440
 54 Cl    0.00910   -0.05027   -0.03652
 55 Cl    0.06385   -0.22832   -0.53835
 56 Cl    0.10794   -0.46834   -0.09784
 57 Cl    0.20885   -0.12850   -0.01477
 58 Cl    0.09157    0.05588    0.12022
 59 Cl   -0.11914    0.44942    0.09476
 60 Cl    0.27038   -0.09441    0.03236
 61 Cl    0.03236   -0.10622   -0.13141
 62 Cl   -0.00824   -0.05556    0.09774
 63 Cl   -0.14441    0.01166    0.55869
 64 Cl    0.02626   -0.18832   -0.02189
 65 Cl   -0.14998   -0.07942    0.15958
 66 Cl   -0.02724    0.00674   -0.01915
 67 Cl    0.10040    0.00334    0.06857
 68 Cl    0.14962    0.19547   -0.06602
 69 Cl    0.29730    0.00479   -0.09045
 70 Cl   -0.07250    0.28230   -0.06878
 71 Cl   -0.04522    0.10804   -0.15741

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.728135    1.830657    9.555990    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.542790    0.459857   11.728096    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.080016    0.409103   11.663140    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.869952    1.791468   13.623152    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.522967    0.501159   15.416992    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.164307    0.530554   15.455646    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.855690    1.792688   17.278319    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.404446    0.543008   19.292176    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.066403    0.582691   19.062107    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.544526    3.120443   11.885513    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.556579    3.107543   15.509542    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.754430    3.167892   19.145311    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.996805    1.749044   10.095243    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.675169    0.455257   11.809510    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.056557    1.822520   13.580578    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.763783    0.467920   15.411979    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.083087    1.764415   17.314165    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.660635    0.498341   19.297729    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.397389    1.828752    9.997547    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.429544    4.504055    9.746202    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.136995    3.135398   11.765902    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.741367    3.206625   11.737782    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.446736    1.816156   13.584464    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.471253    4.476659   13.659380    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.176256    3.137570   15.438415    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.797818    3.123578   15.485715    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.515386    1.840057   17.299918    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.555426    4.471868   17.326788    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.303875    3.237609   19.131118    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.944434    3.147323   19.238864    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.734778    4.469504   10.039498    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.817441    7.030968    9.941754    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.418871    5.716903   11.785671    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.133477    5.744350   11.721703    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.874793    4.456713   13.624505    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.828789    7.039273   13.610481    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.564294    5.687915   15.504369    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.147854    5.749977   15.505066    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.971464    4.429412   17.344568    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.828339    7.111957   17.338250    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.508568    5.773267   18.967705    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.091912    5.743281   19.252001    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.933012    4.470000    9.717276    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.963841    7.008510    9.702707    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.695608    5.744245   11.575366    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.056343    4.434933   13.663413    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.033076    7.013830   13.612925    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.784570    5.777445   15.489129    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.133413    4.446634   17.352232    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.056174    7.083766   17.278550    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.740762    5.731545   19.172079    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.355197    7.076164    9.587242    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.437063    7.041326   13.631341    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.407669    7.102206   17.307278    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.855865    4.137473   23.386154    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.696822    4.380898    6.416348    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.449634    5.513886    4.279948    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.374426    2.229833   20.913305    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.422172    4.903783   22.661376    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.264549   -0.487870    4.833405    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.587216    5.917947    8.242856    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.797131    1.406118   26.481103    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.699239    8.073390   24.834052    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.193329    0.535964    7.365271    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.799570    6.261721    6.917498    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.180067    1.898664   20.809752    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.021577    3.727660   24.141620    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.940539    3.547464    8.220029    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.465280    0.748760    8.029835    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.320969    7.052417   20.837180    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.964619    6.306272   21.057773    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.496763    2.790396    8.272286    ( 0.0000,  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 04:21:26 -4738.290694  -1.70
iter:   2 04:22:14 -4740.035707  -2.33  -2.09
iter:   3 04:23:02 -4737.538812  -2.84  -2.06
iter:   4 04:23:50 -4737.356790  -4.20  -2.31
iter:   5 04:24:38 -4738.348935  -3.18  -2.39
iter:   6 04:25:26 -4737.158928  -3.71  -1.96
iter:   7 04:26:14 -4736.938107  -4.05  -2.26
iter:   8 04:27:02 -4736.918149c -4.01  -2.78
iter:   9 04:27:51 -4736.910539c -4.61  -2.66
iter:  10 04:28:39 -4736.989899c -4.34  -2.92
iter:  11 04:29:28 -4736.953741c -4.83  -2.84
iter:  12 04:30:16 -4736.952181c -5.13  -3.04
iter:  13 04:31:04 -4736.918203c -5.01  -3.13
iter:  14 04:31:52 -4736.917361c -6.06  -3.57
iter:  15 04:32:41 -4736.917564c -5.69  -3.66
iter:  16 04:33:29 -4736.917940c -6.09  -3.91
iter:  17 04:34:17 -4736.917809c -6.42  -4.11c
iter:  18 04:35:06 -4736.916838c -7.06  -4.25c
iter:  19 04:35:55 -4736.917476c -8.13c -4.23c

Converged after 19 iterations.

Dipole moment: (-14.312205, -45.051082, -0.277471) |e|*Ang

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

Kinetic:       +542.849555
Potential:     -566.258962
External:        +0.000000
XC:            -4712.384308
Entropy (-ST):   -0.779750
Local:           -0.733885
--------------------------
Free energy:   -4737.307351
Extrapolated:  -4736.917476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.13062    1.80266
  0   359     -0.09885    1.73854
  0   360     -0.04844    1.60130
  0   361      0.11339    0.88651

  1   358     -0.10252    1.74675
  1   359     -0.03552    1.55846
  1   360      0.00497    1.40375
  1   361      0.09901    0.95797


Fermi level: 0.09060

No gap

Forces in eV/Ang:
  0 Cu    0.03812   -0.08940    0.16829
  1 Cu   -0.01656    0.09852   -0.13334
  2 Cu   -0.06492    0.30435   -0.00882
  3 Cu   -0.10420   -0.02282   -0.09539
  4 Cu   -0.04216    0.07495    0.05689
  5 Cu   -0.02912   -0.02066    0.01006
  6 Cu   -0.08149    0.23733   -0.00765
  7 Cu    0.07815    0.12988   -0.16434
  8 Cu    0.07537   -0.16959    0.33501
  9 Cu    0.00840   -0.04725   -0.43548
 10 Cu    0.00645    0.04109   -0.24126
 11 Cu   -0.08281    0.06400   -0.05788
 12 Cu   -0.14677   -0.34178    0.54985
 13 Cu    0.18666    0.08762   -0.19721
 14 Cu    0.02480   -0.06758    0.08693
 15 Cu   -0.01455    0.14846    0.03145
 16 Cu    0.05921    0.16518    0.09089
 17 Cu    0.04544   -0.21060    0.02328
 18 Cu    0.03131    0.10246   -0.02706
 19 Cu   -0.23193   -0.10378    0.15205
 20 Cu   -0.05902   -0.14387   -0.04537
 21 Cu   -0.08985   -0.06785    0.10152
 22 Cu   -0.00453    0.07424   -0.03443
 23 Cu    0.03768   -0.07904   -0.20765
 24 Cu    0.04783   -0.03295    0.05803
 25 Cu   -0.01207   -0.05023   -0.08329
 26 Cu   -0.00520   -0.07420   -0.01139
 27 Cu   -0.08030   -0.07815    0.07923
 28 Cu   -0.01822   -0.14970    0.01768
 29 Cu   -0.07509    0.06620   -0.04529
 30 Cu    0.08544   -0.19614   -0.19598
 31 Cu   -0.00321    0.23736    0.09551
 32 Cu    0.04832    0.01064   -0.06997
 33 Cu    0.12560    0.06605    0.09506
 34 Cu   -0.11242   -0.05127   -0.02394
 35 Cu   -0.04287   -0.05997   -0.05241
 36 Cu   -0.03433    0.18626   -0.06431
 37 Cu    0.07015    0.04940   -0.08347
 38 Cu   -0.13446   -0.01430   -0.01102
 39 Cu    0.06144   -0.02370   -0.12231
 40 Cu   -0.09681   -0.15583    0.39403
 41 Cu   -0.05905    0.05227   -0.04209
 42 Cu    0.12973    0.01323    0.35580
 43 Cu   -0.03452    0.08257    0.20245
 44 Cu    0.00271    0.06019    0.14377
 45 Cu   -0.00035   -0.00697   -0.07642
 46 Cu   -0.06379    0.03125   -0.00770
 47 Cu   -0.05874   -0.08407   -0.07293
 48 Cu   -0.20879   -0.27089   -0.16669
 49 Cu   -0.08006    0.09518    0.11499
 50 Cu    0.03955    0.17288   -0.02619
 51 Cu    0.03983    0.15149    0.05768
 52 Cu    0.08627   -0.02934   -0.12524
 53 Cu   -0.00966   -0.07920    0.07129
 54 Cl    0.02016   -0.03382   -0.07505
 55 Cl    0.00682   -0.14379   -0.40413
 56 Cl    0.17307   -0.68768   -0.14897
 57 Cl    0.23863   -0.06041    0.04381
 58 Cl   -0.08441    0.38199   -0.30233
 59 Cl   -0.17573    0.69720    0.18313
 60 Cl    0.19600   -0.14971   -0.02275
 61 Cl    0.04108   -0.21655   -0.28186
 62 Cl   -0.01599    0.01920    0.23354
 63 Cl   -0.12880   -0.04240    0.63576
 64 Cl    0.12514   -0.38150   -0.18351
 65 Cl   -0.19866   -0.15680    0.12512
 66 Cl    0.13162   -0.28053    0.36528
 67 Cl    0.21718    0.06978    0.15973
 68 Cl    0.13983    0.23584   -0.10475
 69 Cl    0.31274    0.00124   -0.11462
 70 Cl   -0.09455    0.31464   -0.03032
 71 Cl   -0.15383    0.40212   -0.47390

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.727984    1.826215    9.591193    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.544959    0.468253   11.727818    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.078370    0.401419   11.667215    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.869159    1.784890   13.613018    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.512523    0.501847   15.413248    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.158361    0.534103   15.454036    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.837008    1.811445   17.271783    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.419447    0.527317   19.310694    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.063920    0.602581   19.074680    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.534840    3.128510   11.871747    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.558749    3.099346   15.498404    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.752838    3.163868   19.145859    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.982493    1.749507   10.120003    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.685217    0.458744   11.799521    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.051700    1.823489   13.583045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.762093    0.475833   15.419612    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.095873    1.770321   17.332624    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.661178    0.467094   19.315606    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.388687    1.805544   10.006008    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.415691    4.499321    9.818602    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.113878    3.118671   11.760155    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.731474    3.200127   11.745938    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.441103    1.820748   13.577744    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.471944    4.467236   13.644217    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.182593    3.133396   15.449335    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.796121    3.119893   15.494164    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.519411    1.842288   17.301955    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.549346    4.475084   17.335075    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.309852    3.243477   19.119422    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.936889    3.149614   19.223426    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.735999    4.469168   10.031659    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.819442    7.048936    9.966897    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.409151    5.728333   11.795132    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.129980    5.750730   11.738000    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.869707    4.452853   13.633781    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.816467    7.035523   13.605060    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.560067    5.688428   15.513422    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.151788    5.752514   15.492053    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.968608    4.420511   17.344578    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.835602    7.117108   17.313920    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.486341    5.749330   18.917653    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.063641    5.759889   19.256183    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.935423    4.526781    9.761747    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.957529    6.995011    9.694474    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.690246    5.756717   11.590301    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.049471    4.434540   13.664239    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.025561    7.013102   13.619512    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.777417    5.773885   15.484243    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.115973    4.416162   17.334076    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.034083    7.104791   17.273942    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.729386    5.758912   19.157270    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.363674    7.080887    9.577708    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.436953    7.034289   13.621720    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.397597    7.095089   17.312341    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.829978    4.117246   23.380281    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.756492    4.398274    6.279421    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.446599    5.499799    4.235309    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.339311    2.160901   20.922359    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.434960    4.937616   22.701601    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.225552   -0.482878    4.789385    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.673479    5.944518    8.212614    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.808988    1.388135   26.459707    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.697328    8.052105   24.835832    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.148254    0.504952    7.487933    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.825691    6.208061    6.917311    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.141110    1.945850   20.827317    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.030162    3.695945   24.156923    ( 0.0000,  0.0000,  0.0000)
  67 Cl     2.991630    3.536444    8.261827    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.486944    0.739773    8.013671    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.388457    7.029888   20.846023    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.953056    6.364110   20.963093    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.530040    2.878083    8.277754    ( 0.0000,  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 04:37:13 -4738.805186  -1.78
iter:   2 04:38:01 -4739.381809  -2.49  -2.15
iter:   3 04:38:50 -4737.803129  -3.69  -1.94
iter:   4 04:39:38 -4737.652125  -3.32  -2.36
iter:   5 04:40:26 -4737.288899  -3.15  -2.37
iter:   6 04:41:14 -4737.274207  -3.93  -2.59
iter:   7 04:42:02 -4737.266806c -4.24  -2.85
iter:   8 04:42:49 -4737.279847c -3.98  -2.98
iter:   9 04:43:36 -4737.261342c -4.57  -3.13
iter:  10 04:44:24 -4737.253091c -4.71  -3.36
iter:  11 04:45:13 -4737.263330c -5.60  -3.38
iter:  12 04:46:01 -4737.259320c -4.95  -3.37
iter:  13 04:46:49 -4737.253682c -5.63  -3.56
iter:  14 04:47:37 -4737.260161c -5.74  -3.61
iter:  15 04:48:25 -4737.255280c -5.53  -3.63
iter:  16 04:49:12 -4737.254200c -6.65  -3.97
iter:  17 04:50:01 -4737.254517c -6.34  -3.96
iter:  18 04:50:49 -4737.256371c -6.64  -4.05c
iter:  19 04:51:37 -4737.255604c -7.05  -4.20c
iter:  20 04:52:26 -4737.256488c -7.04  -4.32c
iter:  21 04:53:14 -4737.256180c -7.06  -4.39c
iter:  22 04:54:03 -4737.255609c -7.54c -4.56c

Converged after 22 iterations.

Dipole moment: (-15.534655, -45.521050, -0.318863) |e|*Ang

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

Kinetic:       +541.263123
Potential:     -565.166596
External:        +0.000000
XC:            -4712.218798
Entropy (-ST):   -0.777481
Local:           -0.744598
--------------------------
Free energy:   -4737.644349
Extrapolated:  -4737.255609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.11370    1.79244
  0   359     -0.09221    1.74895
  0   360     -0.04345    1.62106
  0   361      0.12032    0.90817

  1   358     -0.09224    1.74900
  1   359     -0.02107    1.54752
  1   360      0.01782    1.39727
  1   361      0.10901    0.96448


Fermi level: 0.10190

No gap

Forces in eV/Ang:
  0 Cu   -0.00767   -0.03399    0.17691
  1 Cu    0.00520    0.08156   -0.05941
  2 Cu   -0.04301    0.32795    0.00114
  3 Cu   -0.12889    0.00879   -0.05356
  4 Cu    0.01810    0.06023    0.03464
  5 Cu   -0.06659   -0.02277    0.00436
  6 Cu    0.04703    0.05615    0.04468
  7 Cu    0.06566    0.15336   -0.22635
  8 Cu    0.07919   -0.14667    0.25678
  9 Cu    0.00306   -0.04254   -0.34429
 10 Cu   -0.01691    0.08062   -0.25612
 11 Cu   -0.13808    0.03882    0.02841
 12 Cu    0.00125    0.00169   -0.03704
 13 Cu    0.07586    0.05013   -0.06176
 14 Cu    0.03533   -0.05930    0.06487
 15 Cu   -0.03441    0.12916   -0.01142
 16 Cu   -0.01015    0.08650    0.04860
 17 Cu    0.04162   -0.10190   -0.01900
 18 Cu    0.06242    0.12057   -0.14642
 19 Cu   -0.13441   -0.08530    0.07741
 20 Cu   -0.02724   -0.10014   -0.00926
 21 Cu   -0.08671   -0.04001    0.11015
 22 Cu    0.01337    0.02061    0.00209
 23 Cu   -0.01329   -0.07028   -0.13007
 24 Cu    0.03280    0.00001   -0.01755
 25 Cu   -0.02113   -0.04777   -0.15251
 26 Cu   -0.00563   -0.10907    0.04195
 27 Cu   -0.09179   -0.04081   -0.00130
 28 Cu   -0.08103   -0.11354    0.05826
 29 Cu   -0.03479    0.00545    0.07318
 30 Cu    0.00472   -0.07281   -0.16875
 31 Cu   -0.04236    0.11859   -0.01838
 32 Cu    0.11608   -0.03336   -0.11849
 33 Cu    0.06496    0.01956    0.07269
 34 Cu   -0.10745   -0.06946   -0.05439
 35 Cu   -0.02199   -0.02597   -0.00558
 36 Cu   -0.04648    0.18044   -0.06603
 37 Cu    0.04218    0.00381   -0.05346
 38 Cu   -0.11243    0.03910   -0.09289
 39 Cu    0.00329   -0.04344   -0.02708
 40 Cu   -0.11304   -0.19619    0.20496
 41 Cu   -0.00744   -0.00037   -0.04973
 42 Cu    0.15576   -0.29698    0.21606
 43 Cu    0.08091    0.23358    0.09132
 44 Cu   -0.00556    0.04428    0.18355
 45 Cu    0.02910   -0.01227   -0.05702
 46 Cu   -0.01841    0.08256   -0.00059
 47 Cu   -0.06213   -0.07322   -0.04361
 48 Cu   -0.18901   -0.16378   -0.16371
 49 Cu   -0.02543    0.01532    0.08902
 50 Cu    0.05541    0.08494    0.00094
 51 Cu    0.00973    0.10174    0.08215
 52 Cu    0.05261    0.00516   -0.05335
 53 Cu    0.00416    0.03663    0.05472
 54 Cl    0.02210   -0.01411   -0.09554
 55 Cl   -0.11307    0.02711   -0.34660
 56 Cl    0.07066   -0.20699   -0.01514
 57 Cl    0.12323    0.06735   -0.02297
 58 Cl    0.05464    0.13148   -0.03835
 59 Cl   -0.06103    0.20596    0.04196
 60 Cl    0.14221   -0.08966    0.14304
 61 Cl    0.02252   -0.05698   -0.04985
 62 Cl    0.00062   -0.15407    0.01467
 63 Cl   -0.01780   -0.26838    0.62725
 64 Cl    0.20544   -0.42327   -0.27648
 65 Cl   -0.08136   -0.17139    0.10764
 66 Cl    0.02179   -0.07464    0.12461
 67 Cl    0.24174    0.02524    0.05102
 68 Cl    0.12110    0.22008    0.00986
 69 Cl    0.22299   -0.02917   -0.14070
 70 Cl   -0.01868    0.37455    0.34656
 71 Cl   -0.35447    0.24487    0.02791

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.727817    1.821283    9.630273    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.547366    0.477574   11.727509    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.076542    0.392888   11.671739    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.868278    1.777588   13.601768    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.500929    0.502611   15.409093    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.151761    0.538042   15.452249    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.816269    1.832268   17.264528    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.436099    0.509899   19.331250    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.061163    0.624661   19.088637    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.524087    3.137465   11.856466    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.561158    3.090246   15.486040    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.751070    3.159400   19.146467    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.966605    1.750021   10.147490    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.696372    0.462615   11.788433    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.046308    1.824565   13.585783    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.760216    0.484618   15.428086    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.110068    1.776878   17.353114    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.661781    0.432407   19.335451    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.379027    1.779782   10.015401    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.400312    4.494066    9.898974    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.088217    3.100103   11.753775    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.720491    3.192914   11.754993    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.434849    1.825847   13.570284    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.472711    4.456777   13.627385    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189627    3.128762   15.461457    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.794237    3.115803   15.503544    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.523879    1.844765   17.304216    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.542596    4.478653   17.344275    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.316487    3.249991   19.106438    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.928513    3.152158   19.206289    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.737355    4.468796   10.022957    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.821663    7.068883    9.994809    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.398360    5.741022   11.805635    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.126099    5.757813   11.756092    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.864061    4.448567   13.644078    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.802788    7.031360   13.599042    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.555374    5.688998   15.523472    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.156156    5.755330   15.477607    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.965436    4.410629   17.344588    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.843665    7.122826   17.286912    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.461668    5.722757   18.862090    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.032258    5.778326   19.260826    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.938098    4.589815    9.811115    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.950522    6.980025    9.685334    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.684295    5.770563   11.606880    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.041843    4.434103   13.665156    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.017219    7.012295   13.626825    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.769477    5.769932   15.478820    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.096612    4.382334   17.313922    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.009560    7.128132   17.268826    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.716757    5.789292   19.140830    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.373085    7.086131    9.567125    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.436832    7.026478   13.611039    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.386416    7.087189   17.317961    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.801242    4.094792   23.373761    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.822731    4.417563    6.127417    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.443230    5.484160    4.185755    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.300330    2.084379   20.932410    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.449157    4.975175   22.746255    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.182261   -0.477336    4.740519    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.769241    5.974014    8.179042    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.822150    1.368172   26.435956    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.695207    8.028476   24.837807    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.098216    0.470524    7.624100    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.854689    6.148493    6.917103    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.097865    1.998232   20.846816    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.039693    3.660738   24.173911    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.048348    3.524212    8.308228    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.510993    0.729797    7.995727    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.463376    7.004879   20.855839    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.940220    6.428316   20.857989    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.566981    2.975425    8.283824    ( 0.0000,  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 04:55:21 -4739.346723  -1.69
iter:   2 04:56:09 -4739.790267  -2.39  -2.10
iter:   3 04:56:58 -4738.082653  -3.61  -1.92
iter:   4 04:57:47 -4737.904526  -3.16  -2.30
iter:   5 04:58:36 -4737.403774  -2.99  -2.31
iter:   6 04:59:24 -4737.383732  -3.86  -2.54
iter:   7 05:00:12 -4737.367791c -4.11  -2.81
iter:   8 05:01:00 -4737.382794c -3.91  -2.94
iter:   9 05:01:47 -4737.361300c -4.57  -3.08
iter:  10 05:02:36 -4737.352733c -4.44  -3.29
iter:  11 05:03:24 -4737.355501c -4.90  -3.34
iter:  12 05:04:12 -4737.353933c -5.11  -3.59
iter:  13 05:05:00 -4737.359849c -5.94  -3.66
iter:  14 05:05:48 -4737.359072c -6.55  -3.67
iter:  15 05:06:36 -4737.356472c -6.32  -3.70
iter:  16 05:07:24 -4737.354435c -6.45  -3.91
iter:  17 05:08:13 -4737.354294c -6.47  -4.08c
iter:  18 05:09:01 -4737.355691c -6.57  -4.13c
iter:  19 05:09:50 -4737.355279c -7.60c -4.42c

Converged after 19 iterations.

Dipole moment: (-16.513233, -45.675505, -0.372350) |e|*Ang

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

Kinetic:       +542.631583
Potential:     -566.480206
External:        +0.000000
XC:            -4712.403134
Entropy (-ST):   -0.773528
Local:           -0.716757
--------------------------
Free energy:   -4737.742043
Extrapolated:  -4737.355279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.10001    1.79690
  0   359     -0.07413    1.74457
  0   360     -0.03328    1.63897
  0   361      0.13355    0.92242

  1   358     -0.07860    1.75437
  1   359     -0.00616    1.55169
  1   360      0.02821    1.42104
  1   361      0.14018    0.88955


Fermi level: 0.11800

No gap

Forces in eV/Ang:
  0 Cu   -0.04786    0.04267    0.19140
  1 Cu    0.03302    0.06541    0.03251
  2 Cu   -0.01406    0.35529    0.01117
  3 Cu   -0.15741    0.04070   -0.00424
  4 Cu    0.08756    0.05086    0.00678
  5 Cu   -0.10970   -0.02048   -0.00478
  6 Cu    0.19238   -0.13807    0.10068
  7 Cu    0.07085    0.17091   -0.31576
  8 Cu    0.08699   -0.11916    0.18085
  9 Cu   -0.00621   -0.03279   -0.23875
 10 Cu   -0.04571    0.12431   -0.27275
 11 Cu   -0.19198    0.00299    0.12525
 12 Cu    0.14712    0.31919   -0.52782
 13 Cu   -0.06508   -0.00142    0.11180
 14 Cu    0.04558   -0.05171    0.03888
 15 Cu   -0.05833    0.10896   -0.06188
 16 Cu   -0.09214   -0.01045   -0.00013
 17 Cu    0.02246    0.08736   -0.14777
 18 Cu    0.09621    0.14639   -0.27190
 19 Cu   -0.02572   -0.06163   -0.04131
 20 Cu    0.00809   -0.05897    0.04327
 21 Cu   -0.06983   -0.01761    0.12656
 22 Cu    0.03092   -0.04102    0.04078
 23 Cu   -0.07069   -0.05903   -0.04865
 24 Cu    0.01579    0.03455   -0.09601
 25 Cu   -0.03586   -0.05245   -0.23953
 26 Cu   -0.00714   -0.13874    0.09682
 27 Cu   -0.10044    0.00225   -0.09454
 28 Cu   -0.15413   -0.08100    0.10329
 29 Cu   -0.01488   -0.04746    0.17672
 30 Cu   -0.08571    0.05710   -0.16179
 31 Cu   -0.09270   -0.03847   -0.17351
 32 Cu    0.19092   -0.07332   -0.15649
 33 Cu   -0.00871   -0.02490    0.05328
 34 Cu   -0.10128   -0.08890   -0.09226
 35 Cu    0.00075    0.01682    0.04711
 36 Cu   -0.06108    0.17032   -0.06827
 37 Cu    0.01023   -0.04439   -0.01985
 38 Cu   -0.07901    0.09337   -0.18380
 39 Cu   -0.06104   -0.06941    0.08225
 40 Cu   -0.13231   -0.24327    0.01567
 41 Cu    0.06130   -0.07462   -0.07977
 42 Cu    0.17517   -0.72128    0.04712
 43 Cu    0.19502    0.49985   -0.01759
 44 Cu   -0.01609    0.03482    0.24548
 45 Cu    0.06298   -0.01960   -0.04329
 46 Cu    0.03191    0.13784    0.00556
 47 Cu   -0.06243   -0.06221   -0.00550
 48 Cu   -0.16101   -0.05208   -0.16497
 49 Cu    0.03392   -0.06072    0.06803
 50 Cu    0.07760   -0.01646    0.02077
 51 Cu    0.01345   -0.01767    0.20950
 52 Cu    0.01528    0.04985    0.02827
 53 Cu    0.01489    0.15750    0.02940
 54 Cl    0.02977    0.00411   -0.12048
 55 Cl   -0.28492    0.29069   -0.17744
 56 Cl   -0.04143    0.25955    0.12429
 57 Cl    0.02712    0.20670   -0.04795
 58 Cl    0.18096   -0.14305    0.21769
 59 Cl    0.05998   -0.25765   -0.08088
 60 Cl    0.11514   -0.02839    0.31040
 61 Cl    0.00731    0.14684    0.22231
 62 Cl    0.01698   -0.36427   -0.26017
 63 Cl    0.07404   -0.38495    0.48515
 64 Cl    0.31902   -0.52338   -0.41933
 65 Cl    0.02614   -0.18558    0.09880
 66 Cl   -0.09964    0.17067   -0.12700
 67 Cl    0.23023   -0.03260   -0.05996
 68 Cl    0.07858    0.18933    0.13173
 69 Cl    0.10051   -0.03298   -0.15980
 70 Cl    0.07393    0.37135    0.80510
 71 Cl   -0.50459    0.08347    0.39199

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.729591    1.797649    9.643227    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.558728    0.483879   11.716915    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.072005    0.482338   11.678091    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.850360    1.775105   13.588073    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.499419    0.514737   15.419626    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.139891    0.525276   15.451565    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.817037    1.867425   17.258452    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.476279    0.558659   19.262510    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.067296    0.578828   19.152139    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.533053    3.109802   11.770515    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.560643    3.117257   15.417241    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.718915    3.203878   19.135151    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.970850    1.729830   10.140910    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.723842    0.470613   11.788336    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.060533    1.814429   13.591442    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.755831    0.516578   15.431751    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.112171    1.826148   17.361478    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.677209    0.403550   19.327143    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.402467    1.845609    9.990583    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.392344    4.519472    9.911316    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.065555    3.086940   11.728520    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.698817    3.159764   11.795241    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.426284    1.832283   13.563831    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.466715    4.443921   13.572066    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201175    3.132208   15.459791    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.784184    3.114709   15.464965    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.518935    1.812834   17.314589    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.512945    4.441326   17.359213    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.296882    3.184332   19.136901    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.896941    3.139864   19.227468    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.761712    4.458257    9.977783    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.804746    7.063605    9.974480    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.435016    5.745205   11.783802    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.141438    5.762349   11.751081    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.848775    4.431969   13.619320    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.804069    7.025963   13.584022    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.541160    5.730181   15.494555    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.171161    5.756424   15.442193    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.933677    4.440022   17.318558    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.843015    7.125673   17.271215    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.438635    5.695241   18.973514    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.027798    5.769028   19.233041    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.969543    4.514810    9.934621    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.958272    7.080474    9.733909    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.692059    5.805425   11.653982    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.049990    4.431880   13.613045    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.015632    7.032847   13.612107    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.759725    5.745127   15.448651    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.057488    4.350092   17.260816    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.002472    7.129819   17.298209    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.738240    5.796014   19.123458    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.384606    7.105964    9.617499    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.449942    7.029751   13.584657    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.396953    7.069262   17.316773    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.833462    4.105497   23.326333    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.761529    4.431157    6.060248    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.471088    5.480178    4.234517    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.259574    2.102252   20.939864    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.455748    5.004807   22.714055    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.205431   -0.459287    4.814685    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.763984    5.936791    8.249554    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.820575    1.355420   26.380865    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.701101    7.977038   24.814460    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.131988    0.429562    7.748809    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.861154    6.056755    6.892238    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.113542    1.928473   20.922664    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.028994    3.708110   24.167756    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.004507    3.506919    8.284840    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.545846    0.761648    8.011336    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.487093    7.034288   20.826034    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.924604    6.470007   21.024568    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.478620    2.947917    8.257304    ( 0.0000,  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 05:11:08 -4808.145071  -0.96
iter:   2 05:11:57 -5452.275567  +1.05  -1.24
iter:   3 05:12:45 -4761.627012  +0.23  -0.68
iter:   4 05:13:35 -4753.286808  -1.25  -1.72
iter:   5 05:14:24 -4754.301016  -2.28  -1.60
iter:   6 05:15:12 -4754.073180  -3.08  -1.58
iter:   7 05:16:00 -4757.180096  -3.09  -1.58
iter:   8 05:16:48 -4762.073488  -1.91  -1.53
iter:   9 05:17:37 -4749.329207  -1.88  -1.50
iter:  10 05:18:26 -4741.803248  -2.10  -1.68
iter:  11 05:19:15 -4739.527179  -2.67  -2.01
iter:  12 05:20:03 -4738.969872  -3.20  -2.09
iter:  13 05:20:52 -4738.089622  -2.63  -2.14
iter:  14 05:21:40 -4737.945509  -4.23  -2.21
iter:  15 05:22:27 -4737.818464c -3.07  -2.35
iter:  16 05:23:15 -4737.813524c -3.65  -2.63
iter:  17 05:24:03 -4737.782354c -3.33  -2.59
iter:  18 05:24:52 -4737.761487c -4.65  -2.86
iter:  19 05:25:40 -4737.821289c -4.09  -2.94
iter:  20 05:26:29 -4737.780370c -4.38  -2.79
iter:  21 05:27:18 -4737.772200c -5.54  -3.01
iter:  22 05:28:06 -4737.736749c -4.91  -3.04
iter:  23 05:28:55 -4737.746281c -5.88  -3.19
iter:  24 05:29:43 -4737.735422c -4.70  -3.29
iter:  25 05:30:31 -4737.739844c -5.95  -3.36
iter:  26 05:31:20 -4737.740985c -5.27  -3.44
iter:  27 05:32:08 -4737.741110c -6.65  -3.85
iter:  28 05:32:57 -4737.743548c -6.09  -3.95
iter:  29 05:33:44 -4737.741283c -7.06  -4.09c
iter:  30 05:34:32 -4737.743140c -6.93  -4.18c
iter:  31 05:35:22 -4737.742304c -7.87c -4.23c

Converged after 31 iterations.

Dipole moment: (-13.967609, -40.757579, -0.557554) |e|*Ang

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

Kinetic:       +538.735227
Potential:     -563.367343
External:        +0.000000
XC:            -4712.012626
Entropy (-ST):   -0.765452
Local:           -0.714837
--------------------------
Free energy:   -4738.125030
Extrapolated:  -4737.742304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.06471    1.79287
  0   359     -0.04631    1.75614
  0   360     -0.00301    1.64729
  0   361      0.15863    0.96246

  1   358     -0.04467    1.75260
  1   359      0.01521    1.59122
  1   360      0.06490    1.40623
  1   361      0.18839    0.81575


Fermi level: 0.15111

No gap

Forces in eV/Ang:
  0 Cu   -0.00682    0.24856    0.20530
  1 Cu   -0.07115   -0.04413    0.07690
  2 Cu    0.11815    0.05081   -0.01390
  3 Cu   -0.09281    0.07849    0.07408
  4 Cu    0.10619    0.00964   -0.01401
  5 Cu   -0.07704    0.00388   -0.00372
  6 Cu    0.24214   -0.25842    0.14276
  7 Cu   -0.09512    0.05948   -0.14842
  8 Cu    0.14507    0.04620   -0.00230
  9 Cu   -0.06725    0.04616    0.10991
 10 Cu   -0.03449    0.05061    0.01034
 11 Cu   -0.13788   -0.09652    0.15970
 12 Cu    0.08239    0.39073   -0.59421
 13 Cu   -0.21330   -0.03039    0.14001
 14 Cu    0.02544   -0.01147   -0.06350
 15 Cu   -0.05918   -0.02167   -0.07980
 16 Cu   -0.13095   -0.24221   -0.13104
 17 Cu    0.09002    0.05754    0.04327
 18 Cu    0.07868    0.12436   -0.13666
 19 Cu    0.08539   -0.09288   -0.07904
 20 Cu    0.06991    0.09086    0.08645
 21 Cu    0.04316    0.04773   -0.11870
 22 Cu    0.00392   -0.10965    0.11152
 23 Cu   -0.14220    0.02220    0.17338
 24 Cu   -0.06260    0.02146   -0.14153
 25 Cu   -0.06537   -0.05625   -0.18923
 26 Cu   -0.02129   -0.02017    0.11051
 27 Cu   -0.07679    0.06672   -0.10822
 28 Cu   -0.16847    0.02965    0.11244
 29 Cu    0.03938   -0.02208    0.19364
 30 Cu   -0.14373    0.08255    0.07813
 31 Cu    0.13917    0.11026    0.09682
 32 Cu    0.11763   -0.06443   -0.05154
 33 Cu   -0.12426   -0.02887    0.01152
 34 Cu   -0.01664   -0.01365   -0.10516
 35 Cu    0.04058    0.06315    0.12109
 36 Cu   -0.05236    0.05437   -0.06030
 37 Cu   -0.07204   -0.05963    0.05091
 38 Cu   -0.06732    0.06441   -0.02042
 39 Cu   -0.16239   -0.09355    0.24487
 40 Cu    0.01289   -0.00462    0.04157
 41 Cu    0.03982   -0.04462    0.01556
 42 Cu    0.02836   -0.29141   -0.19296
 43 Cu    0.14639   -0.13523    0.08989
 44 Cu    0.06931    0.02223   -0.03987
 45 Cu    0.04832    0.03035    0.00246
 46 Cu    0.09779    0.09430    0.00896
 47 Cu   -0.03067    0.01068    0.05638
 48 Cu    0.13750    0.39550    0.24302
 49 Cu    0.15573   -0.23347   -0.06072
 50 Cu   -0.02460   -0.18887    0.04598
 51 Cu    0.05315   -0.27043    0.41180
 52 Cu   -0.06168    0.10443    0.15201
 53 Cu   -0.02305    0.20901   -0.04599
 54 Cl    0.02853   -0.00702   -0.07934
 55 Cl    0.08509   -0.37767   -0.52299
 56 Cl   -0.14687    0.67066    0.25252
 57 Cl    0.00780    0.16593   -0.18676
 58 Cl    0.19079   -0.16981    0.26038
 59 Cl    0.16795   -0.67069   -0.19693
 60 Cl   -0.15766   -0.00219   -0.11725
 61 Cl    0.00527    0.18025    0.24378
 62 Cl    0.02080   -0.35916   -0.29077
 63 Cl   -0.06493   -0.29578    0.16945
 64 Cl    0.05557    0.11260   -0.09140
 65 Cl    0.00620    0.02503   -0.21293
 66 Cl   -0.10683    0.15487   -0.14774
 67 Cl    0.44918   -0.05331   -0.10748
 68 Cl    0.11506    0.03182   -0.11347
 69 Cl   -0.04611   -0.12617   -0.12897
 70 Cl   -0.01926    0.20719   -0.14899
 71 Cl   -0.51106    0.27884    0.41191

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.727937    1.817931    9.693398    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.552221    0.492277   11.713274    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.077481    0.499711   11.674878    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.831024    1.779051   13.583852    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.505129    0.519999   15.418697    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.124685    0.528569   15.452807    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.834917    1.851842   17.274759    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.479891    0.572214   19.246620    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.084798    0.580677   19.158404    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.519872    3.118321   11.749353    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.555478    3.120664   15.397734    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.689831    3.192305   19.152898    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.971328    1.773065   10.090119    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.712443    0.473394   11.787553    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.062556    1.809928   13.587944    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.746260    0.527051   15.428047    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.104427    1.807027   17.367283    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.689036    0.386648   19.346207    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.405844    1.845246    9.965786    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.389792    4.500171    9.955367    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.056691    3.075734   11.733504    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.693113    3.159760   11.795227    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.424920    1.824204   13.567733    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.451605    4.435759   13.573116    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201418    3.131051   15.451244    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.775985    3.102946   15.441703    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.520855    1.809249   17.332024    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497790    4.450010   17.352848    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.277582    3.192255   19.150566    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.896263    3.141785   19.250595    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.741832    4.462902    9.959821    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.814410    7.091549    9.986124    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.448402    5.743978   11.772018    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.129218    5.765817   11.767133    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.836202    4.423843   13.612424    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.798633    7.029253   13.592851    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.531238    5.745974   15.493656    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.167319    5.751940   15.440316    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.921423    4.440802   17.307847    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.830848    7.115545   17.282367    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.418356    5.661067   18.954493    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.015133    5.764303   19.226424    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.986536    4.498225    9.944898    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.976337    7.085312    9.731755    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.694747    5.817731   11.670481    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.053316    4.434368   13.612127    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.020385    7.047589   13.617357    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.748298    5.741701   15.451408    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.046126    4.358387   17.265306    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.002937    7.120877   17.295236    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.731910    5.803386   19.130035    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.394804    7.081269    9.650596    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.445312    7.036830   13.591195    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.388588    7.092657   17.321381    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.819813    4.080633   23.338657    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.793814    4.421018    5.888682    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.465953    5.482575    4.216487    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.234704    2.087627   20.930647    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.490340    4.989759   22.769495    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.190753   -0.484226    4.757238    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.812628    5.949302    8.237872    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.830124    1.333984   26.436876    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.700788    7.970112   24.828762    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.095219    0.371226    7.852709    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.904778    6.002833    6.859281    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.091298    1.948542   20.916887    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.022624    3.677521   24.199152    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.096386    3.500566    8.282878    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.576373    0.783131    7.979009    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.529273    7.003790   20.806191    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.923562    6.574437   20.978308    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.430380    3.041958    8.291809    ( 0.0000,  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 05:36:40 -4739.150045  -1.73
iter:   2 05:37:33 -4738.849229  -2.64  -2.23
iter:   3 05:38:28 -4738.513810  -3.43  -2.23
iter:   4 05:39:17 -4738.671609c -3.47  -2.36
iter:   5 05:40:07 -4738.139376  -2.99  -2.32
iter:   6 05:40:55 -4738.070544  -3.78  -2.75
iter:   7 05:41:44 -4738.185356c -3.59  -2.70
iter:   8 05:42:32 -4738.170536c -4.57  -2.80
iter:   9 05:43:20 -4738.059668c -4.36  -2.84
iter:  10 05:44:08 -4738.114336c -4.68  -3.01
iter:  11 05:44:57 -4738.063205c -4.92  -2.99
iter:  12 05:45:45 -4738.073434c -5.39  -3.40
iter:  13 05:46:34 -4738.060684c -4.93  -3.41
iter:  14 05:47:22 -4738.062878c -6.22  -3.60
iter:  15 05:48:11 -4738.065769c -6.03  -3.73
iter:  16 05:48:59 -4738.063270c -6.10  -3.75
iter:  17 05:49:47 -4738.064145c -6.53  -3.85
iter:  18 05:50:36 -4738.063871c -6.70  -3.89
iter:  19 05:51:24 -4738.061642c -6.68  -3.97
iter:  20 05:52:13 -4738.066620c -6.19  -3.85
iter:  21 05:53:02 -4738.064005c -6.93  -3.93
iter:  22 05:53:51 -4738.063323c -6.87  -4.60c
iter:  23 05:54:40 -4738.063662c -7.33  -4.66c
iter:  24 05:55:29 -4738.063985c -8.28c -4.89c

Converged after 24 iterations.

Dipole moment: (-14.474217, -41.311494, -0.612160) |e|*Ang

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

Kinetic:       +539.640653
Potential:     -564.170688
External:        +0.000000
XC:            -4712.442147
Entropy (-ST):   -0.761989
Local:           -0.710808
--------------------------
Free energy:   -4738.444979
Extrapolated:  -4738.063985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.04803    1.79939
  0   359     -0.02455    1.75285
  0   360      0.01694    1.64813
  0   361      0.17803    0.96659

  1   358     -0.02607    1.75612
  1   359      0.03071    1.60639
  1   360      0.07631    1.44239
  1   361      0.22134    0.75513


Fermi level: 0.17135

No gap

Forces in eV/Ang:
  0 Cu    0.06619    0.15134    0.11026
  1 Cu   -0.11318    0.00884    0.08897
  2 Cu    0.09273   -0.03351    0.01073
  3 Cu   -0.01193    0.06567    0.05777
  4 Cu    0.01507   -0.01747    0.04070
  5 Cu   -0.00274   -0.00679   -0.00378
  6 Cu    0.12027   -0.07727    0.06302
  7 Cu   -0.02342   -0.06887   -0.12721
  8 Cu    0.11841    0.03722   -0.01361
  9 Cu   -0.03391    0.00081    0.22953
 10 Cu   -0.03516    0.02451    0.19745
 11 Cu    0.02274    0.01188   -0.05895
 12 Cu   -0.04668   -0.01370   -0.15041
 13 Cu   -0.07236    0.07873   -0.01203
 14 Cu   -0.00811    0.01071   -0.09267
 15 Cu   -0.01510   -0.06981   -0.01031
 16 Cu   -0.11353   -0.09112   -0.18958
 17 Cu    0.03963    0.16199   -0.13153
 18 Cu    0.04177    0.11478   -0.07117
 19 Cu    0.10541   -0.01558   -0.08423
 20 Cu    0.06680    0.14016    0.03744
 21 Cu    0.05426   -0.00620   -0.06517
 22 Cu   -0.03707   -0.07325    0.07800
 23 Cu   -0.08464    0.06515    0.13568
 24 Cu   -0.10910   -0.00356   -0.07518
 25 Cu   -0.01861    0.02403   -0.02958
 26 Cu   -0.00650    0.01710    0.07011
 27 Cu   -0.04351    0.01088   -0.05013
 28 Cu   -0.16209    0.07722   -0.00239
 29 Cu   -0.02441   -0.01545    0.09234
 30 Cu    0.09979    0.04962   -0.03016
 31 Cu    0.08487    0.04768    0.00956
 32 Cu    0.03971    0.00581    0.02722
 33 Cu   -0.09432   -0.05046   -0.03221
 34 Cu    0.00841    0.04463   -0.07764
 35 Cu    0.04821    0.05720    0.08044
 36 Cu   -0.03766   -0.01872   -0.06827
 37 Cu   -0.09874   -0.01836    0.05821
 38 Cu   -0.07806   -0.05226    0.02985
 39 Cu   -0.11953   -0.05956    0.14636
 40 Cu    0.10414    0.11757    0.21291
 41 Cu    0.04408   -0.01212    0.00036
 42 Cu   -0.20765    0.15802    0.14388
 43 Cu    0.14975   -0.09941    0.01634
 44 Cu    0.10194   -0.01520   -0.09089
 45 Cu   -0.01059    0.06855   -0.03091
 46 Cu    0.04760    0.00839   -0.00653
 47 Cu   -0.00772    0.02549    0.01662
 48 Cu    0.05977    0.20528    0.12252
 49 Cu    0.10634   -0.15824   -0.06941
 50 Cu   -0.02204   -0.26231   -0.04286
 51 Cu    0.17672   -0.33512    0.61490
 52 Cu   -0.04111    0.08450    0.11004
 53 Cu   -0.00924    0.09502   -0.05983
 54 Cl    0.03043    0.00679   -0.10600
 55 Cl   -0.11024    0.03477   -0.26088
 56 Cl   -0.01661    0.19656    0.08705
 57 Cl   -0.06651    0.14703    0.04283
 58 Cl    0.10020    0.01505    0.03861
 59 Cl    0.04499   -0.19979   -0.05476
 60 Cl   -0.13517    0.04828   -0.09810
 61 Cl    0.02548   -0.08291   -0.08744
 62 Cl   -0.00248   -0.10495    0.04721
 63 Cl   -0.09503   -0.01070   -0.03556
 64 Cl    0.22809   -0.15053   -0.31870
 65 Cl    0.06383    0.03592   -0.09355
 66 Cl   -0.02413   -0.01216    0.04833
 67 Cl    0.08200    0.03018    0.04603
 68 Cl    0.11026   -0.20199   -0.04857
 69 Cl   -0.12613   -0.09643   -0.01813
 70 Cl   -0.00672    0.00199   -0.02180
 71 Cl   -0.22760   -0.04782   -0.32445

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.740161    1.847574    9.741962    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.534377    0.498175   11.722396    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.094801    0.528115   11.679964    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.813597    1.792541   13.591674    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.514417    0.524871   15.428047    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.116404    0.526518   15.454060    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.868235    1.834882   17.295202    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.483474    0.589174   19.200623    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.118832    0.566327   19.172145    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.511979    3.114811   11.752665    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.547303    3.134804   15.400900    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.660680    3.195263   19.153698    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.971752    1.794203   10.030159    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.701965    0.486621   11.789160    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.069740    1.805889   13.578727    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.739092    0.530009   15.423711    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.082324    1.791183   17.341277    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.710505    0.399159   19.336984    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.423261    1.879363    9.929620    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.408850    4.491244    9.957634    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.065115    3.088552   11.745663    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.699065    3.153548   11.798050    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.420195    1.809716   13.585755    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.430324    4.439462   13.586926    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.187387    3.131206   15.432646    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.766781    3.099563   15.411498    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.518661    1.802724   17.351511    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.476214    4.448128   17.341777    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.235421    3.190402   19.174588    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.886327    3.138965   19.287249    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.750847    4.464708    9.932704    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.830401    7.112832    9.984042    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.475349    5.742643   11.764001    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.116249    5.763095   11.773779    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.827594    4.423479   13.591393    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.807900    7.039376   13.611686    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.519384    5.764889   15.471938    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.154207    5.747490   15.442855    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.894238    4.443370   17.298751    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.804831    7.098857   17.312530    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.424901    5.656635   19.021342    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.024694    5.750111   19.211894    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.980001    4.480636    9.988231    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.012966    7.096312    9.756394    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.718210    5.827804   11.679689    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.059482    4.445910   13.597494    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.034287    7.062925   13.618268    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.741156    5.739428   15.449335    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.047243    4.398015   17.282116    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.026371    7.086137   17.293210    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.734675    5.769130   19.133346    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.426666    7.020380    9.777743    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.441259    7.056528   13.609975    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.390593    7.119499   17.314444    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.864383    4.077483   23.291694    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.738670    4.373351    5.802110    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.483333    5.503138    4.329471    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.208036    2.125718   20.935523    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.532491    5.019975   22.752625    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.225253   -0.491053    4.812471    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.755507    5.937016    8.236252    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.834102    1.330122   26.360351    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.700410    7.938515   24.763960    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.091752    0.342280    7.894997    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.944619    5.942782    6.817046    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.077359    1.924510   20.914798    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.006064    3.678047   24.169564    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.111942    3.495121    8.254266    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.609862    0.785284    7.951458    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.490426    6.988623   20.785103    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.912205    6.600759   21.013365    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.329769    3.060478    8.243021    ( 0.0000,  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 05:56:46 -4738.987560  -1.58
iter:   2 05:57:35 -4739.068540  -2.79  -2.16
iter:   3 05:58:23 -4738.621225  -3.47  -2.27
iter:   4 05:59:12 -4738.567304  -3.48  -2.36
iter:   5 06:00:00 -4739.074888  -3.17  -2.41
iter:   6 06:00:48 -4738.475315  -3.37  -2.07
iter:   7 06:01:37 -4738.380536  -4.19  -2.63
iter:   8 06:02:26 -4738.286801c -3.72  -2.77
iter:   9 06:03:15 -4738.302911c -4.83  -2.78
iter:  10 06:04:03 -4738.315292c -4.43  -3.11
iter:  11 06:04:52 -4738.311798c -4.54  -3.24
iter:  12 06:05:40 -4738.301803c -5.30  -3.25
iter:  13 06:06:29 -4738.299474c -5.30  -3.52
iter:  14 06:07:18 -4738.298978c -5.51  -3.62
iter:  15 06:08:06 -4738.298064c -5.89  -3.79
iter:  16 06:08:55 -4738.298432c -5.90  -3.94
iter:  17 06:09:44 -4738.298798c -7.16  -4.16c
iter:  18 06:10:33 -4738.298243c -6.62  -4.25c
iter:  19 06:11:22 -4738.299552c -6.85  -4.27c
iter:  20 06:12:10 -4738.298359c -7.68c -4.36c

Converged after 20 iterations.

Dipole moment: (-13.269655, -39.298710, -0.574859) |e|*Ang

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

Kinetic:       +536.615932
Potential:     -561.654962
External:        +0.000000
XC:            -4712.158910
Entropy (-ST):   -0.762485
Local:           -0.719176
--------------------------
Free energy:   -4738.679601
Extrapolated:  -4738.298359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.05850    1.79689
  0   359     -0.03622    1.75246
  0   360      0.01255    1.62597
  0   361      0.16855    0.95481

  1   358     -0.03752    1.75527
  1   359      0.01514    1.61803
  1   360      0.06966    1.42125
  1   361      0.21311    0.73822


Fermi level: 0.15950

No gap

Forces in eV/Ang:
  0 Cu    0.02959   -0.10872   -0.08825
  1 Cu   -0.06295    0.05360    0.05326
  2 Cu    0.03210   -0.07742    0.02789
  3 Cu    0.06796    0.02778    0.01672
  4 Cu   -0.08896   -0.00998    0.08083
  5 Cu    0.09091   -0.00848    0.03724
  6 Cu   -0.04403    0.11116   -0.02237
  7 Cu    0.00602   -0.09008    0.02986
  8 Cu    0.01848   -0.06076   -0.03697
  9 Cu    0.01865    0.00295    0.12884
 10 Cu   -0.05411   -0.00431    0.24546
 11 Cu    0.08842    0.04357   -0.23979
 12 Cu   -0.00529   -0.18604    0.11121
 13 Cu    0.05309    0.09677   -0.13062
 14 Cu   -0.06639    0.04283    0.00561
 15 Cu    0.03123   -0.06461    0.06443
 16 Cu   -0.03217    0.10505   -0.11168
 17 Cu    0.04400    0.10161   -0.07030
 18 Cu   -0.04664   -0.02927   -0.06398
 19 Cu   -0.00966   -0.05518   -0.08583
 20 Cu    0.06541    0.10986   -0.04065
 21 Cu   -0.01541   -0.02582    0.01120
 22 Cu   -0.03840    0.03634   -0.01322
 23 Cu    0.04493    0.07506    0.02899
 24 Cu   -0.10813   -0.02171    0.05606
 25 Cu    0.03393    0.09818    0.16091
 26 Cu   -0.00551    0.05094   -0.01782
 27 Cu   -0.00209   -0.05397    0.01026
 28 Cu   -0.04906    0.09475   -0.09118
 29 Cu   -0.04768   -0.02881   -0.03394
 30 Cu    0.08974    0.06545   -0.03261
 31 Cu    0.05654   -0.07097   -0.19713
 32 Cu    0.00268    0.07982    0.05463
 33 Cu    0.02095   -0.03216   -0.03265
 34 Cu   -0.00236    0.08059    0.04879
 35 Cu    0.02199    0.03561   -0.01893
 36 Cu    0.00664   -0.11481   -0.02779
 37 Cu   -0.08786    0.02817    0.09202
 38 Cu   -0.06453   -0.08414    0.10307
 39 Cu   -0.00401   -0.02697   -0.00995
 40 Cu    0.08624    0.11804    0.11745
 41 Cu    0.04845    0.03270    0.00346
 42 Cu   -0.06576    0.13532   -0.11338
 43 Cu    0.10558   -0.03016   -0.10487
 44 Cu    0.01436   -0.03702    0.08481
 45 Cu   -0.08779    0.05133    0.00506
 46 Cu   -0.03476   -0.07638   -0.03259
 47 Cu   -0.00738    0.02302   -0.00227
 48 Cu   -0.02023   -0.02139    0.06270
 49 Cu   -0.01924   -0.01897   -0.01092
 50 Cu   -0.07853   -0.14961   -0.06515
 51 Cu   -0.01134    0.16975    0.03760
 52 Cu    0.00687    0.00237   -0.02239
 53 Cu    0.02435   -0.09855   -0.01502
 54 Cl    0.02654    0.00527   -0.10111
 55 Cl   -0.00819   -0.11770   -0.39100
 56 Cl    0.18916   -0.57777   -0.13551
 57 Cl   -0.13646   -0.00136    0.10161
 58 Cl    0.06672    0.05421   -0.02275
 59 Cl   -0.16009    0.57683    0.12797
 60 Cl    0.00387    0.04344    0.13135
 61 Cl    0.03081   -0.16518   -0.18384
 62 Cl   -0.00696   -0.02432    0.13307
 63 Cl    0.07554   -0.16037    0.50208
 64 Cl    0.07342    0.11667   -0.16266
 65 Cl    0.11052    0.08400   -0.02282
 66 Cl    0.00658   -0.07591    0.11601
 67 Cl   -0.02505    0.08440    0.18024
 68 Cl    0.01580   -0.21201    0.10041
 69 Cl   -0.08921   -0.06561   -0.05126
 70 Cl   -0.01900    0.06681   -0.02459
 71 Cl   -0.11728    0.07582   -0.29041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.747771    1.855912    9.784833    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.520294    0.510920   11.735519    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.109653    0.538098   11.687906    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.807976    1.801329   13.595163    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.508153    0.526111   15.435304    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.112564    0.526185   15.456074    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.881480    1.837113   17.300523    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.499720    0.586668   19.177638    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.137316    0.567686   19.178700    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.503769    3.118070   11.765128    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.536771    3.139930   15.415445    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.647026    3.204667   19.138415    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.970161    1.802187    9.989378    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.699731    0.506634   11.780163    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.065060    1.808946   13.572759    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.733816    0.529819   15.428388    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.066920    1.791548   17.322385    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.725814    0.401979   19.341479    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.426047    1.893454    9.893202    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.419769    4.481733    9.991034    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.061584    3.098848   11.738914    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.690181    3.140681   11.803731    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.408554    1.803907   13.593386    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.416178    4.442749   13.588902    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.172826    3.129020   15.427545    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.760659    3.103937   15.404299    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.519517    1.803094   17.369396    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.456976    4.440602   17.337800    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.201441    3.197651   19.183801    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.872093    3.126049   19.310800    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.757458    4.483831    9.908703    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.846613    7.123651    9.973033    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.493399    5.755918   11.766833    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.100686    5.759182   11.779855    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.820630    4.426442   13.585165    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.808233    7.049099   13.621284    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.508567    5.763919   15.459352    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.137623    5.743840   15.443681    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.871935    4.437231   17.295816    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.788286    7.092544   17.320892    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.420142    5.654837   19.033289    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.016405    5.751944   19.206092    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.971281    4.495026   10.041154    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.047999    7.104904    9.755203    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.729728    5.843415   11.705043    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.051770    4.457217   13.585291    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.038275    7.069531   13.620101    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.730350    5.737093   15.442446    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.034640    4.408454   17.284955    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.028786    7.071191   17.282680    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.721278    5.739442   19.117350    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.451435    6.995373    9.860047    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.435183    7.067001   13.617353    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.384949    7.123938   17.306539    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.869757    4.064680   23.253305    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.743910    4.367060    5.602277    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.497881    5.493141    4.343414    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.194292    2.100969   20.941445    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.571067    5.049909   22.779343    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.211308   -0.488105    4.809239    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.785488    5.954968    8.242296    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.845789    1.296308   26.319768    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.701939    7.888215   24.744490    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.068770    0.274985    8.056918    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.996953    5.877604    6.777028    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.080828    1.952611   20.923398    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.999661    3.667412   24.180590    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.158033    3.485133    8.270815    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.651038    0.759498    7.944186    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.504677    6.960409   20.769286    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.902057    6.674409   20.994265    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.270356    3.130522    8.220062    ( 0.0000,  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 06:13:27 -4740.510813  -1.77
iter:   2 06:14:15 -4741.887627  -2.31  -2.10
iter:   3 06:15:04 -4739.385405  -3.59  -1.86
iter:   4 06:15:53 -4739.050654  -2.94  -2.27
iter:   5 06:16:41 -4738.499417  -3.01  -2.34
iter:   6 06:17:30 -4738.489960  -3.99  -2.57
iter:   7 06:18:18 -4738.477511c -4.48  -2.91
iter:   8 06:19:06 -4738.488949c -3.83  -2.99
iter:   9 06:19:54 -4738.469910c -4.88  -3.19
iter:  10 06:20:43 -4738.461284c -4.16  -3.26
iter:  11 06:21:32 -4738.463094c -5.17  -3.43
iter:  12 06:22:21 -4738.468529c -5.29  -3.53
iter:  13 06:23:09 -4738.465786c -6.14  -3.74
iter:  14 06:23:57 -4738.464698c -6.03  -3.90
iter:  15 06:24:46 -4738.464245c -6.61  -3.98
iter:  16 06:25:35 -4738.466336c -6.02  -4.04c
iter:  17 06:26:22 -4738.465876c -6.88  -4.22c
iter:  18 06:27:10 -4738.465910c -6.90  -4.39c
iter:  19 06:27:59 -4738.465146c -6.89  -4.47c
iter:  20 06:28:48 -4738.465041c -7.44c -4.64c

Converged after 20 iterations.

Dipole moment: (-12.085409, -35.622242, -0.640391) |e|*Ang

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

Kinetic:       +537.801193
Potential:     -562.752987
External:        +0.000000
XC:            -4712.428739
Entropy (-ST):   -0.756649
Local:           -0.706184
--------------------------
Free energy:   -4738.843366
Extrapolated:  -4738.465041

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.04261    1.80443
  0   359     -0.01461    1.74916
  0   360      0.03198    1.62798
  0   361      0.19377    0.92924

  1   358     -0.01575    1.75166
  1   359      0.02841    1.63868
  1   360      0.08722    1.43163
  1   361      0.24913    0.66571


Fermi level: 0.17960

No gap

Forces in eV/Ang:
  0 Cu    0.02437   -0.07671   -0.04392
  1 Cu   -0.04479    0.03812    0.04931
  2 Cu    0.01787   -0.04415    0.04115
  3 Cu    0.06387    0.01571    0.02248
  4 Cu   -0.07995    0.01132    0.06819
  5 Cu    0.09942   -0.00571    0.04891
  6 Cu   -0.09736    0.09177   -0.04242
  7 Cu   -0.01977   -0.02692    0.07038
  8 Cu   -0.00691   -0.10618   -0.03212
  9 Cu    0.03853    0.02212    0.01955
 10 Cu   -0.05411   -0.01817    0.15149
 11 Cu   -0.02562   -0.08255   -0.10777
 12 Cu    0.03099   -0.08173    0.13347
 13 Cu    0.08942    0.04564   -0.14820
 14 Cu   -0.08096    0.05709    0.10394
 15 Cu    0.02798   -0.04478    0.05635
 16 Cu    0.02748    0.12023   -0.00449
 17 Cu    0.01195    0.21507   -0.20826
 18 Cu   -0.05894   -0.06018    0.04940
 19 Cu   -0.01135   -0.01648   -0.08957
 20 Cu    0.04978    0.05576    0.00295
 21 Cu   -0.00462   -0.03148    0.02246
 22 Cu   -0.00762    0.08449   -0.02383
 23 Cu    0.07567    0.05274    0.00601
 24 Cu   -0.07647   -0.01308    0.08355
 25 Cu    0.01128    0.08647    0.17100
 26 Cu   -0.02323    0.03133   -0.07699
 27 Cu   -0.00423   -0.05977   -0.00771
 28 Cu    0.02131    0.07333   -0.08318
 29 Cu   -0.03195   -0.03784   -0.07123
 30 Cu    0.03137   -0.03699    0.06090
 31 Cu    0.10357   -0.00492   -0.06287
 32 Cu   -0.01808    0.10771    0.04555
 33 Cu    0.08451    0.01371    0.01208
 34 Cu   -0.02406    0.06427    0.11268
 35 Cu    0.00352    0.03091   -0.05822
 36 Cu    0.02200   -0.11605    0.00586
 37 Cu   -0.06364    0.04624    0.10039
 38 Cu   -0.01628   -0.02079    0.09929
 39 Cu    0.04531   -0.01581   -0.07308
 40 Cu    0.06360    0.12718    0.11733
 41 Cu    0.05033    0.02376   -0.01415
 42 Cu    0.02466    0.03152   -0.27298
 43 Cu    0.02005   -0.05631   -0.01694
 44 Cu   -0.01220   -0.08767    0.15369
 45 Cu   -0.07958    0.00653    0.04359
 46 Cu   -0.03981   -0.06718   -0.02613
 47 Cu   -0.01375    0.03569    0.01335
 48 Cu   -0.04686   -0.07912    0.06197
 49 Cu   -0.06957    0.05233    0.04968
 50 Cu   -0.04854   -0.06840   -0.04534
 51 Cu    0.10088    0.08761    0.14354
 52 Cu    0.00724   -0.01523   -0.05181
 53 Cu    0.04845   -0.13686    0.00255
 54 Cl    0.02683    0.01783   -0.10791
 55 Cl   -0.18443    0.24545   -0.02270
 56 Cl    0.12649   -0.30148   -0.06083
 57 Cl   -0.08095    0.06796   -0.03921
 58 Cl    0.08500   -0.01901    0.03927
 59 Cl   -0.08655    0.29284    0.05682
 60 Cl   -0.00546   -0.12231   -0.01552
 61 Cl    0.02338   -0.09526   -0.09937
 62 Cl   -0.00086   -0.08461    0.04067
 63 Cl    0.02492    0.04797    0.07505
 64 Cl    0.21345   -0.17437   -0.43977
 65 Cl    0.08774    0.08747   -0.04426
 66 Cl   -0.01107   -0.02176    0.06234
 67 Cl   -0.11270    0.05998    0.10329
 68 Cl   -0.08490   -0.11994   -0.00020
 69 Cl   -0.07816   -0.02231   -0.03547
 70 Cl    0.00002   -0.10683    0.13236
 71 Cl   -0.09196    0.01176   -0.20140

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.753130    1.860150    9.816571    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.502253    0.521469   11.762892    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.126881    0.551226   11.699784    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.806192    1.814772   13.603471    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.499224    0.529862   15.454143    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.121415    0.522243   15.463879    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.891449    1.841962   17.310620    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.495088    0.578985   19.161061    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.153801    0.544331   19.205198    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.499755    3.121151   11.773610    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.522736    3.148727   15.447471    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.632115    3.192241   19.113406    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.979048    1.808228    9.967306    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.698454    0.522058   11.761936    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.053602    1.816537   13.581449    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.732406    0.521654   15.436028    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.055233    1.799989   17.293630    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.743060    0.442104   19.301471    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.429495    1.900551    9.874582    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.426072    4.472677    9.972345    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.077584    3.120573   11.750251    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.691330    3.135739   11.806046    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.401993    1.808819   13.602564    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.414303    4.455102   13.602821    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.145441    3.127487   15.430260    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.755808    3.116367   15.416291    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.511924    1.803254   17.367993    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.439220    4.430301   17.327298    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.176845    3.211276   19.171195    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.860488    3.118405   19.312013    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.760922    4.493528    9.923076    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.875013    7.132797    9.961515    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.505727    5.770045   11.772181    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.105470    5.756984   11.786621    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.808978    4.438291   13.589486    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.813725    7.059989   13.624825    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.502219    5.756651   15.445306    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.115588    5.748049   15.463370    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.846405    4.433660   17.312249    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.774738    7.072249   17.329193    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.429874    5.671536   19.077846    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.030464    5.757233   19.202302    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.964176    4.489328   10.013784    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.079395    7.085960    9.766853    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.740010    5.834584   11.733659    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.037947    4.466838   13.584920    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.036988    7.065624   13.614062    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.720972    5.739130   15.445792    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.032121    4.423649   17.308626    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.030561    7.053653   17.287138    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.709668    5.701908   19.100023    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.483002    6.989288    9.963102    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.435128    7.077085   13.620961    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.391829    7.120581   17.304853    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.877154    4.066461   23.182822    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.718425    4.364528    5.506287    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.513211    5.488198    4.350122    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.194929    2.114735   20.937478    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.602112    5.078082   22.792768    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.197978   -0.474078    4.825118    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.791520    5.943677    8.239158    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.857725    1.264437   26.239854    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.702515    7.834610   24.693302    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.052374    0.235638    8.188892    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.062524    5.823168    6.664971    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.080972    1.981988   20.907039    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.001240    3.669312   24.177252    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.198663    3.493818    8.307113    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.666534    0.722028    7.954198    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.511476    6.948905   20.749558    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.889071    6.676382   21.003493    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.183391    3.172364    8.193974    ( 0.0000,  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 06:30:05 -4739.141945  -1.79
iter:   2 06:30:53 -4738.842236  -3.03  -2.31
iter:   3 06:31:40 -4738.746121  -3.64  -2.47
iter:   4 06:32:32 -4739.075028c -3.48  -2.48
iter:   5 06:33:20 -4738.618211  -3.18  -2.41
iter:   6 06:34:09 -4738.565712  -3.97  -2.83
iter:   7 06:34:57 -4738.592591c -4.70  -2.79
iter:   8 06:35:44 -4738.610427c -3.98  -2.94
iter:   9 06:36:32 -4738.558021c -4.50  -2.99
iter:  10 06:37:20 -4738.591876c -4.63  -2.80
iter:  11 06:38:08 -4738.567867c -4.61  -3.17
iter:  12 06:38:56 -4738.578223c -5.33  -3.53
iter:  13 06:39:44 -4738.572543c -5.36  -3.50
iter:  14 06:40:32 -4738.570723c -6.62  -3.76
iter:  15 06:41:20 -4738.565847c -6.15  -3.85
iter:  16 06:42:09 -4738.568880c -6.19  -3.77
iter:  17 06:42:57 -4738.568555c -7.05  -4.15c
iter:  18 06:43:45 -4738.568559c -6.06  -4.19c
iter:  19 06:44:32 -4738.568985c -7.40c -4.33c

Converged after 19 iterations.

Dipole moment: (-10.394947, -31.121965, -0.741502) |e|*Ang

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

Kinetic:       +543.485276
Potential:     -567.186597
External:        +0.000000
XC:            -4713.792790
Entropy (-ST):   -0.750082
Local:           -0.699834
--------------------------
Free energy:   -4738.944026
Extrapolated:  -4738.568985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.00282    1.80780
  0   359      0.02344    1.75707
  0   360      0.07090    1.63638
  0   361      0.24167    0.89853

  1   358      0.02608    1.75140
  1   359      0.07118    1.63553
  1   360      0.13237    1.41755
  1   361      0.30691    0.59635


Fermi level: 0.22131

No gap

Forces in eV/Ang:
  0 Cu    0.03802   -0.03100    0.06117
  1 Cu   -0.00483    0.05406    0.01526
  2 Cu    0.00008   -0.01984    0.09040
  3 Cu    0.02489   -0.00723    0.04333
  4 Cu   -0.00287    0.00609   -0.00251
  5 Cu    0.04593    0.00706    0.02935
  6 Cu   -0.11615   -0.01485   -0.05784
  7 Cu    0.00001    0.02882    0.07593
  8 Cu   -0.03335   -0.04714   -0.12268
  9 Cu    0.03634    0.06220   -0.02372
 10 Cu   -0.03981   -0.04018   -0.00349
 11 Cu   -0.09021   -0.04982   -0.01067
 12 Cu    0.04172   -0.01245    0.14209
 13 Cu    0.11541    0.01151   -0.07584
 14 Cu   -0.05875    0.07152    0.15254
 15 Cu    0.00289   -0.02211    0.01615
 16 Cu    0.05531    0.06612    0.13349
 17 Cu    0.01827    0.03352   -0.05411
 18 Cu   -0.04198   -0.13337    0.14429
 19 Cu    0.10983    0.15089    0.16033
 20 Cu   -0.01760   -0.01466   -0.00123
 21 Cu    0.00267    0.00990   -0.00882
 22 Cu    0.03789    0.08054   -0.00760
 23 Cu    0.03750   -0.00040    0.01744
 24 Cu    0.00596    0.02082    0.06684
 25 Cu   -0.03779    0.04733    0.12996
 26 Cu   -0.05455   -0.00404   -0.07831
 27 Cu    0.00604   -0.04259   -0.02824
 28 Cu    0.06483   -0.00107   -0.02650
 29 Cu   -0.03606   -0.04176   -0.07691
 30 Cu   -0.02414   -0.05762    0.07918
 31 Cu    0.06320   -0.03773   -0.02715
 32 Cu   -0.06803    0.05853   -0.03069
 33 Cu    0.07025    0.01579    0.05998
 34 Cu   -0.00824    0.01727    0.12463
 35 Cu   -0.03022    0.02431   -0.05431
 36 Cu   -0.00456   -0.07481    0.06526
 37 Cu    0.00225    0.03926    0.02789
 38 Cu    0.03936    0.06610    0.03765
 39 Cu    0.09368    0.06176   -0.10728
 40 Cu   -0.02495   -0.01722   -0.05842
 41 Cu    0.00516    0.01195   -0.03513
 42 Cu    0.06556    0.16985    0.00975
 43 Cu   -0.03332   -0.03035    0.04408
 44 Cu    0.05545   -0.19145    0.09707
 45 Cu   -0.01758   -0.06288    0.06690
 46 Cu    0.00162    0.01214    0.02027
 47 Cu   -0.00628    0.04943    0.02049
 48 Cu   -0.05976   -0.09227   -0.00239
 49 Cu   -0.07427    0.10694    0.06908
 50 Cu   -0.00867    0.02650    0.00998
 51 Cu    0.13846    0.03383    0.07662
 52 Cu   -0.01374   -0.00675   -0.01511
 53 Cu    0.03092   -0.11048    0.01074
 54 Cl    0.03192    0.02111   -0.10774
 55 Cl    0.17285   -0.55346   -0.67200
 56 Cl    0.00614    0.14798    0.04946
 57 Cl   -0.06844    0.01085   -0.08285
 58 Cl    0.08891   -0.01340    0.03170
 59 Cl    0.04046   -0.16266   -0.05807
 60 Cl    0.06382   -0.21287    0.01467
 61 Cl    0.01723    0.02283    0.04806
 62 Cl    0.00461   -0.15733   -0.06321
 63 Cl   -0.02052    0.17772   -0.23416
 64 Cl   -0.20823    0.70279    0.28119
 65 Cl    0.08868    0.05538   -0.00445
 66 Cl   -0.01397   -0.04261    0.06396
 67 Cl   -0.24346   -0.02465   -0.21343
 68 Cl   -0.18369   -0.02135   -0.08216
 69 Cl   -0.07657    0.00942    0.04431
 70 Cl    0.01928    0.12212    0.17472
 71 Cl   -0.04726   -0.18363   -0.30722

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.765671    1.857034    9.831393    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.487520    0.534350   11.774990    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.138233    0.549649   11.716695    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.811631    1.822584   13.615444    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.491026    0.533009   15.466071    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.136172    0.521962   15.473161    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.883964    1.845970   17.304881    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.497855    0.583933   19.164099    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.164990    0.526478   19.192204    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.504604    3.129014   11.784627    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.506768    3.148390   15.473520    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.611799    3.183879   19.095104    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.988214    1.808990    9.952731    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.715350    0.536684   11.738741    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.039850    1.829722   13.603226    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.733790    0.513981   15.443375    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.049829    1.815620   17.288873    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.757365    0.473511   19.283282    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.423762    1.893121    9.862295    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.441873    4.477369    9.973491    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.084672    3.135817   11.752560    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.693114    3.128092   11.810624    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.400577    1.818944   13.607200    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.417199    4.465274   13.611826    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.128368    3.127569   15.437956    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.751419    3.133094   15.437631    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.505724    1.807869   17.361468    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.431696    4.416219   17.316606    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.162783    3.219169   19.177945    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.845646    3.106040   19.319159    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.771865    4.492580    9.918734    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.902187    7.132443    9.936634    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.512887    5.791542   11.774680    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.112018    5.756756   11.794807    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.803399    4.449243   13.606243    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.816135    7.072833   13.622236    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.499348    5.738229   15.440859    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.099715    5.754156   15.480176    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.834609    4.434716   17.321640    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.776269    7.071672   17.323493    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.439660    5.687151   19.110918    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.040589    5.753994   19.190899    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.970719    4.492392   10.004940    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.100226    7.091370    9.770379    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.753522    5.815447   11.773299    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.027154    4.469077   13.589427    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.039339    7.064624   13.613941    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.715365    5.747400   15.446046    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.019782    4.425965   17.322924    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.028363    7.051277   17.291457    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.699757    5.672965   19.097359    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.515552    6.980819   10.030642    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.431342    7.083439   13.622624    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.399475    7.102699   17.297023    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.908631    4.064419   23.144644    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.686431    4.319548    5.376482    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.541967    5.481843    4.417561    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.200320    2.134125   20.931181    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.642387    5.085903   22.791953    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.211641   -0.467248    4.851375    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.765679    5.914635    8.240940    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.862696    1.248410   26.202850    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.704445    7.804463   24.663313    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.060790    0.229357    8.213417    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.084470    5.841350    6.632307    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.101078    1.988185   20.898559    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.989183    3.659752   24.183043    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.163689    3.492912    8.281410    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.657012    0.702808    7.940218    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.465860    6.939147   20.735950    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.886802    6.698681   21.054329    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.120524    3.172920    8.125253    ( 0.0000,  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 06:45:49 -4746.010042  -1.71
iter:   2 06:46:37 -4759.101561  -1.59  -1.73
iter:   3 06:47:25 -4745.773241  -1.61  -1.58
iter:   4 06:48:13 -4739.601950  -2.59  -1.87
iter:   5 06:49:01 -4738.938207  -3.09  -2.31
iter:   6 06:49:49 -4738.735630  -3.51  -2.45
iter:   7 06:50:38 -4738.822453c -4.17  -2.64
iter:   8 06:51:25 -4738.733657c -3.41  -2.58
iter:   9 06:52:13 -4738.668396c -4.37  -2.44
iter:  10 06:53:01 -4738.662070c -4.20  -2.64
iter:  11 06:53:50 -4738.675843c -4.56  -3.08
iter:  12 06:54:37 -4738.684084c -4.63  -3.10
iter:  13 06:55:25 -4738.676126c -5.05  -3.14
iter:  14 06:56:13 -4738.666126c -5.38  -3.24
iter:  15 06:57:01 -4738.660437c -5.55  -3.40
iter:  16 06:57:49 -4738.660491c -6.07  -3.69
iter:  17 06:58:37 -4738.661071c -5.82  -3.81
iter:  18 06:59:26 -4738.657248c -6.47  -3.91
iter:  19 07:00:14 -4738.658724c -6.80  -3.87
iter:  20 07:01:02 -4738.660067c -6.52  -4.04c
iter:  21 07:01:50 -4738.658728c -6.58  -4.19c
iter:  22 07:02:38 -4738.659753c -7.60c -4.25c

Converged after 22 iterations.

Dipole moment: (-8.735973, -28.301086, -0.634446) |e|*Ang

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

Kinetic:       +535.679020
Potential:     -561.141136
External:        +0.000000
XC:            -4712.094512
Entropy (-ST):   -0.750818
Local:           -0.727715
--------------------------
Free energy:   -4739.035162
Extrapolated:  -4738.659753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.03481    1.80782
  0   359     -0.00835    1.75668
  0   360      0.04161    1.62830
  0   361      0.20841    0.90491

  1   358     -0.00264    1.74421
  1   359      0.04086    1.63057
  1   360      0.10813    1.38509
  1   361      0.27755    0.58545


Fermi level: 0.18933

No gap

Forces in eV/Ang:
  0 Cu    0.01290   -0.01543    0.04194
  1 Cu    0.05963    0.04845   -0.01987
  2 Cu    0.02047    0.03915    0.09818
  3 Cu   -0.03667   -0.02130    0.02988
  4 Cu    0.07026   -0.00339   -0.05091
  5 Cu   -0.03412    0.01592   -0.01690
  6 Cu   -0.08350   -0.08985   -0.00574
  7 Cu    0.01833   -0.00918    0.03428
  8 Cu   -0.06113   -0.01198   -0.07366
  9 Cu    0.00475    0.06652   -0.07234
 10 Cu    0.01055   -0.02482   -0.12052
 11 Cu   -0.05484    0.04251    0.01951
 12 Cu    0.06278    0.19662   -0.05825
 13 Cu    0.04417   -0.03357    0.04656
 14 Cu    0.00412    0.04219    0.11204
 15 Cu   -0.01228    0.00976   -0.00710
 16 Cu    0.04170   -0.03421    0.18375
 17 Cu    0.00514   -0.16589    0.06968
 18 Cu   -0.01321   -0.07002    0.09724
 19 Cu   -0.00870    0.01635    0.02722
 20 Cu   -0.03699   -0.07482   -0.00332
 21 Cu    0.01955    0.04397   -0.08991
 22 Cu    0.07018    0.04589    0.01634
 23 Cu   -0.02355   -0.05939    0.05176
 24 Cu    0.05864    0.04793    0.02522
 25 Cu   -0.07947   -0.02338    0.03781
 26 Cu   -0.06770   -0.02479   -0.05716
 27 Cu   -0.01671   -0.00123    0.01496
 28 Cu    0.05526   -0.06504   -0.02353
 29 Cu   -0.03762    0.00070   -0.08033
 30 Cu   -0.03940   -0.07335    0.12564
 31 Cu    0.05998   -0.05528   -0.03971
 32 Cu   -0.04517   -0.03004   -0.08006
 33 Cu    0.01432    0.01926    0.05173
 34 Cu    0.00728   -0.02312    0.06593
 35 Cu   -0.05124    0.00042   -0.00793
 36 Cu   -0.03903    0.03548    0.11170
 37 Cu    0.06128    0.01922   -0.05730
 38 Cu    0.04524    0.10486    0.03883
 39 Cu    0.05784    0.07321   -0.03240
 40 Cu   -0.04479    0.01278   -0.01072
 41 Cu   -0.05690    0.02295   -0.04234
 42 Cu    0.10414    0.03172   -0.12355
 43 Cu   -0.06176   -0.05025    0.05355
 44 Cu    0.07038   -0.18208   -0.03543
 45 Cu    0.06426   -0.09820    0.09101
 46 Cu    0.04501    0.07794    0.05263
 47 Cu    0.01302    0.03822    0.02705
 48 Cu   -0.00305   -0.01882    0.00143
 49 Cu   -0.00736    0.06201    0.09466
 50 Cu    0.02919    0.12461    0.06052
 51 Cu   -0.00447    0.18420   -0.23290
 52 Cu   -0.01415    0.01683    0.02259
 53 Cu    0.00559   -0.02067    0.04558
 54 Cl    0.03211    0.01343   -0.10002
 55 Cl   -0.25174    0.47728    0.19467
 56 Cl   -0.04479    0.28125    0.06314
 57 Cl   -0.05672   -0.01465   -0.02178
 58 Cl    0.08834   -0.07491    0.10209
 59 Cl    0.09220   -0.28550   -0.09784
 60 Cl    0.08071   -0.13622    0.07308
 61 Cl    0.01849   -0.03464   -0.00923
 62 Cl    0.00529   -0.12536   -0.03217
 63 Cl    0.00534    0.05270   -0.11072
 64 Cl    0.18562   -0.35429   -0.57194
 65 Cl    0.03210    0.01952   -0.02575
 66 Cl   -0.02388    0.03053   -0.00816
 67 Cl   -0.06588   -0.02925   -0.02937
 68 Cl   -0.21445    0.03992   -0.02511
 69 Cl    0.02931    0.04956    0.06802
 70 Cl   -0.05001    0.11763   -0.12629
 71 Cl   -0.07626   -0.20701    0.12690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.766787    1.852221    9.827085    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.489277    0.541093   11.774072    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.137925    0.539426   11.727522    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.812276    1.819183   13.618414    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.492819    0.532076   15.460274    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.138300    0.524645   15.471829    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.865370    1.839072   17.298215    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.494301    0.574007   19.187043    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.156170    0.531148   19.183123    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.504900    3.139967   11.782583    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.504267    3.141614   15.470660    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.611507    3.177382   19.094345    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.990374    1.821934    9.964033    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.724831    0.532632   11.734454    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.032984    1.838302   13.619704    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.733879    0.510283   15.442919    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.056932    1.815428   17.309747    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.756365    0.462922   19.285610    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.415221    1.869343    9.882179    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.441383    4.485321    9.979510    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.079280    3.130943   11.756031    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.697772    3.135343   11.802411    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.407723    1.827827   13.605114    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.419893    4.462725   13.619311    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.130455    3.131471   15.444568    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.745218    3.136175   15.455599    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.499094    1.808081   17.347426    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.435314    4.416941   17.312202    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.176408    3.222255   19.165032    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.841526    3.107818   19.302548    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.768169    4.484264    9.938004    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.911202    7.124734    9.928316    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.498192    5.793152   11.769151    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.116661    5.758846   11.802451    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.803124    4.451011   13.620752    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.808840    7.074160   13.615563    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.496507    5.731382   15.454921    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.102801    5.760042   15.479437    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.841638    4.440551   17.328014    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.786572    7.081501   17.310081    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.436344    5.686068   19.100157    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.034207    5.760320   19.189370    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.976395    4.513007    9.976572    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.090042    7.081124    9.761089    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.759355    5.786014   11.772961    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.027553    4.458144   13.605132    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.039514    7.066567   13.618661    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.716090    5.755622   15.450475    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.015678    4.416223   17.323274    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.020707    7.064707   17.299497    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.696971    5.685639   19.103551    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.518882    7.000112   10.000182    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.428773    7.082366   13.621958    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.400185    7.095661   17.299349    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.886893    4.058673   23.170506    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.699166    4.356761    5.330702    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.535345    5.480060    4.348027    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.223665    2.138431   20.929166    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.649613    5.038351   22.839786    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.199032   -0.485181    4.779449    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.806682    5.903643    8.234017    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.867469    1.236224   26.291509    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.704831    7.814747   24.727640    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.047387    0.241928    8.181356    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.101870    5.856095    6.564315    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.114075    1.998137   20.886053    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.991363    3.633999   24.242498    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.169376    3.500022    8.277860    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.626645    0.702148    7.934065    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.486810    6.937485   20.742188    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.890629    6.745075   21.037610    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.124835    3.151757    8.112838    ( 0.0000,  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 07:03:55 -4740.911176  -2.06
iter:   2 07:04:43 -4745.076708  -2.05  -1.97
iter:   3 07:05:32 -4740.699048  -2.29  -1.93
iter:   4 07:06:21 -4739.542238  -3.39  -2.15
iter:   5 07:07:09 -4739.036688  -3.38  -2.46
iter:   6 07:07:57 -4738.833147  -4.03  -2.59
iter:   7 07:08:44 -4738.765824c -4.22  -2.73
iter:   8 07:09:32 -4738.766922c -5.17  -2.65
iter:   9 07:10:21 -4738.991700c -4.03  -2.66
iter:  10 07:11:09 -4738.893185c -3.90  -2.66
iter:  11 07:11:57 -4738.945845c -3.99  -2.39
iter:  12 07:12:45 -4738.923265c -4.58  -2.76
iter:  13 07:13:33 -4738.770560c -4.64  -2.80
iter:  14 07:14:21 -4738.744317c -5.21  -3.25
iter:  15 07:15:09 -4738.765789c -5.35  -3.24
iter:  16 07:15:56 -4738.757886c -5.89  -3.46
iter:  17 07:16:44 -4738.760879c -6.39  -3.72
iter:  18 07:17:32 -4738.757222c -6.20  -3.71
iter:  19 07:18:20 -4738.754759c -6.72  -4.01c
iter:  20 07:19:09 -4738.756053c -7.21  -4.23c
iter:  21 07:19:58 -4738.755073c -7.07  -4.26c
iter:  22 07:20:46 -4738.754774c -6.70  -4.40c
iter:  23 07:21:34 -4738.755915c -7.06  -4.31c
iter:  24 07:22:22 -4738.755613c -8.04c -4.63c

Converged after 24 iterations.

Dipole moment: (-9.886899, -29.822561, -0.631176) |e|*Ang

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

Kinetic:       +534.680668
Potential:     -560.300399
External:        +0.000000
XC:            -4712.061668
Entropy (-ST):   -0.754612
Local:           -0.696908
--------------------------
Free energy:   -4739.132919
Extrapolated:  -4738.755613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.04381    1.80899
  0   359     -0.01573    1.75465
  0   360      0.03309    1.62889
  0   361      0.19891    0.91071

  1   358     -0.01335    1.74949
  1   359      0.03405    1.62600
  1   360      0.09562    1.40276
  1   361      0.27005    0.58203


Fermi level: 0.18101

No gap

Forces in eV/Ang:
  0 Cu    0.00454   -0.01361    0.01623
  1 Cu    0.05406    0.02802   -0.02357
  2 Cu    0.01204    0.00329    0.07164
  3 Cu   -0.03676    0.01098    0.02083
  4 Cu    0.05211   -0.00347   -0.03540
  5 Cu   -0.05358    0.01720   -0.02540
  6 Cu   -0.02466   -0.06696    0.02997
  7 Cu    0.03578    0.01159    0.00223
  8 Cu   -0.04566    0.02416   -0.05227
  9 Cu   -0.02143    0.03368   -0.02176
 10 Cu    0.02282   -0.00046   -0.05908
 11 Cu   -0.01420    0.06627    0.04478
 12 Cu    0.06184    0.15696   -0.10680
 13 Cu    0.01436   -0.01800    0.07311
 14 Cu    0.03293    0.00433    0.01488
 15 Cu   -0.00177    0.02999    0.01521
 16 Cu   -0.00933   -0.06873    0.08313
 17 Cu   -0.02574   -0.05760   -0.02075
 18 Cu    0.00809    0.00094    0.01638
 19 Cu   -0.04012   -0.03320   -0.03152
 20 Cu   -0.00448   -0.05941    0.00975
 21 Cu    0.01570    0.00671   -0.05926
 22 Cu    0.04754    0.01190    0.02280
 23 Cu   -0.02853   -0.05213    0.03345
 24 Cu    0.02252    0.02754    0.00925
 25 Cu   -0.04856   -0.05004   -0.00751
 26 Cu   -0.04398   -0.02858    0.00320
 27 Cu   -0.01823    0.04096    0.04719
 28 Cu   -0.01672   -0.06757   -0.01457
 29 Cu   -0.03311    0.00177   -0.04797
 30 Cu    0.01740   -0.06771    0.05409
 31 Cu    0.05055    0.01999    0.00260
 32 Cu    0.02226   -0.03238   -0.03541
 33 Cu    0.00552    0.03796    0.00803
 34 Cu    0.00554   -0.01657   -0.00025
 35 Cu   -0.03541   -0.00672    0.02046
 36 Cu   -0.03007    0.07160    0.08437
 37 Cu    0.04048    0.00126   -0.06346
 38 Cu    0.00746    0.05686    0.00301
 39 Cu    0.00764    0.03911    0.03517
 40 Cu   -0.02207    0.02085    0.04050
 41 Cu   -0.02556    0.00806   -0.02954
 42 Cu    0.08552   -0.08718   -0.16129
 43 Cu    0.00303    0.00256    0.02450
 44 Cu   -0.02204    0.01117   -0.08221
 45 Cu    0.06161   -0.03471    0.06698
 46 Cu    0.03637    0.03945    0.02596
 47 Cu    0.02157    0.01630    0.01857
 48 Cu    0.01756    0.05588    0.02643
 49 Cu    0.04482   -0.00796    0.05345
 50 Cu    0.04601    0.05166    0.01594
 51 Cu    0.01765    0.08764   -0.09560
 52 Cu    0.00808    0.00048    0.01257
 53 Cu   -0.01333    0.02272    0.04219
 54 Cl    0.03574    0.01257   -0.09855
 55 Cl   -0.13119    0.16781   -0.03539
 56 Cl    0.02928    0.06245    0.02821
 57 Cl   -0.00248    0.01088   -0.01268
 58 Cl    0.06161    0.02932    0.01619
 59 Cl    0.02655   -0.07312   -0.02293
 60 Cl   -0.05102   -0.07265    0.03070
 61 Cl    0.02058   -0.06658   -0.06939
 62 Cl    0.00089   -0.07272    0.03773
 63 Cl    0.04664    0.03376   -0.00020
 64 Cl    0.06021   -0.07741   -0.30251
 65 Cl   -0.01351    0.02345   -0.00832
 66 Cl   -0.01221   -0.03946    0.06307
 67 Cl   -0.01514   -0.00908    0.05547
 68 Cl   -0.16526   -0.06843    0.05497
 69 Cl    0.00096    0.02541    0.11653
 70 Cl   -0.05356   -0.02377   -0.08711
 71 Cl   -0.10874   -0.10694    0.16571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.774040    1.847493    9.845448    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.490394    0.556665   11.780733    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.147285    0.540582   11.754529    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.806586    1.823748   13.627615    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.498560    0.533100   15.460458    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.136510    0.527309   15.472248    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.850479    1.827645   17.300417    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.498883    0.567648   19.197990    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.152148    0.528568   19.182370    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.501328    3.154150   11.778283    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.498967    3.140441   15.471620    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.598034    3.178348   19.091426    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.004997    1.852796    9.952853    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.739351    0.535452   11.732430    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.028551    1.849444   13.640227    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.733524    0.509877   15.449646    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.057194    1.812847   17.327920    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.762030    0.460527   19.270296    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.412724    1.853061    9.892126    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.443752    4.489520    9.981902    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.079248    3.127250   11.764516    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.704998    3.137451   11.792165    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.417866    1.839113   13.610964    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.417065    4.457952   13.633632    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.125054    3.138003   15.454047    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.730863    3.137495   15.474420    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.483174    1.803732   17.336768    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.426877    4.416794   17.312098    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.173199    3.216011   19.152780    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.824493    3.105715   19.284082    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.773142    4.469684    9.962444    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.936829    7.125199    9.916049    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.496808    5.797027   11.761014    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.124615    5.765419   11.814264    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.798732    4.454520   13.634030    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.801003    7.079450   13.613991    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.486605    5.734833   15.472222    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.103016    5.767476   15.476894    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.836192    4.454314   17.338272    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.792225    7.087257   17.305904    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.434337    5.691070   19.123747    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.032309    5.767587   19.179959    ( 0.0000,  0.0000,  0.0000)
  42 Cu     6.993173    4.518866    9.938207    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.097215    7.073363    9.767732    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.768936    5.760393   11.777693    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.032181    4.448336   13.624265    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.045669    7.073926   13.623830    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.716094    5.765167   15.457441    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.010871    4.421339   17.334001    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.021903    7.067114   17.316819    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.698566    5.687382   19.103811    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.542440    7.021826   10.016658    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.428581    7.086429   13.624201    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.403193    7.089618   17.305820    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.895590    4.058492   23.128532    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.674499    4.363727    5.230898    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.549546    5.483299    4.345037    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.230942    2.150088   20.925437    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.683782    5.034912   22.867332    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.198239   -0.491368    4.761252    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.814370    5.872448    8.234608    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.877828    1.212159   26.275407    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.705775    7.783976   24.725515    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.045152    0.246593    8.206803    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.133582    5.859142    6.459041    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.114619    2.012906   20.870936    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.987460    3.612141   24.272704    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.166439    3.501113    8.281494    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.584051    0.675862    7.937688    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.488272    6.938130   20.755413    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.877201    6.771641   21.030268    ( 0.0000,  0.0000,  0.0000)
  71 Cl     7.068766    3.130441    8.093992    ( 0.0000,  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 07:23:39 -4741.071567  -2.05
iter:   2 07:24:27 -4744.884885  -2.05  -1.99
iter:   3 07:25:15 -4740.401029  -2.36  -1.93
iter:   4 07:26:04 -4739.518253  -3.44  -2.20
iter:   5 07:26:52 -4739.085932  -3.49  -2.49
iter:   6 07:27:41 -4738.927436  -4.12  -2.61
iter:   7 07:28:28 -4738.847115c -4.09  -2.73
iter:   8 07:29:16 -4738.987747c -4.67  -2.62
iter:   9 07:30:05 -4738.828361c -4.17  -2.35
iter:  10 07:30:53 -4738.913905c -4.40  -3.00
iter:  11 07:31:42 -4738.868198c -5.24  -2.95
iter:  12 07:32:30 -4738.926357c -4.68  -3.11
iter:  13 07:33:19 -4738.867887c -5.17  -2.96
iter:  14 07:34:07 -4738.831217c -5.05  -3.24
iter:  15 07:34:56 -4738.837072c -6.14  -3.55
iter:  16 07:35:44 -4738.850734c -5.52  -3.69
iter:  17 07:36:33 -4738.838771c -6.45  -3.57
iter:  18 07:37:21 -4738.837973c -5.84  -4.05c
iter:  19 07:38:10 -4738.838086c -6.82  -4.22c
iter:  20 07:38:58 -4738.839133c -6.79  -4.30c
iter:  21 07:39:46 -4738.837888c -7.40c -4.42c

Converged after 21 iterations.

Dipole moment: (-9.274354, -27.430441, -0.630198) |e|*Ang

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

Kinetic:       +536.006327
Potential:     -561.377544
External:        +0.000000
XC:            -4712.401025
Entropy (-ST):   -0.753866
Local:           -0.688713
--------------------------
Free energy:   -4739.214821
Extrapolated:  -4738.837888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.03911    1.81038
  0   359     -0.00910    1.75224
  0   360      0.03648    1.63527
  0   361      0.20733    0.89630

  1   358     -0.00933    1.75274
  1   359      0.04026    1.62383
  1   360      0.09990    1.40790
  1   361      0.28448    0.54594


Fermi level: 0.18652

No gap

Forces in eV/Ang:
  0 Cu    0.02444    0.02311    0.01676
  1 Cu    0.03480    0.00378   -0.02709
  2 Cu    0.01813   -0.02550    0.03971
  3 Cu   -0.00587    0.03156    0.00068
  4 Cu    0.00949   -0.00983   -0.01951
  5 Cu   -0.03910    0.00941   -0.02190
  6 Cu    0.00488    0.00105    0.02684
  7 Cu    0.03375    0.03189    0.02200
  8 Cu   -0.03554    0.03004   -0.01950
  9 Cu   -0.03290   -0.00087    0.06044
 10 Cu    0.02394    0.01988    0.03118
 11 Cu    0.03151    0.08384    0.04769
 12 Cu    0.01345   -0.02822    0.02260
 13 Cu    0.01386    0.00131    0.05478
 14 Cu    0.04451   -0.03517   -0.06354
 15 Cu    0.00749    0.03807    0.02661
 16 Cu   -0.04257   -0.05888   -0.01400
 17 Cu   -0.05086    0.00431   -0.02492
 18 Cu    0.03766    0.03838   -0.01941
 19 Cu   -0.04368   -0.03404   -0.05022
 20 Cu    0.01988   -0.02882    0.02831
 21 Cu    0.00911    0.00374   -0.01713
 22 Cu    0.01338   -0.01772    0.02863
 23 Cu    0.00524   -0.02292   -0.01345
 24 Cu   -0.01401   -0.00034    0.00532
 25 Cu    0.01915   -0.04165   -0.01869
 26 Cu   -0.00773   -0.02345    0.04585
 27 Cu    0.00164    0.07356    0.05427
 28 Cu   -0.08991   -0.01497   -0.01214
 29 Cu   -0.02084    0.00449   -0.00890
 30 Cu    0.05483   -0.00583   -0.01101
 31 Cu   -0.01468    0.02794    0.00938
 32 Cu    0.03741   -0.03180    0.00831
 33 Cu   -0.01044    0.02633   -0.01922
 34 Cu    0.01091    0.00069   -0.04586
 35 Cu   -0.00213   -0.01516    0.04222
 36 Cu    0.01287    0.06899    0.03491
 37 Cu    0.01826   -0.01065   -0.04516
 38 Cu   -0.01602   -0.00989   -0.03923
 39 Cu   -0.00662    0.01596    0.06053
 40 Cu   -0.02711   -0.05972   -0.08131
 41 Cu    0.01575   -0.02141    0.02364
 42 Cu    0.02560   -0.05913   -0.09204
 43 Cu    0.03909    0.01816    0.03813
 44 Cu   -0.02627    0.10115   -0.07958
 45 Cu    0.02115    0.04129    0.02691
 46 Cu    0.01524   -0.02269    0.00703
 47 Cu    0.01984   -0.01419    0.00382
 48 Cu    0.03561    0.04963   -0.00864
 49 Cu    0.04761   -0.01694   -0.01165
 50 Cu    0.00306    0.05372    0.05829
 51 Cu    0.00623   -0.03582   -0.03776
 52 Cu    0.02552   -0.02624   -0.00112
 53 Cu   -0.02113    0.04647    0.02094
 54 Cl    0.03676    0.02024   -0.11621
 55 Cl   -0.03088   -0.08081   -0.19794
 56 Cl    0.06269   -0.06805   -0.00554
 57 Cl    0.00504   -0.01238    0.00870
 58 Cl    0.07309   -0.03547    0.07983
 59 Cl   -0.01732    0.06352    0.00953
 60 Cl   -0.08917   -0.00703    0.07604
 61 Cl    0.01672   -0.00292    0.02172
 62 Cl    0.00703   -0.15327   -0.05502
 63 Cl   -0.00211    0.03013   -0.07022
 64 Cl   -0.03734    0.15528   -0.07171
 65 Cl   -0.01569    0.00368    0.03423
 66 Cl   -0.03103    0.04555   -0.03508
 67 Cl    0.05678   -0.01098    0.07243
 68 Cl   -0.13899   -0.09683    0.06731
 69 Cl   -0.00749    0.00848    0.07290
 70 Cl   -0.02555   -0.01937    0.05563
 71 Cl   -0.11792    0.00035   -0.00714

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.789012    1.847993    9.877418    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.490576    0.577208   11.789887    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.164617    0.542780   11.793324    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.799744    1.835767   13.640860    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.504084    0.534024   15.461328    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.132937    0.530451   15.471512    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.837019    1.816465   17.305765    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.507403    0.565255   19.210305    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.148144    0.523157   19.184868    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.493454    3.169972   11.785546    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.491945    3.143985   15.483279    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.581048    3.187184   19.090752    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.022840    1.878823    9.941840    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.759182    0.543066   11.732155    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.026744    1.858831   13.659082    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.733426    0.512508   15.460471    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.048508    1.805417   17.339435    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.767574    0.464525   19.248024    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.416247    1.842188    9.893640    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.445111    4.489377    9.975735    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.085260    3.124861   11.781115    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.714682    3.139759   11.781641    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.428963    1.849927   13.624886    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.414647    4.453320   13.650049    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.111379    3.144768   15.464409    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.717396    3.137942   15.493940    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.464114    1.796053   17.330087    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.414441    4.422084   17.313163    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.150139    3.211164   19.139602    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.800249    3.101156   19.267289    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.786765    4.457282    9.986691    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.968025    7.128878    9.896995    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.503077    5.800891   11.754043    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.132053    5.774553   11.828603    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.793025    4.461374   13.644039    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.794570    7.086543   13.620055    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.476943    5.744846   15.489440    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.100302    5.775040   15.472776    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.822416    4.467175   17.344343    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.795150    7.093093   17.309523    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.430829    5.690174   19.147587    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.036390    5.771998   19.172193    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.012981    4.518215    9.888282    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.117933    7.065788    9.786126    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.783777    5.739850   11.784380    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.036277    4.445580   13.647558    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.055223    7.078905   13.631061    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.716021    5.774197   15.464353    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.008261    4.435406   17.346492    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.030197    7.064829   17.333080    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.696074    5.688636   19.112573    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.575489    7.035144   10.053195    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.430823    7.090406   13.629084    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.405827    7.088409   17.312213    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.919940    4.060422   23.051355    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.628517    4.357791    5.072816    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.577798    5.484586    4.361878    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.237713    2.166268   20.921383    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.737701    5.035986   22.902755    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.200223   -0.493286    4.752300    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.807195    5.832177    8.247444    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.894097    1.174341   26.235413    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.707451    7.725304   24.699245    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.039121    0.247137    8.241923    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.178224    5.866823    6.312394    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.115766    2.029233   20.857676    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.979771    3.591114   24.301960    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.172679    3.501093    8.290428    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.523005    0.634267    7.946067    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.481790    6.938037   20.769867    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.856658    6.807396   21.043590    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.968719    3.114534    8.050724    ( 0.0000,  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 07:41:04 -4741.265064  -1.83
iter:   2 07:41:53 -4742.429315  -2.18  -2.06
iter:   3 07:42:42 -4739.240274  -2.98  -2.02
iter:   4 07:43:30 -4739.196567  -4.46  -2.46
iter:   5 07:44:19 -4739.551920c -3.41  -2.50
iter:   6 07:45:07 -4739.252400c -4.48  -2.10
iter:   7 07:45:56 -4739.046240  -3.77  -2.21
iter:   8 07:46:44 -4739.016669c -4.02  -2.71
iter:   9 07:47:32 -4738.934839c -4.39  -2.83
iter:  10 07:48:20 -4738.963397c -4.67  -3.07
iter:  11 07:49:08 -4738.906258c -4.43  -2.94
iter:  12 07:49:56 -4738.903843c -5.70  -2.83
iter:  13 07:50:45 -4738.964230c -4.65  -2.89
iter:  14 07:51:33 -4738.928851c -5.94  -3.13
iter:  15 07:52:20 -4738.908859c -5.55  -3.48
iter:  16 07:53:09 -4738.942527c -5.47  -3.43
iter:  17 07:53:57 -4738.921043c -5.69  -3.34
iter:  18 07:54:45 -4738.911569c -5.96  -3.85
iter:  19 07:55:33 -4738.917290c -6.24  -3.64
iter:  20 07:56:21 -4738.918750c -6.78  -4.06c
iter:  21 07:57:10 -4738.918292c -6.57  -4.26c
iter:  22 07:57:59 -4738.919148c -7.55c -4.46c

Converged after 22 iterations.

Dipole moment: (-8.278667, -23.403986, -0.616197) |e|*Ang

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

Kinetic:       +535.731900
Potential:     -561.210079
External:        +0.000000
XC:            -4712.376042
Entropy (-ST):   -0.747635
Local:           -0.691109
--------------------------
Free energy:   -4739.292965
Extrapolated:  -4738.919148

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.04087    1.81578
  0   359     -0.00970    1.75659
  0   360      0.03786    1.63540
  0   361      0.21126    0.88393

  1   358     -0.00646    1.74958
  1   359      0.04501    1.61359
  1   360      0.10224    1.40408
  1   361      0.29533    0.50934


Fermi level: 0.18794

No gap

Forces in eV/Ang:
  0 Cu    0.01623    0.01775    0.01237
  1 Cu    0.04666   -0.04479   -0.03110
  2 Cu    0.01480   -0.02291   -0.03345
  3 Cu    0.02405    0.02050   -0.02381
  4 Cu   -0.02928   -0.00700   -0.00045
  5 Cu   -0.01418   -0.00447   -0.00792
  6 Cu    0.00652    0.06049    0.01892
  7 Cu    0.00216    0.05579    0.03838
  8 Cu   -0.01209    0.04140    0.01291
  9 Cu   -0.02409   -0.02106    0.06903
 10 Cu    0.01466    0.02442    0.07047
 11 Cu    0.03545    0.04835    0.02986
 12 Cu    0.00499   -0.08938    0.01990
 13 Cu   -0.01048   -0.00427    0.04225
 14 Cu    0.03998   -0.04827   -0.10278
 15 Cu    0.00873    0.03444    0.01994
 16 Cu   -0.02504   -0.00070   -0.06109
 17 Cu   -0.06441   -0.01359    0.05978
 18 Cu    0.06012    0.04088   -0.00610
 19 Cu    0.01260    0.01181    0.01077
 20 Cu    0.03275    0.00350    0.02152
 21 Cu   -0.00620    0.01204    0.02033
 22 Cu   -0.00699   -0.03669    0.01560
 23 Cu    0.03992    0.00782   -0.06235
 24 Cu   -0.00641   -0.01573    0.01115
 25 Cu    0.06738   -0.01390   -0.01694
 26 Cu    0.00966    0.01179    0.07103
 27 Cu    0.02758    0.07459    0.06150
 28 Cu   -0.08302    0.00421    0.01353
 29 Cu   -0.00962    0.02514    0.01327
 30 Cu    0.06383    0.02881   -0.02168
 31 Cu   -0.05261    0.02704    0.04771
 32 Cu    0.03190   -0.02441    0.03982
 33 Cu   -0.00597    0.00692   -0.05340
 34 Cu    0.01636    0.01468   -0.05726
 35 Cu    0.03621   -0.01859    0.02667
 36 Cu    0.05945    0.04407   -0.01757
 37 Cu    0.01142   -0.01915   -0.00511
 38 Cu   -0.00037   -0.04175   -0.05877
 39 Cu    0.01623   -0.02107    0.06072
 40 Cu    0.01351   -0.00040   -0.03930
 41 Cu    0.00904   -0.03717    0.06289
 42 Cu   -0.03035   -0.03205   -0.01474
 43 Cu    0.02754    0.03605    0.06640
 44 Cu   -0.01853    0.11155   -0.07084
 45 Cu   -0.02151    0.07674   -0.01719
 46 Cu   -0.00064   -0.06138   -0.00649
 47 Cu    0.00783   -0.03712    0.00329
 48 Cu   -0.00425   -0.00753   -0.04653
 49 Cu   -0.00595   -0.00056   -0.05589
 50 Cu   -0.01428    0.05537    0.07285
 51 Cu   -0.04819   -0.07342   -0.07894
 52 Cu    0.03059   -0.03773   -0.02612
 53 Cu   -0.01606    0.04654    0.00280
 54 Cl    0.04220    0.02516   -0.11473
 55 Cl   -0.01225   -0.14236   -0.19679
 56 Cl    0.05596   -0.07505   -0.00192
 57 Cl    0.00080   -0.04574    0.02870
 58 Cl    0.06262   -0.05589    0.10776
 59 Cl   -0.01595    0.07535    0.02447
 60 Cl   -0.11131    0.04798    0.07082
 61 Cl    0.01308   -0.03166   -0.00131
 62 Cl    0.00602   -0.10916   -0.01602
 63 Cl   -0.04658    0.02354   -0.07791
 64 Cl   -0.05583    0.19780    0.01584
 65 Cl   -0.01938    0.00189    0.03154
 66 Cl   -0.02889    0.06100   -0.06760
 67 Cl    0.08546   -0.01529    0.01464
 68 Cl   -0.12899   -0.12516    0.04777
 69 Cl    0.00143   -0.00546    0.04619
 70 Cl   -0.04392   -0.03691   -0.03311
 71 Cl   -0.10853    0.01715    0.00914

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.807534    1.849165    9.917260    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.499804    0.592442   11.795099    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.185779    0.544623   11.829855    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.796379    1.849922   13.652304    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.507106    0.534108   15.462457    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.127324    0.532940   15.470551    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.822081    1.812831   17.314226    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.518056    0.571353   19.226998    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.141919    0.522996   19.189062    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.483181    3.184765   11.799304    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.487087    3.150422   15.501816    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.563545    3.202740   19.094286    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.045462    1.899574    9.927963    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.779655    0.549889   11.738351    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.030684    1.863470   13.667860    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.734513    0.520196   15.475141    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.038591    1.799821   17.348672    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.765822    0.462167   19.235455    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.428820    1.832921    9.894670    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.452355    4.492990    9.978423    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.095114    3.121758   11.799963    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.723889    3.143940   11.773348    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.440937    1.857243   13.642060    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.417836    4.448493   13.658488    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.099283    3.150808   15.478309    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.711371    3.137249   15.512962    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.444440    1.790911   17.333718    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.404652    4.436144   17.325196    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.117343    3.203942   19.129773    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.772858    3.099320   19.250611    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.808828    4.446660   10.010214    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.994117    7.134927    9.885974    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.514200    5.802187   11.751610    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.139950    5.784954   11.837083    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.790242    4.469801   13.649600    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.793067    7.091614   13.629604    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.475417    5.761198   15.506701    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.101030    5.780177   15.467543    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.810562    4.477946   17.344027    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.803303    7.096942   17.321131    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.430182    5.695411   19.169967    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.039912    5.771350   19.171189    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.032597    4.513737    9.839808    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.141790    7.064319    9.820469    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.799185    5.729806   11.783829    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.038584    4.450933   13.669877    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.066553    7.077772   13.639523    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.717080    5.778631   15.472747    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.002512    4.446029   17.352062    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.036031    7.064649   17.344854    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.693237    5.700143   19.129897    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.602588    7.044270   10.076959    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.437196    7.090016   13.630979    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.407533    7.091450   17.320964    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.964556    4.069826   22.934984    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.559113    4.339855    4.908095    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.616374    5.489430    4.420154    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.238300    2.171506   20.921205    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.803056    5.058828   22.930852    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.211175   -0.489044    4.775002    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.772897    5.792229    8.272294    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.912591    1.131844   26.140931    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.709222    7.644342   24.636607    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.032017    0.251282    8.272779    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.219758    5.881417    6.161993    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.107959    2.045860   20.848541    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.969403    3.574573   24.303866    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.175248    3.494271    8.298440    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.438277    0.573810    7.961524    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.464895    6.939158   20.794300    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.823380    6.822824   21.044632    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.848239    3.094891    8.015391    ( 0.0000,  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 07:59:17 -4741.868679  -1.76
iter:   2 08:00:05 -4747.035250  -1.91  -1.91
iter:   3 08:00:53 -4741.663380  -2.13  -1.85
iter:   4 08:01:41 -4739.936232  -3.04  -2.07
iter:   5 08:02:29 -4739.376444  -3.21  -2.39
iter:   6 08:03:17 -4739.059956  -3.64  -2.51
iter:   7 08:04:05 -4739.037179c -4.33  -2.67
iter:   8 08:04:53 -4738.991155c -3.75  -2.72
iter:   9 08:05:41 -4739.134721c -4.25  -2.89
iter:  10 08:06:29 -4739.004274c -4.26  -2.79
iter:  11 08:07:18 -4739.076657c -4.35  -2.62
iter:  12 08:08:06 -4739.066534c -4.78  -2.93
iter:  13 08:08:54 -4739.010379c -5.37  -3.01
iter:  14 08:09:42 -4738.985178c -5.02  -3.42
iter:  15 08:10:31 -4739.016303c -5.27  -3.27
iter:  16 08:11:20 -4739.005651c -6.39  -3.45
iter:  17 08:12:08 -4738.998018c -5.55  -3.73
iter:  18 08:12:57 -4739.004192c -6.43  -4.01c
iter:  19 08:13:45 -4738.999151c -6.97  -3.95
iter:  20 08:14:33 -4739.001226c -7.20  -4.20c
iter:  21 08:15:22 -4738.999763c -7.13  -4.17c
iter:  22 08:16:11 -4739.000106c -7.65c -4.40c

Converged after 22 iterations.

Dipole moment: (-7.869184, -20.537023, -0.588874) |e|*Ang

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

Kinetic:       +535.474858
Potential:     -561.084864
External:        +0.000000
XC:            -4712.342621
Entropy (-ST):   -0.739280
Local:           -0.677840
--------------------------
Free energy:   -4739.369746
Extrapolated:  -4739.000106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.03798    1.82245
  0   359     -0.00488    1.76111
  0   360      0.04363    1.63890
  0   361      0.22011    0.87458

  1   358      0.00495    1.73966
  1   359      0.05637    1.59964
  1   360      0.11246    1.39028
  1   361      0.30891    0.48456


Fermi level: 0.19489

No gap

Forces in eV/Ang:
  0 Cu    0.01144    0.01586   -0.02555
  1 Cu    0.03627   -0.07465   -0.01020
  2 Cu   -0.00674   -0.01881   -0.11657
  3 Cu    0.04276   -0.01004   -0.02924
  4 Cu   -0.04679    0.00599    0.01716
  5 Cu    0.01418   -0.01032    0.01182
  6 Cu    0.00646    0.07511   -0.00763
  7 Cu   -0.04447    0.04956    0.04275
  8 Cu    0.00492    0.03416    0.05170
  9 Cu    0.00535   -0.03914    0.02970
 10 Cu    0.00038    0.01418    0.03506
 11 Cu    0.00511    0.01019    0.01637
 12 Cu   -0.00898   -0.13459    0.04315
 13 Cu   -0.01931    0.00005    0.02063
 14 Cu    0.02308   -0.02975   -0.08245
 15 Cu    0.00580    0.01395    0.00007
 16 Cu   -0.00026    0.04076   -0.06581
 17 Cu   -0.05522    0.03207    0.10935
 18 Cu    0.06787    0.05037   -0.02040
 19 Cu    0.02636    0.00205    0.01058
 20 Cu    0.03547    0.03697    0.00669
 21 Cu   -0.00371   -0.00157    0.04293
 22 Cu   -0.01916   -0.04297    0.00120
 23 Cu    0.04930    0.03314   -0.06985
 24 Cu    0.03324   -0.01960   -0.00169
 25 Cu    0.06786    0.01575   -0.02281
 26 Cu    0.03326    0.05072    0.05150
 27 Cu    0.04149    0.03288    0.03168
 28 Cu   -0.04541    0.04290    0.04920
 29 Cu    0.00953    0.04328    0.04269
 30 Cu    0.04341    0.05062   -0.02955
 31 Cu   -0.10222   -0.00307    0.06267
 32 Cu    0.02159   -0.01827    0.06661
 33 Cu    0.00336   -0.01637   -0.06069
 34 Cu    0.02280    0.01498   -0.03805
 35 Cu    0.07081   -0.00866   -0.00301
 36 Cu    0.08054   -0.00382   -0.06641
 37 Cu    0.01875   -0.02219    0.04154
 38 Cu    0.01025   -0.04705   -0.02765
 39 Cu    0.02392   -0.03569    0.03393
 40 Cu    0.00424   -0.05954   -0.15007
 41 Cu    0.00618   -0.03452    0.11202
 42 Cu   -0.06023    0.00430    0.06189
 43 Cu   -0.00579    0.02704    0.09522
 44 Cu   -0.00131    0.09392   -0.02729
 45 Cu   -0.04069    0.06253   -0.05357
 46 Cu   -0.01236   -0.06231   -0.00463
 47 Cu   -0.01196   -0.03869    0.00196
 48 Cu   -0.02355   -0.01626   -0.01569
 49 Cu   -0.04939    0.00701   -0.07484
 50 Cu   -0.00692    0.03122    0.07071
 51 Cu   -0.07970   -0.07852   -0.09846
 52 Cu    0.02411   -0.02494   -0.02485
 53 Cu   -0.00764    0.04609   -0.01069
 54 Cl    0.04577    0.03494   -0.12667
 55 Cl   -0.03639   -0.00372   -0.04221
 56 Cl    0.02574   -0.05941   -0.01073
 57 Cl   -0.02361   -0.07091    0.04576
 58 Cl    0.04490   -0.07441    0.12553
 59 Cl   -0.00149    0.05967    0.01602
 60 Cl   -0.06663    0.05686    0.06243
 61 Cl    0.00671   -0.06279   -0.00260
 62 Cl    0.01240   -0.08780   -0.01728
 63 Cl   -0.13643    0.03505   -0.09609
 64 Cl   -0.00604    0.00288   -0.09607
 65 Cl    0.00715   -0.01313    0.04097
 66 Cl   -0.01110    0.06090   -0.09428
 67 Cl    0.10657    0.00179    0.00240
 68 Cl   -0.10361   -0.07049    0.01815
 69 Cl    0.00958   -0.01128   -0.00649
 70 Cl   -0.02936    0.02471    0.05850
 71 Cl   -0.08374    0.01662    0.02715

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.827893    1.853041    9.956686    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.514782    0.599388   11.799344    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.206248    0.545081   11.853148    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.796836    1.862721   13.661629    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.506027    0.535269   15.463101    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.120961    0.534728   15.469346    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.807213    1.815455   17.321439    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.523798    0.583914   19.247717    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.134593    0.528845   19.199601    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.472978    3.195574   11.815328    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.482830    3.158567   15.518884    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.544055    3.221670   19.102769    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.068031    1.906580    9.918626    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.798398    0.556900   11.750002    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.038227    1.865181   13.668258    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.735441    0.530681   15.488860    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.028351    1.796484   17.353134    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.756439    0.462766   19.236756    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.450797    1.830688    9.891406    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.461835    4.495565    9.984019    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.108492    3.121257   11.819861    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.732344    3.146944   11.769478    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.451531    1.859416   13.661114    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.425301    4.445749   13.659042    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.093475    3.155642   15.490600    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.710937    3.136814   15.526384    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.428076    1.790907   17.343976    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.398595    4.454396   17.341133    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.077762    3.200458   19.126138    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.746211    3.101757   19.239152    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.835005    4.440847   10.030736    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.008109    7.141928    9.885407    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.529121    5.800131   11.757243    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.147998    5.794483   11.839453    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.790469    4.478889   13.650721    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.799459    7.095712   13.639851    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.482788    5.779011   15.516324    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.105768    5.781886   15.464471    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.800027    4.485646   17.339626    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.814196    7.098689   17.336934    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.427004    5.689907   19.168904    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.041733    5.767733   19.185282    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.047150    4.509074    9.798828    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.164897    7.064877    9.869897    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.814054    5.733219   11.778773    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.037514    4.462261   13.686930    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.077503    7.071049   13.649726    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.716115    5.778421   15.480556    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.993503    4.457190   17.356719    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.035886    7.065724   17.347909    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.690978    5.716701   19.155032    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.621633    7.044516   10.088212    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.446371    7.086957   13.631279    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.407025    7.102034   17.329009    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.013035    4.084289   22.797532    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.487238    4.329952    4.721719    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.656226    5.492298    4.467341    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.243434    2.163995   20.924987    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.872666    5.079682   22.973734    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.220803   -0.485715    4.790782    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.737926    5.756509    8.305414    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.934048    1.074404   26.047166    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.712754    7.545507   24.577030    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.001485    0.257842    8.299187    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.264703    5.890534    5.983938    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.103174    2.064588   20.847776    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.961990    3.556981   24.309397    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.196965    3.488976    8.312443    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.336628    0.504396    7.982017    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.456621    6.938136   20.822561    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.784239    6.849875   21.050883    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.712380    3.078976    7.989713    ( 0.0000,  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 08:17:29 -4739.897634  -1.77
iter:   2 08:18:16 -4741.584747  -2.44  -2.16
iter:   3 08:19:04 -4739.713168  -2.83  -2.09
iter:   4 08:19:52 -4739.542912  -3.58  -2.33
iter:   5 08:20:40 -4740.860119  -3.10  -2.43
iter:   6 08:21:28 -4739.130944  -3.48  -1.93
iter:   7 08:22:23 -4739.330365  -3.71  -2.79
iter:   8 08:23:11 -4739.246288c -4.83  -2.68
iter:   9 08:23:59 -4739.136709c -3.91  -2.74
iter:  10 08:24:48 -4739.103863c -4.88  -3.00
iter:  11 08:25:36 -4739.088206c -4.69  -3.18
iter:  12 08:26:24 -4739.073038c -4.69  -3.32
iter:  13 08:27:12 -4739.068912c -5.76  -3.33
iter:  14 08:27:59 -4739.074585c -6.39  -3.41
iter:  15 08:28:48 -4739.072065c -5.67  -3.47
iter:  16 08:29:36 -4739.071416c -6.18  -3.46
iter:  17 08:30:23 -4739.084047c -4.80  -3.43
iter:  18 08:31:11 -4739.074413c -5.89  -3.45
iter:  19 08:31:59 -4739.075962c -6.38  -3.79
iter:  20 08:32:48 -4739.076054c -5.36  -3.88
iter:  21 08:33:36 -4739.075079c -6.39  -4.07c
iter:  22 08:34:24 -4739.074367c -6.25  -4.21c
iter:  23 08:35:12 -4739.075630c -7.21  -4.26c
iter:  24 08:36:00 -4739.075106c -7.86c -4.47c

Converged after 24 iterations.

Dipole moment: (-9.230498, -20.887673, -0.571515) |e|*Ang

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

Kinetic:       +535.086722
Potential:     -560.808353
External:        +0.000000
XC:            -4712.308033
Entropy (-ST):   -0.728169
Local:           -0.681357
--------------------------
Free energy:   -4739.439191
Extrapolated:  -4739.075106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.03476    1.82985
  0   359     -0.00067    1.76872
  0   360      0.05018    1.64280
  0   361      0.22861    0.87148

  1   358      0.01932    1.72460
  1   359      0.06958    1.58230
  1   360      0.12626    1.36492
  1   361      0.31849    0.47836


Fermi level: 0.20277

No gap

Forces in eV/Ang:
  0 Cu    0.00646   -0.00641   -0.06873
  1 Cu    0.02285   -0.07924    0.02204
  2 Cu   -0.02426   -0.00037   -0.15407
  3 Cu    0.05260   -0.04331   -0.02646
  4 Cu   -0.04058    0.01597    0.03329
  5 Cu    0.04028   -0.01069    0.03687
  6 Cu    0.00521    0.06595   -0.01913
  7 Cu   -0.07652    0.01464    0.02714
  8 Cu    0.01409    0.02318    0.06634
  9 Cu    0.04969   -0.04562   -0.03529
 10 Cu   -0.00809    0.00506   -0.02716
 11 Cu   -0.04240   -0.07122    0.02212
 12 Cu   -0.01431   -0.09168   -0.00053
 13 Cu   -0.02580   -0.00664    0.00775
 14 Cu    0.00212    0.00259   -0.02282
 15 Cu    0.00317   -0.02560   -0.01636
 16 Cu    0.02393    0.06842   -0.02460
 17 Cu   -0.03206    0.05021    0.10665
 18 Cu    0.05117    0.01512   -0.04732
 19 Cu    0.06323    0.01385    0.03072
 20 Cu    0.02560    0.04656   -0.00794
 21 Cu    0.01194   -0.00167    0.05047
 22 Cu   -0.02850   -0.04145   -0.02939
 23 Cu    0.03859    0.04754   -0.04773
 24 Cu    0.05849   -0.01091   -0.01211
 25 Cu    0.04603    0.04595   -0.01803
 26 Cu    0.03790    0.06828    0.01411
 27 Cu    0.03094   -0.01607    0.01172
 28 Cu    0.02600    0.06423    0.09953
 29 Cu    0.02140    0.05896    0.06659
 30 Cu   -0.00379    0.04324   -0.01842
 31 Cu   -0.13838   -0.04346    0.08181
 32 Cu    0.00723   -0.00725    0.08146
 33 Cu    0.02200   -0.03222   -0.03987
 34 Cu    0.02870    0.00165    0.00493
 35 Cu    0.07729    0.00500   -0.03041
 36 Cu    0.06548   -0.05169   -0.07425
 37 Cu    0.02128   -0.01367    0.07792
 38 Cu    0.03886   -0.03950    0.02209
 39 Cu    0.00675   -0.03170    0.01431
 40 Cu    0.04898    0.07521   -0.03355
 41 Cu   -0.01490   -0.01040    0.13515
 42 Cu   -0.06935   -0.00078    0.11891
 43 Cu   -0.04836    0.04789    0.06671
 44 Cu    0.01821    0.01982    0.03998
 45 Cu   -0.02505    0.01467   -0.07719
 46 Cu   -0.01628   -0.02019   -0.00827
 47 Cu   -0.01321   -0.01556    0.00730
 48 Cu   -0.04225   -0.03334   -0.00454
 49 Cu   -0.06456    0.02998   -0.04997
 50 Cu    0.00827    0.00537    0.04296
 51 Cu   -0.10060   -0.02523   -0.15102
 52 Cu    0.01562    0.00444   -0.01057
 53 Cu    0.00176    0.02274    0.01013
 54 Cl    0.04815    0.04263   -0.15725
 55 Cl   -0.05513    0.09692    0.05106
 56 Cl   -0.01611    0.02580    0.01708
 57 Cl   -0.04048   -0.04909    0.02167
 58 Cl    0.04097   -0.03843    0.09594
 59 Cl    0.03999   -0.01890    0.01281
 60 Cl   -0.00835    0.05439   -0.00088
 61 Cl    0.00557   -0.08253    0.01198
 62 Cl    0.01846   -0.00041    0.06356
 63 Cl   -0.15943    0.05759   -0.09617
 64 Cl    0.01734   -0.01359   -0.10950
 65 Cl    0.01408   -0.01762   -0.00593
 66 Cl    0.00466    0.01491   -0.09501
 67 Cl    0.04288    0.02286   -0.05109
 68 Cl   -0.07139   -0.04879    0.03271
 69 Cl    0.01021   -0.00858   -0.06731
 70 Cl   -0.04952   -0.04309   -0.05959
 71 Cl    0.00339   -0.00350    0.13263

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.838990    1.853154    9.956442    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.534555    0.587786   11.797235    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.211549    0.541108   11.843093    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.806106    1.863942   13.662003    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.502923    0.535679   15.463637    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.119022    0.534746   15.470757    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.799109    1.825577   17.324076    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.517151    0.597500   19.264309    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.122948    0.538930   19.205434    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.474248    3.193383   11.823966    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.485695    3.163819   15.523582    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.537601    3.234307   19.114509    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.079874    1.890000    9.924547    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.804137    0.555977   11.766782    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.048998    1.861754   13.656759    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.738081    0.535965   15.495049    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.025401    1.798570   17.354398    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.736857    0.465538   19.253773    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.473174    1.835297    9.888518    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.471299    4.499296    9.979715    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.121774    3.122777   11.827676    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.738783    3.151097   11.768670    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.456504    1.853143   13.667636    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.437289    4.447475   13.649701    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.102707    3.157478   15.496347    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.720643    3.137169   15.528592    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.423985    1.799029   17.355342    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.405085    4.469832   17.361234    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.060343    3.201569   19.136549    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.738534    3.112808   19.238072    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.850493    4.441241   10.042720    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.989139    7.138211    9.901869    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.538294    5.790348   11.771177    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.155625    5.796907   11.827273    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.799610    4.482452   13.647100    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.813598    7.094089   13.643418    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.500112    5.787823   15.517686    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.117713    5.778681   15.467981    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.806177    4.485376   17.337916    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.824300    7.099178   17.354049    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.431908    5.699123   19.152802    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.042044    5.760969   19.214841    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.047284    4.498252    9.780832    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.165303    7.071711    9.910069    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.817813    5.746873   11.762059    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.037871    4.471569   13.688284    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.082025    7.061418   13.653970    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.718935    5.774210   15.487140    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.989860    4.460874   17.356206    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.031042    7.071771   17.342243    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.695451    5.735886   19.180013    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.608483    7.046630   10.043550    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.456712    7.080855   13.628467    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.404863    7.113215   17.338635    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.046928    4.105972   22.698102    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.440552    4.332013    4.670400    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.674764    5.496048    4.491670    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.257888    2.148716   20.930233    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.902737    5.092529   22.991783    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.233504   -0.483034    4.811753    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.701061    5.743836    8.334698    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.943611    1.038289   25.998829    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.717925    7.488868   24.551192    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.971816    0.285591    8.263341    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.267184    5.927359    5.896510    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.105681    2.069610   20.850944    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.962291    3.555217   24.295179    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.205920    3.488885    8.319256    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.253235    0.454639    8.011330    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.449421    6.945611   20.843855    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.755587    6.830013   21.044788    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.651920    3.051045    8.010896    ( 0.0000,  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 08:37:17 -4739.875561  -2.10
iter:   2 08:38:06 -4740.757226  -2.45  -2.11
iter:   3 08:38:54 -4739.863412  -3.10  -2.29
iter:   4 08:39:42 -4739.670157  -3.63  -2.42
iter:   5 08:40:30 -4739.352974  -3.89  -2.53
iter:   6 08:41:18 -4739.642888c -3.48  -2.65
iter:   7 08:42:06 -4739.331623c -4.75  -2.16
iter:   8 08:42:53 -4739.171519  -5.11  -2.33
iter:   9 08:43:42 -4739.146252c -4.17  -2.57
iter:  10 08:44:31 -4739.199522c -4.47  -3.00
iter:  11 08:45:19 -4739.149216c -4.99  -2.97
iter:  12 08:46:08 -4739.133319c -4.94  -3.26
iter:  13 08:46:55 -4739.149741c -5.34  -3.12
iter:  14 08:47:43 -4739.152961c -6.05  -3.76
iter:  15 08:48:31 -4739.151345c -6.28  -3.74
iter:  16 08:49:19 -4739.148825c -6.02  -3.88
iter:  17 08:50:08 -4739.149118c -6.79  -4.14c
iter:  18 08:50:57 -4739.150460c -7.15  -4.18c
iter:  19 08:51:45 -4739.148813c -7.22  -4.26c
iter:  20 08:52:33 -4739.149972c -6.46  -4.21c
iter:  21 08:53:21 -4739.150248c -7.64c -4.63c

Converged after 21 iterations.

Dipole moment: (-10.674519, -23.038202, -0.564366) |e|*Ang

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

Kinetic:       +535.421174
Potential:     -561.060195
External:        +0.000000
XC:            -4712.458243
Entropy (-ST):   -0.716622
Local:           -0.694672
--------------------------
Free energy:   -4739.508559
Extrapolated:  -4739.150248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.02233    1.83365
  0   359      0.00683    1.78342
  0   360      0.06366    1.64695
  0   361      0.24569    0.86077

  1   358      0.03910    1.71278
  1   359      0.08708    1.57362
  1   360      0.15062    1.32320
  1   361      0.33438    0.47474


Fermi level: 0.21767

No gap

Forces in eV/Ang:
  0 Cu    0.00432   -0.01038   -0.07892
  1 Cu   -0.00633   -0.03847    0.01065
  2 Cu   -0.04270    0.01218   -0.12953
  3 Cu    0.04325   -0.05496   -0.01332
  4 Cu   -0.01073    0.02193    0.03681
  5 Cu    0.04402   -0.00308    0.04897
  6 Cu    0.01550    0.03488   -0.01180
  7 Cu   -0.07157   -0.02673   -0.01012
  8 Cu    0.01379    0.01591    0.06042
  9 Cu    0.08384   -0.05851   -0.08766
 10 Cu   -0.00429   -0.00137   -0.08175
 11 Cu   -0.07041   -0.09652    0.03695
 12 Cu    0.02227   -0.10066    0.05832
 13 Cu   -0.01190    0.00374   -0.00972
 14 Cu   -0.01736    0.03152    0.04977
 15 Cu    0.00206   -0.04043   -0.03086
 16 Cu    0.02472    0.06451    0.01899
 17 Cu    0.00190    0.08233    0.06281
 18 Cu    0.01861    0.00131   -0.05026
 19 Cu    0.06325    0.01173    0.05241
 20 Cu    0.00244    0.02094   -0.03687
 21 Cu    0.02593   -0.00512    0.04418
 22 Cu   -0.02496   -0.01668   -0.05300
 23 Cu    0.01527    0.03596   -0.00562
 24 Cu    0.06018   -0.00059   -0.02747
 25 Cu    0.00249    0.05201   -0.02691
 26 Cu    0.03597    0.06213   -0.02681
 27 Cu    0.00602   -0.05324   -0.01582
 28 Cu    0.05887    0.07429    0.11105
 29 Cu    0.02532    0.05473    0.07663
 30 Cu   -0.03996    0.01280   -0.01770
 31 Cu   -0.06666   -0.01853    0.02834
 32 Cu   -0.02213    0.00729    0.05948
 33 Cu    0.05995   -0.02773    0.00144
 34 Cu    0.03585   -0.02113    0.04253
 35 Cu    0.05769    0.01009   -0.03377
 36 Cu    0.02095   -0.07866   -0.05395
 37 Cu    0.01980    0.00224    0.07890
 38 Cu    0.03508   -0.02052    0.06185
 39 Cu   -0.02006   -0.01139   -0.01415
 40 Cu    0.03021    0.03289   -0.07339
 41 Cu   -0.01362    0.01712    0.12154
 42 Cu   -0.03588    0.04651    0.21435
 43 Cu   -0.07269   -0.00479    0.07162
 44 Cu   -0.01174   -0.02043    0.06352
 45 Cu    0.00043   -0.03456   -0.07694
 46 Cu   -0.01413    0.03948   -0.01427
 47 Cu   -0.01003    0.01022   -0.00201
 48 Cu   -0.01745   -0.01791    0.02433
 49 Cu   -0.04797    0.03580   -0.00929
 50 Cu    0.02069   -0.01950    0.00085
 51 Cu   -0.07738    0.00215   -0.12374
 52 Cu    0.00624    0.02726    0.01709
 53 Cu    0.00766   -0.00153    0.02499
 54 Cl    0.05711    0.05459   -0.20265
 55 Cl   -0.02625    0.04897    0.04730
 56 Cl   -0.03831    0.02523    0.00544
 57 Cl   -0.03104   -0.02985    0.00864
 58 Cl    0.01980    0.07844   -0.00743
 59 Cl    0.03930   -0.01571    0.00770
 60 Cl    0.04661    0.01090   -0.09157
 61 Cl   -0.00138   -0.06639    0.04791
 62 Cl    0.02425   -0.03589    0.00849
 63 Cl   -0.24145    0.01272    0.04906
 64 Cl    0.02431   -0.06111   -0.05622
 65 Cl    0.03221   -0.04955   -0.01339
 66 Cl    0.01639   -0.11823    0.01254
 67 Cl   -0.00604    0.03059   -0.10798
 68 Cl   -0.03229    0.03621   -0.04158
 69 Cl    0.01071   -0.01557   -0.09690
 70 Cl   -0.04232    0.01799    0.02241
 71 Cl   -0.02039    0.02196    0.00272

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.857944    1.855339    9.966806    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.557848    0.573399   11.797701    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.217934    0.543294   11.820293    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.821162    1.861471   13.661403    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.496637    0.539979   15.471186    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.119168    0.534796   15.479991    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.792164    1.845643   17.328508    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.508729    0.615845   19.276192    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.114224    0.551851   19.217904    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.483869    3.184621   11.823157    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.487165    3.172058   15.519527    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.511883    3.243750   19.130756    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.100354    1.861305    9.929090    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.813350    0.560976   11.785460    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.060856    1.861465   13.648576    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.740554    0.541557   15.502992    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.022456    1.810690   17.358674    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.716528    0.477764   19.282822    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.505835    1.844117    9.870882    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.492737    4.503003    9.999654    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.135915    3.125249   11.831134    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.746825    3.150358   11.776592    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.457842    1.842955   13.671771    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.451510    4.452035   13.634486    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.119722    3.159250   15.501572    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.731119    3.143439   15.525820    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.422227    1.816028   17.372957    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.406657    4.482563   17.387790    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.034002    3.211337   19.168164    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.725710    3.129871   19.251128    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.869374    4.443723   10.045548    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.963437    7.138822    9.927920    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.554006    5.783925   11.797386    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.170955    5.798336   11.816670    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.813478    4.483459   13.647578    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.837653    7.095179   13.646748    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.521793    5.792593   15.512781    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.133435    5.774242   15.479694    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.811820    4.482877   17.341797    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.832980    7.097456   17.375088    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.437054    5.709639   19.122263    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.037121    5.752872   19.262727    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.048432    4.493671    9.802740    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.166471    7.083825    9.976579    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.822826    5.769716   11.759592    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.037696    4.482090   13.677949    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.087993    7.057320   13.659187    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.718274    5.768440   15.493466    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.977812    4.462830   17.356691    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.017767    7.083103   17.333658    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.701212    5.756774   19.208837    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.593128    7.041422    9.996566    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.470477    7.077901   13.627555    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.401884    7.127056   17.354591    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.112211    4.138395   22.511858    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.367108    4.330661    4.554522    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.703504    5.504682    4.564592    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.263661    2.110617   20.941728    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.963800    5.145471   23.013060    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.257309   -0.476057    4.864995    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.656682    5.727509    8.362644    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.959848    0.975694   25.886014    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.727425    7.384283   24.477660    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.899478    0.303991    8.275567    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.286545    5.939219    5.775327    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.102979    2.080724   20.865501    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.957615    3.542912   24.252608    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.219256    3.484064    8.319869    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.148563    0.387000    8.036814    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.438425    6.946020   20.862096    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.705811    6.815830   21.037141    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.547645    3.044036    8.031517    ( 0.0000,  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 08:54:38 -4740.713519  -1.71
iter:   2 08:55:26 -4740.753057  -2.29  -2.00
iter:   3 08:56:14 -4739.987208  -3.17  -2.27
iter:   4 08:57:03 -4739.867267  -3.41  -2.38
iter:   5 08:57:51 -4739.326923  -3.35  -2.37
iter:   6 08:58:39 -4739.798864  -3.34  -2.63
iter:   7 08:59:27 -4739.339912  -4.29  -2.15
iter:   8 09:00:15 -4739.338970  -5.74  -2.44
iter:   9 09:01:03 -4739.420237c -3.98  -2.44
iter:  10 09:01:51 -4739.445979c -3.93  -2.64
iter:  11 09:02:39 -4739.462677c -4.44  -2.65
iter:  12 09:03:27 -4739.364970c -4.26  -2.70
iter:  13 09:04:16 -4739.274991c -4.26  -2.80
iter:  14 09:05:03 -4739.249484c -5.06  -3.11
iter:  15 09:05:51 -4739.289095c -5.42  -3.18
iter:  16 09:06:39 -4739.256777c -4.71  -3.11
iter:  17 09:07:28 -4739.241357c -5.15  -3.51
iter:  18 09:08:15 -4739.246912c -6.35  -3.30
iter:  19 09:09:03 -4739.255487c -6.25  -3.51
iter:  20 09:09:52 -4739.250275c -6.08  -3.72
iter:  21 09:10:40 -4739.254565c -5.87  -3.62
iter:  22 09:11:28 -4739.253518c -6.77  -4.01c
iter:  23 09:12:17 -4739.253329c -7.10  -4.15c
iter:  24 09:13:05 -4739.253861c -7.37  -4.21c
iter:  25 09:13:53 -4739.253437c -7.01  -4.27c
iter:  26 09:14:41 -4739.254172c -7.72c -4.38c

Converged after 26 iterations.

Dipole moment: (-13.107996, -26.724809, -0.528851) |e|*Ang

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

Kinetic:       +535.114168
Potential:     -560.791638
External:        +0.000000
XC:            -4712.535130
Entropy (-ST):   -0.690567
Local:           -0.696288
--------------------------
Free energy:   -4739.599456
Extrapolated:  -4739.254172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.01058    1.84954
  0   359      0.01470    1.81036
  0   360      0.08463    1.65181
  0   361      0.27112    0.84720

  1   358      0.06878    1.69507
  1   359      0.11531    1.55464
  1   360      0.19132    1.24021
  1   361      0.35796    0.47141


Fermi level: 0.24032

No gap

Forces in eV/Ang:
  0 Cu    0.01831    0.00980   -0.11228
  1 Cu   -0.03170    0.01071    0.02532
  2 Cu   -0.05528    0.02971   -0.02929
  3 Cu    0.01438   -0.05662    0.01163
  4 Cu    0.04232    0.01789    0.03973
  5 Cu    0.02813    0.01679    0.04423
  6 Cu    0.03388   -0.01689    0.00620
  7 Cu   -0.04090   -0.10934   -0.06838
  8 Cu    0.00590    0.02186    0.04275
  9 Cu    0.09879   -0.03736   -0.08192
 10 Cu    0.02087   -0.00924   -0.09412
 11 Cu   -0.04714   -0.07629    0.06625
 12 Cu    0.01206    0.04365    0.00236
 13 Cu   -0.00928    0.00646   -0.00404
 14 Cu   -0.02332    0.04109    0.11173
 15 Cu    0.00465   -0.04606   -0.03318
 16 Cu    0.00608    0.02096    0.05027
 17 Cu    0.03527    0.10124   -0.02856
 18 Cu   -0.02420   -0.03370   -0.08703
 19 Cu   -0.02412   -0.04580   -0.03651
 20 Cu   -0.01433    0.00116   -0.04329
 21 Cu    0.06502   -0.01423    0.00835
 22 Cu   -0.00660    0.02772   -0.05437
 23 Cu   -0.02486    0.00808    0.06809
 24 Cu    0.02381    0.01109   -0.03741
 25 Cu   -0.04444    0.02963   -0.03398
 26 Cu    0.02467    0.04018   -0.05657
 27 Cu   -0.01924   -0.06697   -0.03095
 28 Cu    0.05588    0.07695    0.12466
 29 Cu    0.01721    0.04083    0.07530
 30 Cu   -0.07261   -0.00115   -0.02375
 31 Cu   -0.05678   -0.09107   -0.00754
 32 Cu   -0.02944   -0.00080    0.00265
 33 Cu    0.05265   -0.02142    0.04436
 34 Cu    0.04057   -0.04497    0.06097
 35 Cu    0.01405    0.00873   -0.01370
 36 Cu   -0.04801   -0.07707    0.00620
 37 Cu    0.00301    0.03026    0.05597
 38 Cu    0.02264   -0.00514    0.08012
 39 Cu   -0.04972    0.03605   -0.05190
 40 Cu    0.00847    0.02373   -0.02843
 41 Cu   -0.02709    0.04344    0.10697
 42 Cu    0.01302   -0.01537    0.16721
 43 Cu   -0.08582   -0.01279   -0.09441
 44 Cu   -0.05653   -0.07898    0.08877
 45 Cu    0.05551   -0.08371   -0.03302
 46 Cu   -0.00714    0.09800   -0.00763
 47 Cu    0.01889    0.04572   -0.01076
 48 Cu    0.03286    0.01076    0.03791
 49 Cu    0.01832    0.02594    0.04882
 50 Cu    0.03989   -0.05257   -0.04934
 51 Cu    0.01791    0.00220   -0.03662
 52 Cu   -0.00490    0.06185    0.06332
 53 Cu    0.00338   -0.02781    0.03265
 54 Cl    0.06175    0.07697   -0.31767
 55 Cl   -0.00570    0.05371    0.06906
 56 Cl   -0.04747   -0.02294   -0.01827
 57 Cl   -0.06100    0.02508    0.02950
 58 Cl    0.00362   -0.07293    0.08479
 59 Cl    0.02470    0.04047    0.00910
 60 Cl    0.10517   -0.02709   -0.10508
 61 Cl   -0.00479   -0.08961    0.03816
 62 Cl    0.04122   -0.00786    0.02313
 63 Cl   -0.28895    0.04877   -0.00492
 64 Cl    0.03358   -0.09706   -0.05208
 65 Cl    0.10407   -0.12971   -0.03017
 66 Cl    0.02652   -0.01147   -0.08009
 67 Cl   -0.08824    0.06388   -0.06436
 68 Cl   -0.01263    0.08361    0.00616
 69 Cl    0.02213    0.01438   -0.10242
 70 Cl   -0.05787    0.03984    0.05483
 71 Cl    0.06125    0.00937    0.09430

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.876899    1.857523    9.977169    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.581141    0.559012   11.798167    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.224319    0.545481   11.797493    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.836219    1.858999   13.660804    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.490351    0.544279   15.478735    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.119314    0.534846   15.489225    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.785218    1.865708   17.332939    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.500306    0.634190   19.288076    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.105499    0.564772   19.230374    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.493489    3.175859   11.822348    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.488635    3.180297   15.515473    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.486165    3.253192   19.147002    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.120833    1.832610    9.933633    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.822563    0.565975   11.804138    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.072714    1.861175   13.640393    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.743027    0.547150   15.510934    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.019511    1.822809   17.362950    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.696198    0.489991   19.311870    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.538496    1.852938    9.853247    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.514174    4.506710   10.019593    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.150056    3.127721   11.834592    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.754867    3.149620   11.784514    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.459179    1.832767   13.675907    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.465731    4.456596   13.619270    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.136736    3.161023   15.506796    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.741596    3.149710   15.523048    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.420470    1.833027   17.390572    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.408228    4.495294   17.414346    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.007661    3.221106   19.199778    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.712886    3.146934   19.264183    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.888255    4.446206   10.048377    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.937735    7.139434    9.953971    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.569717    5.777502   11.823595    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.186284    5.799765   11.806066    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.827347    4.484466   13.648056    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.861708    7.096269   13.650079    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.543474    5.797362   15.507875    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.149156    5.769804   15.491406    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.817462    4.480379   17.345677    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.841660    7.095734   17.396127    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.442200    5.720155   19.091724    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.032199    5.744774   19.310614    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.049580    4.489090    9.824648    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.167639    7.095940   10.043089    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.827838    5.792560   11.757124    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.037520    4.492611   13.667613    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.093961    7.053221   13.664404    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.717612    5.762671   15.499791    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.965764    4.464787   17.357176    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.004491    7.094436   17.325073    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.706973    5.777661   19.237661    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.577773    7.036214    9.949582    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.484242    7.074946   13.626642    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.398906    7.140897   17.370547    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.177493    4.170819   22.325614    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.293664    4.329309    4.438643    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.732243    5.513317    4.637515    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.269433    2.072518   20.953223    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.024863    5.198413   23.034337    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.281114   -0.469080    4.918237    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.612303    5.711181    8.390590    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.976085    0.913100   25.773198    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.736925    7.279698   24.404128    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.827139    0.322391    8.287792    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.305906    5.951079    5.654145    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.100277    2.091838   20.880057    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.952939    3.530607   24.210037    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.232593    3.479243    8.320481    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.043892    0.319361    8.062299    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.427429    6.946430   20.880338    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.656034    6.801647   21.029493    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.443369    3.037026    8.052139    ( 0.0000,  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 09:15:59 -4740.675355  -1.71
iter:   2 09:16:48 -4740.888527  -2.30  -2.01
iter:   3 09:17:36 -4740.033543  -2.98  -2.22
iter:   4 09:18:24 -4739.907454  -3.32  -2.35
iter:   5 09:19:13 -4739.352941  -3.28  -2.36
iter:   6 09:20:00 -4739.465036  -3.43  -2.65
iter:   7 09:20:48 -4739.315969c -4.49  -2.36
iter:   8 09:21:36 -4739.299378c -4.45  -2.64
iter:   9 09:22:25 -4739.280737c -4.03  -2.81
iter:  10 09:23:15 -4739.292421c -4.51  -2.90
iter:  11 09:24:04 -4739.273166c -4.48  -2.77
iter:  12 09:24:53 -4739.281690c -4.87  -2.96
iter:  13 09:25:42 -4739.289107c -5.34  -3.24
iter:  14 09:26:31 -4739.292968c -4.99  -3.25
iter:  15 09:27:19 -4739.285072c -5.02  -3.32
iter:  16 09:28:07 -4739.283506c -5.52  -3.45
iter:  17 09:28:56 -4739.286751c -6.13  -3.64
iter:  18 09:29:44 -4739.284747c -6.60  -3.61
iter:  19 09:30:32 -4739.285034c -5.94  -3.72
iter:  20 09:31:20 -4739.284514c -5.77  -3.76
iter:  21 09:32:09 -4739.281369c -6.27  -3.86
iter:  22 09:32:57 -4739.281887c -7.61c -4.07c

Converged after 22 iterations.

Dipole moment: (-15.932422, -30.086480, -0.487089) |e|*Ang

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

Kinetic:       +536.137467
Potential:     -561.675129
External:        +0.000000
XC:            -4712.734333
Entropy (-ST):   -0.662480
Local:           -0.678652
--------------------------
Free energy:   -4739.613127
Extrapolated:  -4739.281887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.00695    1.88158
  0   359      0.03435    1.82627
  0   360      0.11257    1.65568
  0   361      0.30335    0.83289

  1   358      0.10542    1.67557
  1   359      0.15107    1.53184
  1   360      0.24074    1.14335
  1   361      0.38503    0.47944


Fermi level: 0.26961

No gap

Forces in eV/Ang:
  0 Cu    0.02827    0.03191   -0.15222
  1 Cu   -0.05612    0.05554    0.03845
  2 Cu   -0.07932    0.07558    0.10139
  3 Cu   -0.01716   -0.05689    0.04030
  4 Cu    0.09551    0.01526    0.04921
  5 Cu    0.00846    0.03718    0.03797
  6 Cu    0.05332   -0.07006    0.02762
  7 Cu    0.00143   -0.20281   -0.15109
  8 Cu   -0.00460    0.02902    0.01896
  9 Cu    0.11110   -0.01567   -0.07638
 10 Cu    0.04447   -0.01615   -0.10072
 11 Cu   -0.02621   -0.05621    0.08647
 12 Cu   -0.00601    0.19598   -0.05396
 13 Cu   -0.00577    0.01354    0.00606
 14 Cu   -0.02726    0.04980    0.17805
 15 Cu    0.00448   -0.05170   -0.03260
 16 Cu   -0.00867   -0.02084    0.07780
 17 Cu    0.06760    0.11640   -0.12078
 18 Cu   -0.07619   -0.08407   -0.12549
 19 Cu   -0.11427   -0.09464   -0.12159
 20 Cu   -0.03097   -0.01904   -0.04705
 21 Cu    0.10339   -0.02928   -0.02100
 22 Cu    0.01275    0.07207   -0.05214
 23 Cu   -0.06708   -0.01603    0.14688
 24 Cu   -0.01273    0.02149   -0.04084
 25 Cu   -0.08793    0.00562   -0.04136
 26 Cu    0.01133    0.01805   -0.08250
 27 Cu   -0.04826   -0.07434   -0.04520
 28 Cu    0.04477    0.08470    0.13977
 29 Cu    0.00812    0.02793    0.06777
 30 Cu   -0.10383   -0.01040   -0.03847
 31 Cu   -0.03698   -0.17483   -0.03749
 32 Cu   -0.03444   -0.00438   -0.05638
 33 Cu    0.04269   -0.01028    0.08495
 34 Cu    0.04825   -0.06922    0.08446
 35 Cu   -0.02822    0.00592    0.00613
 36 Cu   -0.11382   -0.07575    0.06683
 37 Cu   -0.01584    0.05764    0.03594
 38 Cu    0.01199    0.01043    0.09212
 39 Cu   -0.06974    0.08463   -0.09493
 40 Cu   -0.02005    0.01805    0.02377
 41 Cu   -0.04807    0.05554    0.10002
 42 Cu    0.05407   -0.07995    0.12314
 43 Cu   -0.08225   -0.01427   -0.33829
 44 Cu   -0.11427   -0.15774    0.13453
 45 Cu    0.10764   -0.13410    0.01813
 46 Cu   -0.00067    0.15423    0.00368
 47 Cu    0.04745    0.08009   -0.01861
 48 Cu    0.08425    0.03527    0.05648
 49 Cu    0.08286    0.01209    0.11168
 50 Cu    0.05894   -0.08608   -0.10502
 51 Cu    0.11496    0.00968    0.03342
 52 Cu   -0.01582    0.09333    0.11022
 53 Cu    0.00147   -0.05282    0.03883
 54 Cl    0.05316    0.11614   -0.44234
 55 Cl    0.00857    0.14211    0.13774
 56 Cl   -0.05400   -0.06884   -0.02798
 57 Cl   -0.09570    0.10712    0.06403
 58 Cl   -0.03226   -0.31709    0.22143
 59 Cl    0.01243    0.09124    0.01722
 60 Cl    0.15339   -0.04746   -0.11941
 61 Cl    0.00030   -0.09032    0.03552
 62 Cl    0.07015    0.08952    0.11808
 63 Cl   -0.33476    0.08444   -0.07256
 64 Cl    0.04606   -0.15798   -0.08514
 65 Cl    0.18986   -0.22685   -0.06660
 66 Cl    0.04224    0.16247   -0.19926
 67 Cl   -0.21248    0.09749   -0.02046
 68 Cl    0.01963    0.11098    0.09503
 69 Cl    0.04266    0.05558   -0.11655
 70 Cl   -0.07587    0.03897    0.04789
 71 Cl    0.21066   -0.01140    0.19233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.877546    1.859544    9.941494    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.581640    0.549242   11.797779    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.211003    0.549669   11.779603    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.843827    1.848754   13.658795    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.493073    0.546489   15.484680    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.123804    0.535973   15.495629    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.792886    1.870259   17.332015    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.488398    0.624284   19.274386    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.101294    0.568916   19.230052    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.511661    3.163863   11.814922    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.494092    3.180152   15.504049    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.487732    3.248729   19.153906    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.118677    1.818676    9.944911    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.815662    0.565601   11.809584    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.072772    1.862246   13.644950    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.744161    0.540396   15.504029    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.019967    1.829023   17.360903    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.690641    0.508153   19.318603    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.540396    1.859950    9.843221    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.510862    4.502863   10.002244    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.152317    3.131441   11.823367    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.762176    3.147541   11.786135    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.455432    1.831370   13.665206    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.466464    4.461451   13.620960    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.144763    3.160564   15.499566    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.743251    3.153652   15.512328    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.427508    1.842753   17.387254    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.411589    4.489321   17.416008    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.014516    3.234636   19.224820    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.721885    3.156572   19.281001    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.877873    4.452403   10.044016    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.915520    7.122658    9.963101    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.566862    5.772163   11.829822    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.193625    5.794197   11.799825    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.838735    4.477758   13.649773    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.870499    7.094456   13.646852    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.544952    5.785078   15.502832    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.152292    5.770812   15.503046    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.826514    4.475087   17.355227    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.835934    7.099845   17.394045    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.446940    5.730916   19.079281    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.027934    5.744722   19.338689    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.041386    4.479995    9.851008    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.150264    7.095246   10.027381    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.812188    5.792042   11.759403    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.043298    4.485353   13.655261    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.090307    7.061093   13.660027    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.721839    5.765214   15.497627    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.972650    4.465363   17.360451    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.004080    7.099141   17.324126    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.713906    5.770208   19.234930    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.566571    7.031961    9.917684    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.486087    7.080063   13.632660    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.397133    7.140053   17.374711    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.173769    4.188524   22.285950    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.309453    4.347690    4.458579    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.718373    5.506692    4.585663    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.297136    2.070374   20.960831    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.005767    5.164775   23.053200    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.276643   -0.470584    4.895595    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.629996    5.717457    8.384249    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.973716    0.893092   25.838220    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.747937    7.283325   24.455799    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.771462    0.340222    8.258920    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.294916    5.968765    5.654836    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.135588    2.074464   20.882168    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.965615    3.536206   24.224067    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.233209    3.494265    8.315874    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.033750    0.321306    8.075311    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.444060    6.953928   20.868968    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.648403    6.802326   21.034188    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.467987    3.031750    8.085119    ( 0.0000,  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 09:34:15 -4740.010958  -2.23
iter:   2 09:35:03 -4739.931221  -2.69  -2.19
iter:   3 09:35:52 -4739.628086  -3.69  -2.49
iter:   4 09:36:40 -4739.572181c -4.06  -2.60
iter:   5 09:37:29 -4739.428566c -4.02  -2.66
iter:   6 09:38:17 -4739.414760c -4.04  -2.87
iter:   7 09:39:05 -4739.452292c -4.35  -2.70
iter:   8 09:39:54 -4739.417817c -4.24  -2.90
iter:   9 09:40:42 -4739.405783c -5.03  -3.16
iter:  10 09:41:30 -4739.430371c -4.71  -3.26
iter:  11 09:42:18 -4739.405009c -5.12  -3.18
iter:  12 09:43:06 -4739.401952c -5.22  -3.61
iter:  13 09:43:55 -4739.399332c -5.41  -3.67
iter:  14 09:44:43 -4739.402791c -5.96  -3.74
iter:  15 09:45:31 -4739.401204c -6.76  -3.96
iter:  16 09:46:20 -4739.401083c -6.34  -4.10c
iter:  17 09:47:08 -4739.401629c -6.44  -4.19c
iter:  18 09:47:57 -4739.401366c -6.75  -4.25c
iter:  19 09:48:45 -4739.401754c -7.30  -4.34c
iter:  20 09:49:33 -4739.401777c -6.58  -4.40c
iter:  21 09:50:21 -4739.401376c -7.55c -4.48c

Converged after 21 iterations.

Dipole moment: (-16.388134, -29.922308, -0.510667) |e|*Ang

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

Kinetic:       +536.879571
Potential:     -562.174386
External:        +0.000000
XC:            -4713.061947
Entropy (-ST):   -0.655165
Local:           -0.717030
--------------------------
Free energy:   -4739.728959
Extrapolated:  -4739.401376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.00379    1.89216
  0   359      0.04655    1.82769
  0   360      0.12655    1.65314
  0   361      0.31778    0.82638

  1   358      0.12051    1.67012
  1   359      0.16464    1.53013
  1   360      0.25654    1.13006
  1   361      0.39336    0.49702


Fermi level: 0.28270

No gap

Forces in eV/Ang:
  0 Cu    0.00910    0.00336   -0.09521
  1 Cu   -0.04697    0.06888   -0.01779
  2 Cu   -0.05696    0.05258    0.10588
  3 Cu   -0.03814   -0.02416    0.03501
  4 Cu    0.08890    0.00996    0.03069
  5 Cu    0.00009    0.04271    0.02259
  6 Cu    0.04383   -0.05687    0.06205
  7 Cu    0.00223   -0.11789   -0.07765
  8 Cu   -0.00738    0.04188    0.00379
  9 Cu    0.07826   -0.01656   -0.03384
 10 Cu    0.04968   -0.02112   -0.04598
 11 Cu   -0.00579   -0.04254    0.12599
 12 Cu    0.04867    0.13491    0.00379
 13 Cu   -0.01592   -0.01874   -0.02326
 14 Cu   -0.00124    0.01853    0.12696
 15 Cu    0.00734   -0.01819   -0.01936
 16 Cu   -0.00438   -0.01341    0.06501
 17 Cu    0.07486    0.04940   -0.09775
 18 Cu   -0.06018   -0.08969   -0.05397
 19 Cu   -0.08436   -0.04842   -0.03865
 20 Cu   -0.02184   -0.04060   -0.04284
 21 Cu    0.05986   -0.01963   -0.02595
 22 Cu    0.02480    0.08143   -0.02821
 23 Cu   -0.05239   -0.03086    0.12537
 24 Cu   -0.03404    0.02554   -0.01288
 25 Cu   -0.06479   -0.00638   -0.01191
 26 Cu   -0.00997    0.00746   -0.04156
 27 Cu   -0.03924   -0.04897   -0.01844
 28 Cu    0.03465    0.01775    0.17048
 29 Cu    0.00610    0.02015    0.03076
 30 Cu   -0.07347   -0.04245   -0.00739
 31 Cu    0.03606   -0.10205   -0.02603
 32 Cu   -0.05793    0.02035   -0.07928
 33 Cu    0.01883    0.01237    0.08650
 34 Cu    0.02903   -0.04437    0.05171
 35 Cu   -0.05440   -0.01312    0.02653
 36 Cu   -0.10761   -0.02691    0.07148
 37 Cu   -0.02384    0.05159    0.00228
 38 Cu   -0.00225    0.02756    0.06440
 39 Cu   -0.05302    0.06104   -0.08375
 40 Cu   -0.01921    0.01911    0.11395
 41 Cu   -0.05566    0.05148    0.07141
 42 Cu    0.12707   -0.00950    0.11479
 43 Cu   -0.02921   -0.09556   -0.15074
 44 Cu   -0.06951   -0.10633    0.07731
 45 Cu    0.09591   -0.08095    0.03990
 46 Cu    0.00993    0.09834   -0.00021
 47 Cu    0.05532    0.06226   -0.00972
 48 Cu    0.06344    0.01325    0.01688
 49 Cu    0.08705    0.01347    0.10949
 50 Cu    0.04683   -0.04890   -0.10694
 51 Cu    0.04775    0.06796    0.01375
 52 Cu   -0.02149    0.06445    0.09138
 53 Cu    0.00508   -0.06198    0.03430
 54 Cl    0.09012    0.08624   -0.53088
 55 Cl    0.00020   -0.01121    0.02132
 56 Cl   -0.07684    0.02956    0.00963
 57 Cl   -0.01018    0.07818   -0.03697
 58 Cl   -0.00140    0.12770   -0.08235
 59 Cl    0.04623   -0.00657    0.01200
 60 Cl    0.05997   -0.05065   -0.13990
 61 Cl    0.00187    0.00751    0.10836
 62 Cl    0.05714   -0.01948    0.00652
 63 Cl   -0.15857    0.01529    0.05376
 64 Cl    0.04165   -0.01450    0.03090
 65 Cl    0.09910   -0.19882   -0.09267
 66 Cl    0.01569   -0.26216    0.11455
 67 Cl   -0.18579    0.04891   -0.10488
 68 Cl   -0.05698    0.14514   -0.03394
 69 Cl    0.03851    0.06739   -0.06050
 70 Cl   -0.08889    0.03341   -0.02934
 71 Cl    0.10079    0.05533    0.03824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.878119    1.861333    9.909922    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.582081    0.540596   11.797437    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.199219    0.553375   11.763772    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.850560    1.839686   13.657018    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.495482    0.548445   15.489940    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.127778    0.536970   15.501296    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.799672    1.874286   17.331198    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.477859    0.615518   19.262270    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.097572    0.572583   19.229766    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.527742    3.153248   11.808351    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.498921    3.180024   15.493939    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.489119    3.244779   19.160016    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.116769    1.806345    9.954892    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.809555    0.565270   11.814404    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.072822    1.863194   13.648982    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.745164    0.534420   15.497918    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.020371    1.834521   17.359091    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.685722    0.524226   19.324562    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.542077    1.866156    9.834348    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.507931    4.499458    9.986891    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.154318    3.134733   11.813432    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.768644    3.145700   11.787570    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.452116    1.830134   13.655737    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.467113    4.465746   13.622456    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.151867    3.160158   15.493168    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.744715    3.157141   15.502841    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.433736    1.851359   17.384319    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.414564    4.484035   17.417478    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.020583    3.246610   19.246981    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.729849    3.165101   19.295884    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.868684    4.457888   10.040156    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.895860    7.107811    9.971180    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.564335    5.767438   11.835332    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.200120    5.789270   11.794301    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.848813    4.471821   13.651294    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.878279    7.092851   13.643995    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.546260    5.774207   15.498370    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.155067    5.771704   15.513348    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.834525    4.470403   17.363679    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.830866    7.103483   17.392202    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.451135    5.740439   19.068269    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.024159    5.744676   19.363535    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.034135    4.471947    9.874336    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.134888    7.094632   10.013479    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.798338    5.791585   11.761419    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.048410    4.478930   13.644330    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.087074    7.068060   13.656152    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.725580    5.767465   15.495712    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.978743    4.465872   17.363349    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.003717    7.103306   17.323289    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.720041    5.763613   19.232512    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.556657    7.028198    9.889456    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.487720    7.084591   13.637985    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.395565    7.139305   17.378396    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.170473    4.204193   22.250847    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.323425    4.363957    4.476221    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.706097    5.500829    4.539776    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.321653    2.068477   20.967564    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.988868    5.135007   23.069894    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.272686   -0.471914    4.875558    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.645653    5.723011    8.378637    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.971619    0.875386   25.895762    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.757683    7.286534   24.501527    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.722189    0.356002    8.233368    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.285190    5.984416    5.655447    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.166838    2.059088   20.884036    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.976832    3.541161   24.236483    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.233753    3.507558    8.311798    ( 0.0000,  0.0000,  0.0000)
  68 Cl     4.024775    0.323027    8.086826    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.458778    6.960564   20.858906    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.641650    6.802927   21.038343    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.489772    3.027081    8.114305    ( 0.0000,  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 09:51:38 -4739.936264  -2.34
iter:   2 09:52:26 -4740.261248  -2.66  -2.20
iter:   3 09:53:14 -4739.758199  -3.28  -2.39
iter:   4 09:54:03 -4739.649793  -3.87  -2.53
iter:   5 09:54:51 -4739.489861c -4.05  -2.66
iter:   6 09:55:39 -4739.433186c -4.04  -2.85
iter:   7 09:56:27 -4739.450677c -5.13  -2.84
iter:   8 09:57:15 -4739.433830c -4.44  -3.02
iter:   9 09:58:03 -4739.449656c -4.75  -3.26
iter:  10 09:58:51 -4739.443203c -5.35  -3.25
iter:  11 09:59:39 -4739.450680c -5.15  -3.32
iter:  12 10:00:28 -4739.435383c -5.46  -3.39
iter:  13 10:01:17 -4739.433688c -6.14  -3.78
iter:  14 10:02:06 -4739.434732c -5.76  -3.86
iter:  15 10:02:54 -4739.433828c -6.62  -4.01c
iter:  16 10:03:43 -4739.432892c -6.92  -4.13c
iter:  17 10:04:31 -4739.434002c -7.04  -4.12c
iter:  18 10:05:19 -4739.434106c -7.69c -4.28c

Converged after 18 iterations.

Dipole moment: (-16.909874, -29.716296, -0.526002) |e|*Ang

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

Kinetic:       +538.464677
Potential:     -563.405335
External:        +0.000000
XC:            -4713.448554
Entropy (-ST):   -0.648828
Local:           -0.720479
--------------------------
Free energy:   -4739.758519
Extrapolated:  -4739.434106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.00022    1.90166
  0   359      0.05992    1.82755
  0   360      0.14067    1.65073
  0   361      0.33196    0.82204

  1   358      0.13528    1.66599
  1   359      0.17850    1.52804
  1   360      0.27232    1.11779
  1   361      0.40166    0.51586


Fermi level: 0.29598

No gap

Forces in eV/Ang:
  0 Cu   -0.00706   -0.01824   -0.05174
  1 Cu   -0.04407    0.08068   -0.06072
  2 Cu   -0.03862    0.03727    0.11056
  3 Cu   -0.05965    0.00638    0.03054
  4 Cu    0.08420    0.00597    0.01218
  5 Cu   -0.00841    0.04894    0.00749
  6 Cu    0.03654   -0.04900    0.08932
  7 Cu    0.00703   -0.05136   -0.02261
  8 Cu   -0.01010    0.05349   -0.01687
  9 Cu    0.05280   -0.01954    0.00020
 10 Cu    0.05412   -0.03095   -0.00109
 11 Cu    0.01467   -0.03317    0.15568
 12 Cu    0.09031    0.07657    0.06407
 13 Cu   -0.02715   -0.04253   -0.05354
 14 Cu    0.02109   -0.00817    0.08735
 15 Cu    0.01009    0.00986   -0.00817
 16 Cu   -0.00154   -0.00786    0.05019
 17 Cu    0.08529   -0.01557   -0.08747
 18 Cu   -0.04807   -0.08797    0.01178
 19 Cu   -0.05451   -0.01260    0.03641
 20 Cu   -0.01356   -0.05909   -0.04197
 21 Cu    0.01523   -0.01764   -0.03140
 22 Cu    0.03319    0.09476   -0.00839
 23 Cu   -0.04299   -0.04491    0.10720
 24 Cu   -0.05308    0.02527    0.00898
 25 Cu   -0.04682   -0.01877    0.01386
 26 Cu   -0.02559   -0.00558   -0.01178
 27 Cu   -0.03104   -0.02799    0.00480
 28 Cu    0.03114   -0.03836    0.19537
 29 Cu    0.00416    0.02351   -0.00441
 30 Cu   -0.05351   -0.07845    0.02398
 31 Cu    0.10368   -0.02832   -0.01503
 32 Cu   -0.07869    0.03881   -0.09763
 33 Cu   -0.00446    0.02672    0.08943
 34 Cu    0.01248   -0.02433    0.02182
 35 Cu   -0.07852   -0.03082    0.04750
 36 Cu   -0.10406    0.01504    0.07347
 37 Cu   -0.03231    0.04843   -0.02754
 38 Cu   -0.01294    0.04201    0.04384
 39 Cu   -0.04015    0.04202   -0.08146
 40 Cu   -0.02226    0.01878    0.19714
 41 Cu   -0.06274    0.04762    0.04855
 42 Cu    0.18199    0.05466    0.11324
 43 Cu    0.01367   -0.18132    0.01380
 44 Cu   -0.03100   -0.06758    0.02718
 45 Cu    0.08504   -0.03994    0.06164
 46 Cu    0.01669    0.05041   -0.00272
 47 Cu    0.06135    0.04804   -0.00243
 48 Cu    0.04835   -0.00789   -0.01563
 49 Cu    0.09154    0.01631    0.11044
 50 Cu    0.03880   -0.02520   -0.10978
 51 Cu   -0.00995    0.11432    0.01154
 52 Cu   -0.02875    0.03937    0.07835
 53 Cu    0.00999   -0.07550    0.02871
 54 Cl    0.12866    0.05928   -0.56789
 55 Cl    0.01367   -0.19238   -0.09835
 56 Cl   -0.11928    0.13149    0.00589
 57 Cl    0.08972    0.04770   -0.11004
 58 Cl   -0.00287    0.64208   -0.46263
 59 Cl    0.06874   -0.09268   -0.01722
 60 Cl   -0.07162   -0.08515   -0.17634
 61 Cl   -0.00198    0.04177    0.18283
 62 Cl    0.05853   -0.17724   -0.12758
 63 Cl   -0.02936   -0.06024    0.16488
 64 Cl    0.02615    0.11463    0.12829
 65 Cl   -0.00229   -0.15365   -0.08060
 66 Cl    0.01269   -0.70284    0.45164
 67 Cl   -0.16920   -0.00748   -0.20454
 68 Cl   -0.11608    0.20574   -0.21140
 69 Cl    0.03664    0.06890    0.01280
 70 Cl   -0.10371    0.01908   -0.09689
 71 Cl   -0.00489    0.12839   -0.12020

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.894638    1.863552    9.898730    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.591719    0.537230   11.800597    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.197252    0.561832   11.760714    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.859481    1.834999   13.662241    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.500220    0.552836   15.501854    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.131227    0.541079   15.512420    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.799170    1.882521   17.338667    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.469472    0.612520   19.257400    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.090160    0.579367   19.232494    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.546577    3.146235   11.806151    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.503372    3.183412   15.490912    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.471774    3.248554   19.174983    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.134376    1.800293    9.958896    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.815564    0.569650   11.823991    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.078261    1.867490   13.661192    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.748238    0.532677   15.501632    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.016874    1.844249   17.365473    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.679597    0.545469   19.331281    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.557728    1.865684    9.818131    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.513071    4.495477    9.982107    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.165557    3.137307   11.810732    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.783530    3.143293   11.787742    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.455774    1.833338   13.654916    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.472444    4.468894   13.628449    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.158091    3.163755   15.496071    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.744693    3.163621   15.503217    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.430169    1.865718   17.387532    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.411965    4.485304   17.432828    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.005354    3.259843   19.286128    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.720891    3.179865   19.308126    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.873311    4.457483   10.046136    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.879955    7.089812    9.982660    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.569910    5.764160   11.845796    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.215388    5.789172   11.794121    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.863006    4.469047   13.659517    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.891765    7.093936   13.647450    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.550115    5.769739   15.502405    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.161788    5.775981   15.527743    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.838545    4.470883   17.378675    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.831735    7.109212   17.397562    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.456155    5.756294   19.062010    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.018308    5.742495   19.405569    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.043738    4.462894    9.892106    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.131151    7.092436   10.034295    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.793678    5.787489   11.771090    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.057784    4.475324   13.641919    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.091547    7.076328   13.658636    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.731532    5.772501   15.500296    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.979318    4.470473   17.370856    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.004040    7.111991   17.330266    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.728921    5.765768   19.242305    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.555472    7.032266    9.861254    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495421    7.091329   13.648066    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.395524    7.139398   17.392893    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.225458    4.238939   22.061719    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.271018    4.361066    4.396504    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.719876    5.504891    4.580697    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.340016    2.055681   20.978712    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.027756    5.158395   23.087824    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.291187   -0.462653    4.911102    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.618952    5.700515    8.388934    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.982588    0.819165   25.835715    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.773844    7.211809   24.463153    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.647237    0.380733    8.232761    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.300865    6.001850    5.560584    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.189786    2.048447   20.885938    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.977995    3.528957   24.211592    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.220461    3.512804    8.302692    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.941146    0.282413    8.105741    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.451396    6.971525   20.864977    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.597249    6.794458   21.040304    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.426139    3.016876    8.134010    ( 0.0000,  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 10:06:36 -4744.109469  -1.98
iter:   2 10:07:26 -4751.438104  -1.67  -1.82
iter:   3 10:08:24 -4745.641735  -1.73  -1.71
iter:   4 10:09:21 -4740.950762  -2.32  -1.91
iter:   5 10:10:17 -4740.114184  -3.82  -2.26
iter:   6 10:11:13 -4739.753271  -3.24  -2.51
iter:   7 10:12:10 -4739.630781  -3.58  -2.69
iter:   8 10:13:07 -4739.639088c -4.51  -2.78
iter:   9 10:14:03 -4739.608429c -4.50  -2.93
iter:  10 10:15:01 -4739.603487c -3.98  -3.03
iter:  11 10:15:58 -4739.602272c -5.11  -3.24
iter:  12 10:16:55 -4739.611392c -5.00  -3.28
iter:  13 10:17:52 -4739.597241c -4.93  -3.22
iter:  14 10:18:48 -4739.598421c -5.28  -3.54
iter:  15 10:19:46 -4739.598128c -5.89  -3.67
iter:  16 10:20:42 -4739.596871c -5.72  -3.75
iter:  17 10:21:39 -4739.598978c -6.10  -3.80
iter:  18 10:22:36 -4739.598557c -6.38  -3.84
iter:  19 10:23:33 -4739.597308c -6.53  -3.94
iter:  20 10:24:35 -4739.597362c -7.18  -4.35c
iter:  21 10:25:32 -4739.597125c -6.81  -4.43c
iter:  22 10:26:29 -4739.597346c -7.08  -4.50c
iter:  23 10:27:27 -4739.597331c -7.80c -4.65c

Converged after 23 iterations.

Dipole moment: (-19.366413, -30.958263, -0.473750) |e|*Ang

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

Kinetic:       +538.452871
Potential:     -563.346046
External:        +0.000000
XC:            -4713.637627
Entropy (-ST):   -0.618536
Local:           -0.757261
--------------------------
Free energy:   -4739.906599
Extrapolated:  -4739.597331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.00932    1.93696
  0   359      0.09887    1.82479
  0   360      0.17829    1.64956
  0   361      0.37116    0.81245

  1   358      0.18270    1.63664
  1   359      0.22143    1.50710
  1   360      0.32595    1.03624
  1   361      0.44073    0.50877


Fermi level: 0.33320

No gap

Forces in eV/Ang:
  0 Cu   -0.01905   -0.01516   -0.04203
  1 Cu   -0.05285    0.07500   -0.09110
  2 Cu   -0.02132    0.00864    0.11554
  3 Cu   -0.07281    0.03718    0.02986
  4 Cu    0.07809    0.00124    0.01134
  5 Cu   -0.00687    0.04828    0.00409
  6 Cu    0.03622   -0.04311    0.10991
  7 Cu    0.01795   -0.02211    0.01637
  8 Cu   -0.00393    0.05825   -0.00828
  9 Cu    0.02273   -0.02277    0.04730
 10 Cu    0.05679   -0.03313    0.05383
 11 Cu    0.04270   -0.02384    0.17391
 12 Cu    0.09245    0.04808    0.06257
 13 Cu   -0.03344   -0.06080   -0.07066
 14 Cu    0.03154   -0.04179    0.03944
 15 Cu    0.00829    0.03365    0.00451
 16 Cu    0.00314   -0.01278    0.03306
 17 Cu    0.09383   -0.07491   -0.06615
 18 Cu   -0.05161   -0.11293    0.02887
 19 Cu   -0.05942    0.01392    0.03312
 20 Cu   -0.00092   -0.06319   -0.02587
 21 Cu   -0.01075   -0.01588   -0.02455
 22 Cu    0.03967    0.09475    0.01495
 23 Cu   -0.03049   -0.04720    0.10129
 24 Cu   -0.07363    0.03072    0.03882
 25 Cu   -0.02319   -0.02430    0.03688
 26 Cu   -0.03557   -0.01942    0.01705
 27 Cu   -0.02419   -0.00964   -0.00042
 28 Cu   -0.00775   -0.04017    0.26900
 29 Cu    0.00929    0.01070   -0.03189
 30 Cu   -0.03102   -0.08130    0.02418
 31 Cu    0.15466    0.02512   -0.01157
 32 Cu   -0.07385    0.04280   -0.08495
 33 Cu   -0.03765    0.04385    0.07393
 34 Cu   -0.01006   -0.00355   -0.00917
 35 Cu   -0.10302   -0.03972    0.06392
 36 Cu   -0.09791    0.04587    0.07863
 37 Cu   -0.04262    0.03595   -0.04545
 38 Cu   -0.02637    0.04772    0.01244
 39 Cu   -0.03268    0.02828   -0.08130
 40 Cu   -0.03810   -0.02329    0.19286
 41 Cu   -0.08428    0.02000    0.08647
 42 Cu    0.16274    0.04519    0.09371
 43 Cu    0.03129   -0.17578    0.01609
 44 Cu   -0.01531   -0.02974   -0.00609
 45 Cu    0.07579   -0.00335    0.07905
 46 Cu    0.01690    0.01123   -0.00725
 47 Cu    0.06402    0.03721    0.01293
 48 Cu    0.04344   -0.01338   -0.04002
 49 Cu    0.09379    0.01672    0.09492
 50 Cu    0.01209    0.01305   -0.09766
 51 Cu   -0.03062    0.11497    0.03606
 52 Cu   -0.03562    0.01397    0.06325
 53 Cu    0.01650   -0.08138    0.01143
 54 Cl    0.15720    0.04764   -0.79214
 55 Cl    0.00995   -0.06105   -0.00376
 56 Cl   -0.13431    0.16349    0.02969
 57 Cl    0.11975    0.02470   -0.14047
 58 Cl   -0.00039    0.52037   -0.36617
 59 Cl    0.08583   -0.13297   -0.01914
 60 Cl   -0.06528   -0.02078   -0.20451
 61 Cl    0.00362    0.11629    0.21487
 62 Cl    0.06736   -0.12134   -0.09865
 63 Cl    0.03695   -0.09893    0.18452
 64 Cl    0.04046    0.01739    0.07613
 65 Cl    0.01655   -0.24831   -0.11760
 66 Cl   -0.00857   -0.65194    0.39612
 67 Cl   -0.19500   -0.02608   -0.19025
 68 Cl   -0.12461    0.19289   -0.18103
 69 Cl    0.09226    0.12921   -0.00975
 70 Cl   -0.14139    0.12468   -0.11341
 71 Cl    0.02406    0.15555   -0.11530

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.911158    1.865770    9.887538    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.601356    0.533863   11.803758    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.195286    0.570288   11.757657    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.868403    1.830312   13.667465    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.504958    0.557227   15.513767    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.134675    0.545188   15.523543    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.798667    1.890756   17.346137    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.461086    0.609522   19.252530    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.082747    0.586150   19.235222    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.565411    3.139222   11.803950    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.507823    3.186801   15.487885    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.454429    3.252328   19.189949    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.151982    1.794242    9.962899    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.821573    0.574030   11.833578    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.083699    1.871786   13.673402    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.751311    0.530935   15.505345    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.013376    1.853977   17.371855    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.673472    0.566713   19.338000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.573379    1.865212    9.801913    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.518211    4.491496    9.977323    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.176796    3.139880   11.808031    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.798416    3.140886   11.787914    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.459432    1.836542   13.654096    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.477776    4.472041   13.634442    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.164315    3.167352   15.498973    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.744670    3.170101   15.503593    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.426602    1.880076   17.390746    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.409366    4.486574   17.448178    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.990124    3.273075   19.325275    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.711934    3.194629   19.320368    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.877937    4.457079   10.052116    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.864050    7.071813    9.994140    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.575486    5.760882   11.856260    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.230655    5.789075   11.793940    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.877199    4.466273   13.667740    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.905251    7.095021   13.650905    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.553971    5.765271   15.506440    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.168510    5.780257   15.542138    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.842565    4.471362   17.393672    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.832604    7.114942   17.402922    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.461175    5.772150   19.055751    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.012457    5.740315   19.447603    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.053340    4.453842    9.909877    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.127414    7.090241   10.055110    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.789018    5.783394   11.780761    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.067157    4.471718   13.639508    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.096021    7.084595   13.661119    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.737483    5.777537   15.504880    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.979892    4.475073   17.378363    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.004364    7.120677   17.337244    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.737801    5.767923   19.252098    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.554286    7.036334    9.833053    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.503122    7.098067   13.658147    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.395483    7.139491   17.407390    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.280443    4.273684   21.872591    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.218611    4.358174    4.316787    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.733655    5.508953    4.621618    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.358379    2.042885   20.989861    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.066645    5.181783   23.105754    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.309688   -0.453392    4.946646    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.592250    5.678019    8.399231    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.993557    0.762943   25.775667    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.790005    7.137084   24.424779    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.572285    0.405463    8.232154    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.316541    6.019284    5.465721    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.212734    2.037807   20.887840    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.979158    3.516754   24.186702    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.207168    3.518050    8.293586    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.857516    0.241799    8.124655    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.444014    6.982486   20.871048    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.552848    6.785989   21.042264    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.362505    3.006671    8.153716    ( 0.0000,  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 10:28:59 -4744.589936  -1.95
iter:   2 10:30:17 -4751.515753  -1.67  -1.83
iter:   3 10:31:23 -4745.766648  -1.72  -1.71
iter:   4 10:32:20 -4740.856340  -2.33  -1.91
iter:   5 10:33:17 -4740.119523  -3.82  -2.28
iter:   6 10:34:15 -4739.876793  -3.31  -2.54
iter:   7 10:35:12 -4739.794537c -3.79  -2.73
iter:   8 10:36:09 -4739.783577c -4.35  -2.94
iter:   9 10:37:06 -4739.801990c -4.06  -2.98
iter:  10 10:38:04 -4739.784240c -4.29  -3.03
iter:  11 10:39:01 -4739.776052c -5.05  -3.21
iter:  12 10:39:59 -4739.774330c -4.32  -3.32
iter:  13 10:40:57 -4739.774264c -5.41  -3.46
iter:  14 10:41:55 -4739.771974c -6.13  -3.60
iter:  15 10:42:52 -4739.771905c -5.16  -3.74
iter:  16 10:43:50 -4739.771836c -6.13  -3.89
iter:  17 10:44:48 -4739.771106c -6.22  -4.02c
iter:  18 10:45:45 -4739.770974c -6.80  -4.19c
iter:  19 10:46:43 -4739.771062c -7.54c -4.30c

Converged after 19 iterations.

Dipole moment: (-21.712163, -31.454014, -0.401336) |e|*Ang

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

Kinetic:       +539.760811
Potential:     -564.478925
External:        +0.000000
XC:            -4714.012587
Entropy (-ST):   -0.592128
Local:           -0.744298
--------------------------
Free energy:   -4740.067126
Extrapolated:  -4739.771062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358     -0.00148    1.95708
  0   359      0.15104    1.81686
  0   360      0.22637    1.64732
  0   361      0.41997    0.80519

  1   358      0.24025    1.60517
  1   359      0.27336    1.48972
  1   360      0.38583    0.97338
  1   361      0.49337    0.48881


Fermi level: 0.38050

No gap

Forces in eV/Ang:
  0 Cu   -0.02984   -0.00831   -0.02960
  1 Cu   -0.06203    0.07008   -0.11443
  2 Cu   -0.00066   -0.01567    0.12299
  3 Cu   -0.08745    0.06964    0.03075
  4 Cu    0.07309   -0.00192    0.00056
  5 Cu   -0.00779    0.04738   -0.00850
  6 Cu    0.03754   -0.03566    0.12685
  7 Cu    0.02783    0.00363    0.05502
  8 Cu    0.00411    0.06760   -0.00118
  9 Cu   -0.00752   -0.02689    0.09276
 10 Cu    0.05907   -0.03963    0.10326
 11 Cu    0.06856   -0.01608    0.18336
 12 Cu    0.08503    0.02995    0.06373
 13 Cu   -0.04290   -0.07739   -0.09210
 14 Cu    0.04011   -0.07573   -0.00731
 15 Cu    0.00640    0.05880    0.01226
 16 Cu    0.00697   -0.01784    0.01230
 17 Cu    0.10552   -0.14351   -0.05016
 18 Cu   -0.06065   -0.13852    0.06079
 19 Cu   -0.06287    0.03809    0.03297
 20 Cu    0.01090   -0.06647   -0.00974
 21 Cu   -0.03832   -0.01485   -0.01555
 22 Cu    0.04398    0.09793    0.04023
 23 Cu   -0.02075   -0.05123    0.09611
 24 Cu   -0.09393    0.03215    0.06151
 25 Cu   -0.00042   -0.03291    0.05315
 26 Cu   -0.04365   -0.03432    0.04574
 27 Cu   -0.01762    0.01061   -0.00848
 28 Cu   -0.04152   -0.04414    0.33184
 29 Cu    0.01264    0.00128   -0.05729
 30 Cu   -0.00953   -0.08597    0.02370
 31 Cu    0.21013    0.08620   -0.01662
 32 Cu   -0.06901    0.04535   -0.07074
 33 Cu   -0.07517    0.05707    0.05802
 34 Cu   -0.03301    0.01748   -0.04315
 35 Cu   -0.12665   -0.04867    0.08206
 36 Cu   -0.09281    0.07761    0.07763
 37 Cu   -0.05288    0.02569   -0.06919
 38 Cu   -0.04120    0.05320   -0.02242
 39 Cu   -0.02548    0.01346   -0.08614
 40 Cu   -0.05437   -0.06390    0.19868
 41 Cu   -0.11112   -0.01343    0.12423
 42 Cu    0.14103    0.04054    0.07335
 43 Cu    0.05129   -0.16647    0.00816
 44 Cu    0.00678    0.00303   -0.03572
 45 Cu    0.06363    0.03099    0.09790
 46 Cu    0.01541   -0.02792   -0.01080
 47 Cu    0.06521    0.02670    0.02042
 48 Cu    0.04007   -0.02030   -0.06206
 49 Cu    0.09590    0.01821    0.07788
 50 Cu   -0.01093    0.04798   -0.08403
 51 Cu   -0.05284    0.11108    0.06560
 52 Cu   -0.04389   -0.01216    0.05035
 53 Cu    0.02121   -0.09340   -0.00727
 54 Cl    0.16263    0.03288   -0.98205
 55 Cl    0.02601    0.08426    0.11226
 56 Cl   -0.16214    0.20067    0.04402
 57 Cl    0.18150    0.02111   -0.15814
 58 Cl   -0.02122    0.38843   -0.30084
 59 Cl    0.09410   -0.16783   -0.01958
 60 Cl   -0.10071    0.02314   -0.23374
 61 Cl    0.00968    0.16738    0.25135
 62 Cl    0.08438   -0.09159   -0.07863
 63 Cl    0.08885   -0.15092    0.19345
 64 Cl    0.04424   -0.10901    0.00766
 65 Cl    0.04204   -0.33800   -0.14041
 66 Cl   -0.02372   -0.55988    0.31676
 67 Cl   -0.23552   -0.05131   -0.18910
 68 Cl   -0.11753    0.18998   -0.17475
 69 Cl    0.16602    0.18897   -0.01118
 70 Cl   -0.19472    0.22298   -0.14593
 71 Cl    0.06649    0.18549   -0.11505

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.927677    1.867989    9.876346    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.610994    0.530496   11.806919    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.193320    0.578745   11.754599    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.877324    1.825625   13.672688    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.509696    0.561618   15.525680    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.138124    0.549296   15.534667    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.798165    1.898992   17.353606    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.452699    0.606523   19.247659    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.075335    0.592934   19.237950    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.584245    3.132210   11.801750    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.512274    3.190189   15.484858    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.437084    3.256103   19.204916    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.169589    1.788190    9.966903    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.827582    0.578410   11.843165    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.089137    1.876081   13.685612    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.754384    0.529192   15.509058    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.009878    1.863705   17.378237    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.667348    0.587956   19.344718    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.589031    1.864739    9.785696    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.523351    4.487515    9.972540    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.188036    3.142454   11.805330    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.813303    3.138479   11.788086    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.463090    1.839746   13.653275    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.483107    4.475188   13.640435    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.170539    3.170949   15.501876    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.744647    3.176581   15.503970    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.423035    1.894435   17.393960    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.406768    4.487843   17.463528    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.974895    3.286307   19.364422    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.702977    3.209393   19.332610    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.882564    4.456674   10.058096    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.848145    7.053815   10.005621    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.581061    5.757604   11.866724    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.245922    5.788977   11.793760    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.891392    4.463499   13.675963    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.918737    7.096106   13.654359    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.557826    5.760803   15.510475    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.175232    5.784534   15.556533    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.846584    4.471841   17.408669    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.833474    7.120672   17.408282    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.466194    5.788005   19.049491    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.006606    5.738135   19.489637    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.062943    4.444789    9.927647    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.123676    7.088045   10.075926    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.784358    5.779298   11.790432    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.076530    4.468112   13.637096    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.100494    7.092863   13.663603    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.743435    5.782573   15.509464    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.980467    4.479674   17.385870    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.004687    7.129363   17.344222    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.746681    5.770077   19.261891    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.553101    7.040403    9.804851    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.510823    7.104806   13.668228    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.395442    7.139584   17.421887    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.335427    4.308430   21.683463    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.166203    4.355283    4.237070    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.747433    5.513015    4.662540    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.376742    2.030090   21.001009    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.105533    5.205170   23.123685    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.328189   -0.444130    4.982190    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.565548    5.655524    8.409528    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.004526    0.706722   25.715620    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.806166    7.062359   24.386406    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.497334    0.430194    8.231546    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.332217    6.036718    5.370858    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.235681    2.027166   20.889742    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.980321    3.504550   24.161811    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.193875    3.523296    8.284480    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.773887    0.201185    8.143570    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.436632    6.993447   20.877119    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.508448    6.777520   21.044225    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.298872    2.996466    8.173421    ( 0.0000,  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 10:48:16 -4745.570343  -1.92
iter:   2 10:49:14 -4753.255061  -1.62  -1.82
iter:   3 10:50:11 -4745.686124  -1.69  -1.66
iter:   4 10:51:09 -4740.973452  -2.32  -1.92
iter:   5 10:52:37 -4740.150780  -3.66  -2.27
iter:   6 10:53:38 -4739.996985  -3.45  -2.58
iter:   7 10:54:35 -4739.942168c -3.90  -2.76
iter:   8 10:55:33 -4739.933096c -4.19  -2.96
iter:   9 10:56:31 -4739.933491c -3.87  -3.02
iter:  10 10:57:28 -4739.928260c -4.65  -3.18
iter:  11 10:58:26 -4739.925115c -4.90  -3.27
iter:  12 10:59:23 -4739.921579c -4.50  -3.34
iter:  13 11:00:21 -4739.921099c -5.71  -3.62
iter:  14 11:01:18 -4739.920497c -5.57  -3.71
iter:  15 11:02:16 -4739.920340c -5.95  -3.79
iter:  16 11:03:13 -4739.919728c -6.01  -3.90
iter:  17 11:04:11 -4739.919879c -6.91  -4.09c
iter:  18 11:05:08 -4739.919894c -6.44  -4.16c
iter:  19 11:06:05 -4739.919903c -7.31  -4.37c
iter:  20 11:07:03 -4739.919816c -7.04  -4.41c
iter:  21 11:08:01 -4739.919861c -7.41c -4.63c

Converged after 21 iterations.

Dipole moment: (-23.431418, -31.128321, -0.295135) |e|*Ang

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

Kinetic:       +542.325560
Potential:     -566.543055
External:        +0.000000
XC:            -4714.643448
Entropy (-ST):   -0.574782
Local:           -0.771527
--------------------------
Free energy:   -4740.207252
Extrapolated:  -4739.919861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.04324    1.96388
  0   359      0.21990    1.80570
  0   360      0.28938    1.64532
  0   361      0.48272    0.80313

  1   358      0.31056    1.57924
  1   359      0.34055    1.47103
  1   360      0.45441    0.94215
  1   361      0.56336    0.46107


Fermi level: 0.44283

No gap

Forces in eV/Ang:
  0 Cu   -0.03806    0.00094   -0.01432
  1 Cu   -0.07068    0.06295   -0.13522
  2 Cu    0.02268   -0.03590    0.13450
  3 Cu   -0.10082    0.10241    0.03245
  4 Cu    0.06833   -0.00480   -0.00667
  5 Cu   -0.00762    0.04752   -0.01811
  6 Cu    0.03942   -0.02809    0.14778
  7 Cu    0.03654    0.02550    0.08317
  8 Cu    0.00966    0.07976   -0.00333
  9 Cu   -0.03561   -0.03290    0.13657
 10 Cu    0.06288   -0.04504    0.15636
 11 Cu    0.07675   -0.02075    0.15866
 12 Cu    0.07398    0.02229    0.07483
 13 Cu   -0.05002   -0.09510   -0.11280
 14 Cu    0.04774   -0.11007   -0.05392
 15 Cu    0.00566    0.08250    0.02082
 16 Cu    0.00821   -0.02286   -0.00529
 17 Cu    0.12268   -0.21230   -0.06046
 18 Cu   -0.07400   -0.16972    0.10664
 19 Cu   -0.06689    0.06487    0.03961
 20 Cu    0.02611   -0.06801    0.00697
 21 Cu   -0.06163   -0.01416   -0.00281
 22 Cu    0.05025    0.10273    0.06491
 23 Cu   -0.00980   -0.05354    0.09050
 24 Cu   -0.11322    0.03646    0.09004
 25 Cu    0.02362   -0.04020    0.07355
 26 Cu   -0.05014   -0.04976    0.07397
 27 Cu   -0.00658    0.03207   -0.01897
 28 Cu   -0.04772   -0.10087    0.27953
 29 Cu    0.01831   -0.00185   -0.09190
 30 Cu    0.01563   -0.08977    0.02259
 31 Cu    0.26966    0.14810   -0.02138
 32 Cu   -0.06345    0.04710   -0.05264
 33 Cu   -0.11515    0.07033    0.04010
 34 Cu   -0.05532    0.03781   -0.07751
 35 Cu   -0.14782   -0.05640    0.09989
 36 Cu   -0.08568    0.10903    0.08128
 37 Cu   -0.06381    0.01405   -0.08592
 38 Cu   -0.05792    0.05962   -0.06100
 39 Cu   -0.01957    0.00435   -0.09316
 40 Cu   -0.07783   -0.09443    0.19315
 41 Cu   -0.12101    0.00211    0.07264
 42 Cu    0.11986    0.03547    0.06385
 43 Cu    0.07155   -0.15040   -0.00425
 44 Cu    0.03680    0.02960   -0.05888
 45 Cu    0.05345    0.06348    0.11550
 46 Cu    0.01477   -0.06528   -0.01634
 47 Cu    0.06867    0.01767    0.03148
 48 Cu    0.03485   -0.02530   -0.07899
 49 Cu    0.09684    0.02229    0.06563
 50 Cu   -0.02688    0.08366   -0.08019
 51 Cu   -0.08018    0.10090    0.11125
 52 Cu   -0.05067   -0.03962    0.03553
 53 Cu    0.02656   -0.10563   -0.02283
 54 Cl    0.10034    0.02133   -0.93416
 55 Cl    0.06028    0.23734    0.21127
 56 Cl   -0.18781    0.24564    0.03874
 57 Cl    0.26407    0.02723   -0.14047
 58 Cl   -0.05849    0.21151   -0.20030
 59 Cl    0.09937   -0.20287   -0.04074
 60 Cl   -0.12519    0.06970   -0.25888
 61 Cl    0.01853    0.16811    0.24806
 62 Cl    0.10598   -0.08885   -0.07037
 63 Cl    0.13412   -0.20881    0.18518
 64 Cl    0.02418   -0.30104   -0.10769
 65 Cl    0.07152   -0.45355   -0.12247
 66 Cl   -0.03209   -0.42306    0.23833
 67 Cl   -0.29873   -0.06875   -0.18915
 68 Cl   -0.10830    0.18042   -0.16914
 69 Cl    0.25049    0.27576    0.01307
 70 Cl   -0.26112    0.31282   -0.12176
 71 Cl    0.12198    0.21167   -0.11857

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.944197    1.870207    9.865154    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.620631    0.527129   11.810080    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191353    0.587201   11.751542    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.886245    1.820938   13.677912    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.514435    0.566009   15.537593    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.141573    0.553405   15.545791    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.797662    1.907227   17.361076    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.444312    0.603525   19.242789    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.067923    0.599717   19.240678    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.603080    3.125197   11.799550    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.516726    3.193578   15.481831    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.419739    3.259877   19.219882    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.187195    1.782138    9.970907    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.833591    0.582790   11.852752    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.094576    1.880377   13.697822    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.757457    0.527449   15.512771    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.006380    1.873433   17.384619    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.661223    0.609199   19.351437    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.604682    1.864267    9.769479    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.528491    4.483534    9.967756    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.199275    3.145027   11.802630    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.828189    3.136072   11.788259    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.466748    1.842950   13.652454    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.488439    4.478335   13.646427    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.176764    3.174546   15.504779    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.744624    3.183062   15.504346    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.419468    1.908794   17.397173    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.404169    4.489113   17.478878    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.959666    3.299539   19.403569    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.694019    3.224157   19.344852    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.887190    4.456269   10.064076    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.832241    7.035816   10.017101    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.586636    5.754325   11.877187    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.261190    5.788880   11.793580    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.905585    4.460725   13.684186    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.932223    7.097191   13.657814    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.561681    5.756335   15.514510    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.181954    5.788810   15.570929    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.850604    4.472321   17.423665    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.834343    7.126401   17.413642    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.471214    5.803861   19.043232    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.000755    5.735954   19.531671    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.072546    4.435736    9.945417    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.119939    7.085850   10.096741    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.779698    5.775203   11.800103    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.085903    4.464506   13.634685    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.104967    7.101130   13.666087    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.749387    5.787609   15.514049    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.981041    4.484275   17.393377    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.005011    7.138048   17.351200    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.755561    5.772232   19.271684    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.551916    7.044471    9.776649    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.518524    7.111544   13.678309    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.395401    7.139677   17.436383    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.390412    4.343176   21.494335    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.113796    4.352392    4.157353    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.761212    5.517076    4.703461    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.395105    2.017294   21.012157    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.144422    5.228558   23.141615    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.346690   -0.434869    5.017735    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.538846    5.633028    8.419825    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.015495    0.650501   25.655572    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.822326    6.987634   24.348032    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.422382    0.454924    8.230939    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.347892    6.054152    5.275995    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.258629    2.016525   20.891644    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.981484    3.492347   24.136920    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.180583    3.528541    8.275374    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.690258    0.160571    8.162485    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.429250    7.004407   20.883190    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.464047    6.769051   21.046185    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.235238    2.986261    8.193127    ( 0.0000,  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 11:09:35 -4746.354129  -1.87
iter:   2 11:10:32 -4755.103424  -1.56  -1.81
iter:   3 11:11:29 -4744.189710  -1.72  -1.62
iter:   4 11:12:26 -4740.666944  -2.48  -1.99
iter:   5 11:13:22 -4740.121766  -3.60  -2.34
iter:   6 11:14:23 -4740.018448  -3.52  -2.64
iter:   7 11:15:31 -4739.976084c -3.74  -2.79
iter:   8 11:16:28 -4739.973028c -4.20  -3.00
iter:   9 11:17:24 -4739.969461c -3.68  -3.04
iter:  10 11:18:21 -4739.964398c -5.02  -3.28
iter:  11 11:19:19 -4739.961229c -4.76  -3.32
iter:  12 11:20:17 -4739.958687c -4.51  -3.33
iter:  13 11:21:15 -4739.957389c -5.75  -3.61
iter:  14 11:22:13 -4739.956710c -5.74  -3.72
iter:  15 11:23:11 -4739.956380c -5.42  -3.79
iter:  16 11:24:09 -4739.956397c -6.60  -4.03c
iter:  17 11:25:07 -4739.956377c -6.29  -4.11c
iter:  18 11:26:05 -4739.956327c -6.49  -4.11c
iter:  19 11:27:03 -4739.956283c -7.20  -4.41c
iter:  20 11:28:00 -4739.956294c -7.67c -4.48c

Converged after 20 iterations.

Dipole moment: (-23.716810, -29.961450, -0.176992) |e|*Ang

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

Kinetic:       +547.599401
Potential:     -570.873692
External:        +0.000000
XC:            -4715.618884
Entropy (-ST):   -0.568920
Local:           -0.778658
--------------------------
Free energy:   -4740.240754
Extrapolated:  -4739.956294

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.10679    1.96616
  0   359      0.29815    1.79108
  0   360      0.35854    1.64830
  0   361      0.55217    0.80669

  1   358      0.38453    1.56652
  1   359      0.41833    1.44093
  1   360      0.52471    0.94154
  1   361      0.64077    0.43593


Fermi level: 0.51301

No gap

Forces in eV/Ang:
  0 Cu   -0.04633    0.01265   -0.00175
  1 Cu   -0.08183    0.05424   -0.15359
  2 Cu    0.04839   -0.05395    0.14956
  3 Cu   -0.11496    0.13649    0.03661
  4 Cu    0.06312   -0.00749   -0.01819
  5 Cu   -0.00793    0.04709   -0.03238
  6 Cu    0.04206   -0.01903    0.16485
  7 Cu    0.04496    0.04335    0.10702
  8 Cu    0.01376    0.09612   -0.01332
  9 Cu   -0.06459   -0.03958    0.18048
 10 Cu    0.06743   -0.05107    0.20756
 11 Cu    0.07557   -0.03497    0.11002
 12 Cu    0.05597    0.02740    0.09578
 13 Cu   -0.05645   -0.11315   -0.13371
 14 Cu    0.05289   -0.14618   -0.09947
 15 Cu    0.00540    0.10526    0.02415
 16 Cu    0.00946   -0.02993   -0.02837
 17 Cu    0.15036   -0.28643   -0.09493
 18 Cu   -0.09725   -0.20778    0.17161
 19 Cu   -0.07215    0.09274    0.04611
 20 Cu    0.04170   -0.06818    0.02440
 21 Cu   -0.08350   -0.01493    0.01453
 22 Cu    0.05679    0.10860    0.09110
 23 Cu    0.00009   -0.05575    0.08715
 24 Cu   -0.13298    0.04078    0.11738
 25 Cu    0.04838   -0.04842    0.09047
 26 Cu   -0.05596   -0.06810    0.09780
 27 Cu    0.00604    0.05542   -0.03651
 28 Cu    0.00769   -0.29297   -0.04390
 29 Cu    0.02771   -0.00338   -0.13245
 30 Cu    0.04256   -0.09381    0.01626
 31 Cu    0.33177    0.21557   -0.03240
 32 Cu   -0.05793    0.04778   -0.03089
 33 Cu   -0.16137    0.08401    0.02092
 34 Cu   -0.07949    0.05960   -0.11167
 35 Cu   -0.17008   -0.06472    0.11849
 36 Cu   -0.07817    0.14034    0.08166
 37 Cu   -0.07611    0.00221   -0.10412
 38 Cu   -0.07633    0.06563   -0.10519
 39 Cu   -0.01305   -0.00400   -0.10902
 40 Cu   -0.10153   -0.12101    0.18089
 41 Cu   -0.08517    0.14218   -0.15906
 42 Cu    0.09830    0.03243    0.05873
 43 Cu    0.09223   -0.12987   -0.02645
 44 Cu    0.07444    0.05205   -0.07761
 45 Cu    0.04304    0.09594    0.13497
 46 Cu    0.01507   -0.10319   -0.02032
 47 Cu    0.07279    0.00942    0.03784
 48 Cu    0.03081   -0.02957   -0.09746
 49 Cu    0.09803    0.02774    0.04914
 50 Cu   -0.03901    0.11967   -0.08090
 51 Cu   -0.12090    0.07909    0.17120
 52 Cu   -0.05791   -0.06876    0.02223
 53 Cu    0.03011   -0.11992   -0.04330
 54 Cl   -0.10051    0.03268   -0.42863
 55 Cl    0.10427    0.42213    0.33101
 56 Cl   -0.21093    0.28776    0.04727
 57 Cl    0.36570    0.04794   -0.10580
 58 Cl   -0.10037    0.00409   -0.09396
 59 Cl    0.10325   -0.23929   -0.05110
 60 Cl   -0.15143    0.11839   -0.28622
 61 Cl    0.03044    0.18369    0.25160
 62 Cl    0.13105   -0.06551   -0.03681
 63 Cl    0.18262   -0.27863    0.16032
 64 Cl   -0.00524   -0.49016   -0.22220
 65 Cl    0.06154   -0.53740   -0.03426
 66 Cl   -0.03319   -0.25029    0.15344
 67 Cl   -0.37691   -0.08312   -0.19092
 68 Cl   -0.06882    0.17061   -0.18188
 69 Cl    0.35161    0.36942    0.06971
 70 Cl   -0.30645    0.34843   -0.04448
 71 Cl    0.21259    0.24404   -0.13349

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.937957    1.869369    9.869381    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.616991    0.528401   11.808886    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.192096    0.584007   11.752696    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882876    1.822708   13.675939    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.512645    0.564350   15.533094    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.140270    0.551853   15.541590    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.797852    1.904116   17.358255    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.447480    0.604657   19.244629    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.070722    0.597155   19.239648    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.595966    3.127846   11.800381    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.515044    3.192298   15.482974    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.426290    3.258452   19.214229    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.180545    1.784424    9.969395    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.831321    0.581135   11.849131    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.092522    1.878754   13.693210    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.756297    0.528108   15.511369    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.007702    1.869759   17.382209    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.663536    0.601176   19.348900    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.598770    1.864445    9.775604    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.526549    4.485038    9.969563    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.195030    3.144055   11.803650    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.822567    3.136981   11.788193    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.465366    1.841740   13.652764    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.486425    4.477147   13.644164    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.174413    3.173188   15.503682    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.744633    3.180614   15.504204    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.420815    1.903370   17.395959    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.405150    4.488633   17.473080    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.965418    3.294541   19.388783    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.697402    3.218580   19.340228    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.885443    4.456422   10.061817    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.838248    7.042614   10.012765    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.584530    5.755564   11.873235    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.255423    5.788917   11.793648    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.900224    4.461773   13.681080    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.927129    7.096781   13.656509    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.560225    5.758022   15.512986    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.179415    5.787195   15.565492    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.849086    4.472140   17.418001    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.834014    7.124237   17.411618    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.469318    5.797872   19.045596    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.002965    5.736778   19.515795    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.068919    4.439155    9.938705    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.121350    7.086679   10.088879    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.781458    5.776750   11.796450    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.082363    4.465868   13.635596    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.103278    7.098008   13.665149    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.747139    5.785707   15.512317    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.980824    4.482537   17.390542    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.004888    7.134768   17.348565    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.752207    5.771418   19.267986    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.552364    7.042934    9.787301    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.515615    7.108999   13.674502    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.395416    7.139642   17.430908    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.369644    4.330052   21.565769    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.133590    4.353484    4.187462    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.756008    5.515542    4.688005    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.388170    2.022127   21.007946    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.129734    5.219725   23.134843    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.339702   -0.438367    5.004310    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.548931    5.641524    8.415936    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.011352    0.671735   25.678252    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.816222    7.015858   24.362526    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.450691    0.445584    8.231168    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.341972    6.047567    5.311825    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.249962    2.020544   20.890926    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.981044    3.496956   24.146321    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.185603    3.526560    8.278813    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.721844    0.175911    8.155341    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.432038    7.000267   20.880897    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.480817    6.772249   21.045445    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.259273    2.990116    8.185684    ( 0.0000,  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 11:29:33 -4740.555891  -2.57
iter:   2 11:30:30 -4740.499927  -2.90  -2.45
iter:   3 11:31:27 -4740.037162  -3.53  -2.42
iter:   4 11:32:25 -4739.985774  -3.74  -2.92
iter:   5 11:33:23 -4739.972136c -4.26  -3.06
iter:   6 11:34:21 -4739.966985c -4.66  -3.28
iter:   7 11:35:25 -4739.968014c -4.53  -3.38
iter:   8 11:36:23 -4739.966628c -5.45  -3.56
iter:   9 11:37:20 -4739.965338c -5.11  -3.65
iter:  10 11:38:17 -4739.964753c -5.77  -3.69
iter:  11 11:39:15 -4739.964558c -6.45  -3.87
iter:  12 11:40:13 -4739.964460c -6.04  -4.02c
iter:  13 11:41:08 -4739.964439c -6.55  -4.19c
iter:  14 11:42:05 -4739.964403c -7.40c -4.33c

Converged after 14 iterations.

Dipole moment: (-23.839117, -30.500697, -0.222974) |e|*Ang

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

Kinetic:       +544.999509
Potential:     -568.690704
External:        +0.000000
XC:            -4715.192944
Entropy (-ST):   -0.570115
Local:           -0.795205
--------------------------
Free energy:   -4740.249460
Extrapolated:  -4739.964403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.08053    1.96558
  0   359      0.26682    1.79724
  0   360      0.33088    1.64731
  0   361      0.52458    0.80472

  1   358      0.35566    1.56950
  1   359      0.38694    1.45452
  1   360      0.49726    0.93884
  1   361      0.61053    0.44361


Fermi level: 0.48501

No gap

Forces in eV/Ang:
  0 Cu   -0.04233    0.00787   -0.00790
  1 Cu   -0.07656    0.05815   -0.14693
  2 Cu    0.03835   -0.04732    0.14319
  3 Cu   -0.10902    0.12259    0.03653
  4 Cu    0.06462   -0.00678   -0.01002
  5 Cu   -0.00688    0.04697   -0.02340
  6 Cu    0.03960   -0.02368    0.15671
  7 Cu    0.04122    0.03549    0.09642
  8 Cu    0.01406    0.08727   -0.00715
  9 Cu   -0.05325   -0.03717    0.16254
 10 Cu    0.06505   -0.04852    0.19214
 11 Cu    0.07617   -0.02549    0.13407
 12 Cu    0.06336    0.02412    0.08452
 13 Cu   -0.05415   -0.10734   -0.12582
 14 Cu    0.05152   -0.13239   -0.08020
 15 Cu    0.00543    0.09682    0.02643
 16 Cu    0.01028   -0.02484   -0.01803
 17 Cu    0.13823   -0.25669   -0.07628
 18 Cu   -0.08688   -0.19255    0.14102
 19 Cu   -0.06874    0.08364    0.04160
 20 Cu    0.03597   -0.06809    0.01661
 21 Cu   -0.07533   -0.01345    0.00665
 22 Cu    0.05461    0.10600    0.08291
 23 Cu   -0.00244   -0.05450    0.08921
 24 Cu   -0.12506    0.03901    0.11070
 25 Cu    0.03961   -0.04548    0.08768
 26 Cu   -0.05378   -0.06016    0.08813
 27 Cu    0.00407    0.04698   -0.03181
 28 Cu   -0.02707   -0.18981    0.13151
 29 Cu    0.02729   -0.00281   -0.11756
 30 Cu    0.03218   -0.09282    0.01842
 31 Cu    0.30816    0.18874   -0.02788
 32 Cu   -0.06061    0.04768   -0.04115
 33 Cu   -0.14305    0.07795    0.02757
 34 Cu   -0.07033    0.05047   -0.09710
 35 Cu   -0.16114   -0.06062    0.11366
 36 Cu   -0.08132    0.12899    0.08689
 37 Cu   -0.07110    0.00725   -0.09323
 38 Cu   -0.07107    0.06438   -0.09242
 39 Cu   -0.01594   -0.00080   -0.10374
 40 Cu   -0.09624   -0.11153    0.18494
 41 Cu   -0.10823    0.06218   -0.03254
 42 Cu    0.10583    0.03346    0.05918
 43 Cu    0.08269   -0.13849   -0.01871
 44 Cu    0.06024    0.04366   -0.07102
 45 Cu    0.04701    0.08329    0.12931
 46 Cu    0.01452   -0.08824   -0.01761
 47 Cu    0.07196    0.01346    0.03944
 48 Cu    0.03192   -0.02763   -0.08806
 49 Cu    0.09893    0.02269    0.05599
 50 Cu   -0.03126    0.10597   -0.08153
 51 Cu   -0.10088    0.08857    0.14302
 52 Cu   -0.05483   -0.05702    0.02825
 53 Cu    0.02849   -0.11402   -0.03521
 54 Cl    0.01261    0.02273   -0.76397
 55 Cl    0.09363    0.33914    0.27699
 56 Cl   -0.20446    0.27741    0.03260
 57 Cl    0.31627    0.03312   -0.12002
 58 Cl   -0.08848    0.08794   -0.14180
 59 Cl    0.10066   -0.22536   -0.05779
 60 Cl   -0.13827    0.10018   -0.28116
 61 Cl    0.02608    0.14947    0.23277
 62 Cl    0.12102   -0.09330   -0.07398
 63 Cl    0.16299   -0.24768    0.16595
 64 Cl   -0.00007   -0.43877   -0.18988
 65 Cl    0.08480   -0.53114   -0.07369
 66 Cl   -0.02997   -0.31933    0.18884
 67 Cl   -0.34897   -0.07776   -0.19665
 68 Cl   -0.10360    0.17018   -0.17514
 69 Cl    0.31503    0.34541    0.03961
 70 Cl   -0.30275    0.35226   -0.08044
 71 Cl    0.16325    0.22689   -0.13035

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.952048    1.871720    9.860565    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.621699    0.529040   11.809700    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.190856    0.591922   11.758077    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.886760    1.821094   13.682115    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.519422    0.568581   15.543944    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.142967    0.557345   15.550863    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.798051    1.909873   17.369188    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.442980    0.599479   19.239792    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.065488    0.604518   19.241305    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.611655    3.121402   11.800461    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.520540    3.193872   15.483329    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.411061    3.259983   19.229923    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.196785    1.786245    9.972174    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.836333    0.582397   11.853500    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.097620    1.880303   13.705747    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.758974    0.528898   15.515264    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.005365    1.877983   17.389564    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.665059    0.613414   19.348426    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.608310    1.857098    9.765449    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.527707    4.483595    9.969771    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.203407    3.144098   11.801833    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.835058    3.132989   11.790047    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.469694    1.849113   13.653652    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.489208    4.477894   13.653528    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.175262    3.177559   15.508958    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.743344    3.185463   15.507131    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.415922    1.913082   17.399541    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.400354    4.489323   17.484460    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.951544    3.302264   19.427094    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.688527    3.231022   19.347540    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.889150    4.453428   10.066356    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.832949    7.028765   10.021396    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.587432    5.755402   11.879981    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.265265    5.791295   11.797518    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.910251    4.459721   13.687149    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.933201    7.096689   13.662080    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.558036    5.756936   15.519585    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.182413    5.792889   15.574547    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.849044    4.475126   17.429459    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.832942    7.130800   17.410063    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.469661    5.807090   19.048003    ( 0.0000,  0.0000,  0.0000)
  41 Cu     2.993084    5.737223   19.550186    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.082037    4.433311    9.959402    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.120366    7.082288   10.099341    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.778276    5.771538   11.808751    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.093109    4.462798   13.636876    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107460    7.105712   13.667133    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.754381    5.791925   15.516106    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.982114    4.485402   17.394658    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.008114    7.143767   17.359319    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.759272    5.775026   19.271115    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.553863    7.048263    9.773680    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.520342    7.115200   13.685286    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.396774    7.135588   17.443130    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.418290    4.359886   21.374083    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.094420    4.357635    4.105996    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.763608    5.521455    4.721490    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.394917    2.013374   21.018005    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.164006    5.235005   23.155923    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.356179   -0.430740    5.030378    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.529212    5.623550    8.414659    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.022976    0.622494   25.632588    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.834374    6.950398   24.331880    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.384826    0.459029    8.242470    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.357861    6.050091    5.220925    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.272990    1.996595   20.893760    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.981146    3.479426   24.129573    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.162848    3.528914    8.265600    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.648928    0.144832    8.165609    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.437617    7.018391   20.886649    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.432010    6.782072   21.045697    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.208571    2.990315    8.198911    ( 0.0000,  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 11:43:39 -4746.834807  -1.91
iter:   2 11:45:04 -4757.068416  -1.53  -1.82
iter:   3 11:46:02 -4742.761420  -1.79  -1.60
iter:   4 11:46:59 -4740.369609  -2.70  -2.10
iter:   5 11:47:55 -4740.139585  -3.64  -2.47
iter:   6 11:48:53 -4740.037294c -3.60  -2.69
iter:   7 11:49:51 -4740.004687c -3.50  -2.84
iter:   8 11:50:48 -4739.998345c -4.29  -3.04
iter:   9 11:51:45 -4739.989428c -3.68  -3.03
iter:  10 11:52:56 -4739.983744c -5.01  -3.27
iter:  11 11:54:14 -4739.974545c -4.51  -3.32
iter:  12 11:55:12 -4739.974321c -5.02  -3.47
iter:  13 11:56:09 -4739.973641c -5.36  -3.55
iter:  14 11:57:09 -4739.973513c -6.04  -3.71
iter:  15 11:58:06 -4739.973148c -5.79  -3.81
iter:  16 11:59:02 -4739.973215c -6.29  -4.05c
iter:  17 12:00:01 -4739.973276c -6.59  -4.27c
iter:  18 12:00:54 -4739.973185c -6.94  -4.37c
iter:  19 12:01:54 -4739.973161c -6.64  -4.45c
iter:  20 12:02:51 -4739.973164c -8.01c -4.70c

Converged after 20 iterations.

Dipole moment: (-22.862472, -29.384467, -0.108091) |e|*Ang

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

Kinetic:       +550.652683
Potential:     -573.294895
External:        +0.000000
XC:            -4716.268018
Entropy (-ST):   -0.568046
Local:           -0.778911
--------------------------
Free energy:   -4740.257187
Extrapolated:  -4739.973164

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.13926    1.96689
  0   359      0.33950    1.77827
  0   360      0.39239    1.65071
  0   361      0.58539    0.81369

  1   358      0.41885    1.56777
  1   359      0.45845    1.41879
  1   360      0.55835    0.94677
  1   361      0.67826    0.42642


Fermi level: 0.54769

No gap

Forces in eV/Ang:
  0 Cu   -0.04013    0.01632    0.00554
  1 Cu   -0.06948    0.03826   -0.13308
  2 Cu    0.06273   -0.08318    0.11656
  3 Cu   -0.10350    0.14395    0.03181
  4 Cu    0.05070   -0.00877   -0.02155
  5 Cu   -0.00131    0.03679   -0.03337
  6 Cu    0.04097   -0.00756    0.15654
  7 Cu    0.04469    0.04653    0.11556
  8 Cu    0.02126    0.09486   -0.01794
  9 Cu   -0.07938   -0.03231    0.20058
 10 Cu    0.05487   -0.04715    0.22986
 11 Cu    0.06282   -0.03836    0.05066
 12 Cu    0.01641    0.03815    0.10151
 13 Cu   -0.06408   -0.10786   -0.12990
 14 Cu    0.04652   -0.15395   -0.12836
 15 Cu   -0.00079    0.11520    0.02608
 16 Cu    0.00888   -0.03095   -0.04168
 17 Cu    0.15724   -0.28229   -0.13331
 18 Cu   -0.09769   -0.19015    0.19011
 19 Cu   -0.06732    0.07392    0.01789
 20 Cu    0.05455   -0.05131    0.03266
 21 Cu   -0.09716   -0.00746    0.01892
 22 Cu    0.05185    0.08933    0.10191
 23 Cu    0.01109   -0.04351    0.06677
 24 Cu   -0.12725    0.03884    0.12785
 25 Cu    0.06358   -0.04833    0.09590
 26 Cu   -0.04997   -0.06139    0.10933
 27 Cu    0.01847    0.06252   -0.04666
 28 Cu    0.12181   -0.54330   -0.51809
 29 Cu    0.03269   -0.01620   -0.14560
 30 Cu    0.04724   -0.06722    0.00270
 31 Cu    0.31897    0.22119   -0.04359
 32 Cu   -0.04510    0.03743   -0.02566
 33 Cu   -0.17355    0.07259    0.01024
 34 Cu   -0.09131    0.07094   -0.12167
 35 Cu   -0.16280   -0.05645    0.11639
 36 Cu   -0.05697    0.14093    0.07036
 37 Cu   -0.07340   -0.01367   -0.09864
 38 Cu   -0.08216    0.05666   -0.11297
 39 Cu   -0.00778   -0.02814   -0.07385
 40 Cu   -0.10245   -0.11804    0.13776
 41 Cu    0.02586    0.36470   -0.44909
 42 Cu    0.06474    0.03412    0.02977
 43 Cu    0.08447   -0.11352   -0.03085
 44 Cu    0.08939    0.07174   -0.09652
 45 Cu    0.02115    0.10367    0.13532
 46 Cu    0.00797   -0.11236   -0.01710
 47 Cu    0.05761    0.00233    0.04703
 48 Cu    0.02575   -0.02603   -0.08290
 49 Cu    0.08475    0.02037    0.01617
 50 Cu   -0.05185    0.12357   -0.07336
 51 Cu   -0.13478    0.05565    0.20107
 52 Cu   -0.06496   -0.07914    0.00253
 53 Cu    0.02463   -0.11440   -0.05635
 54 Cl   -0.33463    0.09533    0.28199
 55 Cl    0.10763    0.35329    0.28503
 56 Cl   -0.19440    0.24300    0.04193
 57 Cl    0.39572    0.05322   -0.08596
 58 Cl   -0.13953   -0.12769   -0.05295
 59 Cl    0.08264   -0.19187   -0.04049
 60 Cl   -0.17493    0.14792   -0.24200
 61 Cl    0.03951    0.16094    0.23075
 62 Cl    0.15128   -0.01666    0.01208
 63 Cl    0.20906   -0.29600    0.09749
 64 Cl   -0.00474   -0.42175   -0.17744
 65 Cl    0.05400   -0.51106    0.01300
 66 Cl   -0.03078   -0.15846    0.10734
 67 Cl   -0.36205   -0.09784   -0.15129
 68 Cl   -0.04109    0.15481   -0.16993
 69 Cl    0.36437    0.38130    0.06921
 70 Cl   -0.28724    0.27604    0.01907
 71 Cl    0.23094    0.24852   -0.10854

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.944934    1.870533    9.865016    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.619322    0.528717   11.809289    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191482    0.587926   11.755361    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884799    1.821909   13.678997    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.516001    0.566445   15.538466    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.141605    0.554572   15.546181    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.797951    1.906967   17.363668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.445252    0.602094   19.242234    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.068130    0.600801   19.240468    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.603735    3.124655   11.800420    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.517766    3.193077   15.483150    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.418749    3.259210   19.222000    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.188586    1.785326    9.970771    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.833803    0.581760   11.851294    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.095046    1.879521   13.699418    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.757622    0.528499   15.513297    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.006545    1.873831   17.385851    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.664290    0.607236   19.348665    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.603494    1.860807    9.770576    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.527123    4.484324    9.969666    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.199178    3.144076   11.802750    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.828752    3.135004   11.789111    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.467509    1.845391   13.653204    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.487803    4.477517   13.648801    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.174833    3.175352   15.506295    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.743995    3.183015   15.505653    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.418392    1.908179   17.397733    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.402775    4.488975   17.478715    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.958548    3.298365   19.407752    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.693008    3.224740   19.343849    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.887278    4.454939   10.064065    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.835624    7.035757   10.017038    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.585967    5.755483   11.876575    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.260296    5.790095   11.795564    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.905189    4.460757   13.684085    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.930136    7.096735   13.659268    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.559141    5.757484   15.516253    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.180899    5.790014   15.569975    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.849065    4.473618   17.423674    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.833484    7.127487   17.410848    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.469488    5.802437   19.046788    ( 0.0000,  0.0000,  0.0000)
  41 Cu     2.998073    5.736999   19.532823    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.075414    4.436262    9.948953    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.120863    7.084505   10.094059    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.779882    5.774169   11.802541    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.087684    4.464348   13.636230    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.105348    7.101822   13.666131    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.750725    5.788786   15.514193    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.981463    4.483956   17.392580    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.006485    7.139224   17.353890    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.755705    5.773205   19.269535    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.553106    7.045573    9.780556    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.517956    7.112069   13.679841    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.396089    7.137635   17.436960    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.393731    4.344824   21.470856    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.114195    4.355539    4.147125    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.759771    5.518470    4.704585    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.391510    2.017793   21.012927    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.146703    5.227291   23.145280    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.347861   -0.434591    5.017217    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.539167    5.632624    8.415304    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.017108    0.647354   25.655642    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.825210    6.983446   24.347352    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.418078    0.452241    8.236764    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.349839    6.048816    5.266816    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.261364    2.008686   20.892329    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.981095    3.488276   24.138028    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.174336    3.527726    8.272271    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.685740    0.160522    8.160425    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.434800    7.009241   20.883745    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.456650    6.777113   21.045570    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.234168    2.990214    8.192233    ( 0.0000,  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 12:04:30 -4741.222851  -2.32
iter:   2 12:05:28 -4741.158367  -2.56  -2.29
iter:   3 12:06:27 -4740.132987  -3.24  -2.26
iter:   4 12:07:26 -4740.060499  -3.29  -2.82
iter:   5 12:08:24 -4740.024220c -3.83  -2.89
iter:   6 12:09:23 -4740.009431c -4.42  -3.12
iter:   7 12:10:28 -4740.008165c -4.34  -3.27
iter:   8 12:11:26 -4740.007160c -5.06  -3.46
iter:   9 12:12:24 -4740.004905c -4.82  -3.56
iter:  10 12:13:23 -4740.004040c -5.62  -3.62
iter:  11 12:14:21 -4740.003556c -6.22  -3.72
iter:  12 12:15:19 -4740.003389c -5.78  -3.88
iter:  13 12:16:17 -4740.003388c -6.30  -4.09c
iter:  14 12:17:14 -4740.003322c -7.12  -4.22c
iter:  15 12:18:12 -4740.003280c -6.28  -4.29c
iter:  16 12:19:09 -4740.003270c -7.26  -4.61c
iter:  17 12:20:07 -4740.003257c -7.19  -4.68c
iter:  18 12:21:05 -4740.003266c -7.54c -4.81c

Converged after 18 iterations.

Dipole moment: (-23.568210, -30.009193, -0.163330) |e|*Ang

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

Kinetic:       +547.446178
Potential:     -570.689129
External:        +0.000000
XC:            -4715.683493
Entropy (-ST):   -0.568534
Local:           -0.792555
--------------------------
Free energy:   -4740.287532
Extrapolated:  -4740.003266

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.10981    1.96645
  0   359      0.30323    1.78883
  0   360      0.36257    1.64787
  0   361      0.55565    0.80863

  1   358      0.38832    1.56687
  1   359      0.42266    1.43915
  1   360      0.52864    0.94134
  1   361      0.64618    0.43076


Fermi level: 0.51690

No gap

Forces in eV/Ang:
  0 Cu   -0.04201    0.01179    0.00039
  1 Cu   -0.07270    0.04881   -0.13966
  2 Cu    0.04983   -0.06453    0.13035
  3 Cu   -0.10657    0.13412    0.03093
  4 Cu    0.05800   -0.00736   -0.02007
  5 Cu   -0.00453    0.04202   -0.03209
  6 Cu    0.04136   -0.01528    0.15978
  7 Cu    0.04306    0.04220    0.10826
  8 Cu    0.01677    0.09195   -0.01244
  9 Cu   -0.06628   -0.03468    0.18271
 10 Cu    0.05969   -0.04885    0.20515
 11 Cu    0.07224   -0.03027    0.09432
 12 Cu    0.04178    0.03034    0.09321
 13 Cu   -0.05920   -0.10680   -0.12734
 14 Cu    0.04942   -0.14268   -0.10679
 15 Cu    0.00228    0.10644    0.02337
 16 Cu    0.00850   -0.03022   -0.03008
 17 Cu    0.14747   -0.27081   -0.10526
 18 Cu   -0.09287   -0.19116    0.16600
 19 Cu   -0.06903    0.07801    0.03083
 20 Cu    0.04459   -0.06007    0.02616
 21 Cu   -0.08628   -0.01066    0.01334
 22 Cu    0.05285    0.09834    0.08991
 23 Cu    0.00353   -0.04969    0.07563
 24 Cu   -0.12597    0.03823    0.11382
 25 Cu    0.05127   -0.04720    0.08688
 26 Cu   -0.05185   -0.06157    0.10005
 27 Cu    0.00867    0.05413   -0.03369
 28 Cu    0.02879   -0.31718   -0.11426
 29 Cu    0.02682   -0.00669   -0.12898
 30 Cu    0.03934   -0.08022    0.01281
 31 Cu    0.31363    0.20465   -0.03452
 32 Cu   -0.05276    0.04194   -0.03227
 33 Cu   -0.15772    0.07505    0.02018
 34 Cu   -0.08062    0.06032   -0.11227
 35 Cu   -0.16204   -0.05911    0.11284
 36 Cu   -0.06974    0.13546    0.07270
 37 Cu   -0.07173   -0.00277   -0.10127
 38 Cu   -0.07518    0.06011   -0.09558
 39 Cu   -0.01204   -0.01424   -0.08613
 40 Cu   -0.09617   -0.11677    0.16455
 41 Cu   -0.05676    0.17148   -0.19184
 42 Cu    0.08556    0.03253    0.04577
 43 Cu    0.08463   -0.12589   -0.02270
 44 Cu    0.07372    0.05774   -0.08302
 45 Cu    0.03452    0.09335    0.12987
 46 Cu    0.01121   -0.10062   -0.01888
 47 Cu    0.06443    0.00782    0.03876
 48 Cu    0.02924   -0.02685   -0.08423
 49 Cu    0.09100    0.02428    0.03669
 50 Cu   -0.04454    0.11288   -0.07434
 51 Cu   -0.11730    0.07377    0.17176
 52 Cu   -0.05994   -0.06796    0.01337
 53 Cu    0.02754   -0.11423   -0.04473
 54 Cl   -0.13668    0.04780   -0.32284
 55 Cl    0.09567    0.35857    0.28175
 56 Cl   -0.19747    0.25745    0.04403
 57 Cl    0.36024    0.04619   -0.11015
 58 Cl   -0.11228   -0.01705   -0.10123
 59 Cl    0.09477   -0.20947   -0.04310
 60 Cl   -0.15761    0.12303   -0.26056
 61 Cl    0.03277    0.16990    0.24502
 62 Cl    0.13689   -0.04097   -0.01751
 63 Cl    0.19318   -0.27301    0.13524
 64 Cl    0.00372   -0.41372   -0.18285
 65 Cl    0.06365   -0.51263   -0.04305
 66 Cl   -0.03354   -0.24131    0.14060
 67 Cl   -0.34961   -0.08766   -0.17091
 68 Cl   -0.06247    0.16687   -0.17407
 69 Cl    0.33811    0.35594    0.04848
 70 Cl   -0.29072    0.31595   -0.04646
 71 Cl    0.20656    0.24272   -0.11953

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.934409    1.868645    9.863014    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.574379    0.573009   11.800153    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.185502    0.597788   11.831332    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.847651    1.834793   13.693033    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.544589    0.568129   15.544740    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.144360    0.570874   15.544512    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.810705    1.880364   17.394125    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.468881    0.564969   19.221017    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.087563    0.595182   19.216084    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.603521    3.131241   11.805890    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.527307    3.174596   15.502850    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.428864    3.234673   19.227643    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.187846    1.869359    9.957635    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.827219    0.566554   11.803483    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.085888    1.873728   13.737744    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.757783    0.533831   15.512619    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.013987    1.868424   17.401534    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.734265    0.572554   19.279797    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.548039    1.801404    9.798154    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.485832    4.479210    9.984250    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.180401    3.127139   11.797601    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.826590    3.121656   11.789175    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.476807    1.890735   13.655497    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.461759    4.460999   13.700163    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.131464    3.182591   15.519683    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.720757    3.176794   15.528278    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.407258    1.886345   17.382513    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.380900    4.468047   17.447536    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.985473    3.262533   19.410338    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.691616    3.214384   19.318202    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.867232    4.430092   10.052526    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.909007    7.030934    9.979084    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.556781    5.783926   11.831987    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.234068    5.802212   11.843197    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883341    4.458992   13.691112    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.875667    7.091672   13.672986    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.499565    5.762447   15.546010    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.148277    5.812727   15.549011    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.822552    4.491361   17.429305    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.814134    7.139150   17.351319    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.445004    5.774739   19.136136    ( 0.0000,  0.0000,  0.0000)
  41 Cu     2.978419    5.770077   19.468391    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.125773    4.458654    9.976736    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.135987    7.046901    9.994764    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.781408    5.725416   11.848800    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.111638    4.446759   13.670142    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.105176    7.120283   13.662784    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.767269    5.812547   15.510016    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.997771    4.473232   17.385988    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.041175    7.139834   17.402609    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.752419    5.756853   19.209529    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.586055    7.073744    9.889955    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.493096    7.126900   13.702747    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.410102    7.091746   17.428849    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.379382    4.326529   21.421492    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.167042    4.353722    4.176041    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.718464    5.532875    4.731168    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.314333    2.069097   21.006488    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.131358    5.222261   23.113052    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.355647   -0.426737    5.011265    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.557240    5.635946    8.327487    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.014933    0.693597   25.705212    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.846641    7.047480   24.350383    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.473301    0.395421    8.311501    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.361601    5.963136    5.339210    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.263149    1.915389   20.880386    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.962930    3.429435   24.154669    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.058864    3.511259    8.213913    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.758398    0.257367    8.076766    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.471470    7.056479   20.867410    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.430636    6.850695   21.044842    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.332502    3.060041    8.136226    ( 0.0000,  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 12:22:39 -4759.135116  -1.12
iter:   2 12:23:37 -4810.222869  -0.96  -1.57
iter:   3 12:24:35 -4742.917888  -1.68  -1.25
iter:   4 12:25:32 -4740.741424  -2.44  -2.09
iter:   5 12:26:30 -4740.474078  -3.18  -2.27
iter:   6 12:27:27 -4740.282791  -3.12  -2.38
iter:   7 12:28:25 -4740.257692c -3.21  -2.60
iter:   8 12:29:23 -4740.240969c -3.47  -2.75
iter:   9 12:30:20 -4740.234641c -4.21  -2.94
iter:  10 12:31:17 -4740.218687c -3.87  -3.08
iter:  11 12:32:15 -4740.221845c -4.61  -3.25
iter:  12 12:33:12 -4740.215202c -4.57  -3.37
iter:  13 12:34:10 -4740.214770c -5.30  -3.56
iter:  14 12:35:25 -4740.214695c -6.07  -3.73
iter:  15 12:36:27 -4740.214561c -6.45  -3.76
iter:  16 12:37:25 -4740.214751c -5.78  -3.83
iter:  17 12:38:23 -4740.214603c -6.75  -3.87
iter:  18 12:39:24 -4740.214539c -6.72  -4.06c
iter:  19 12:40:46 -4740.214525c -6.28  -4.19c
iter:  20 12:41:55 -4740.214527c -7.50c -4.31c

Converged after 20 iterations.

Dipole moment: (-21.476472, -31.428945, -0.060313) |e|*Ang

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

Kinetic:       +541.509477
Potential:     -566.055262
External:        +0.000000
XC:            -4714.611161
Entropy (-ST):   -0.567509
Local:           -0.773827
--------------------------
Free energy:   -4740.498281
Extrapolated:  -4740.214527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.06178    1.96583
  0   359      0.25246    1.79051
  0   360      0.31971    1.62704
  0   361      0.50094    0.83199

  1   358      0.33605    1.57492
  1   359      0.35905    1.49289
  1   360      0.48735    0.89871
  1   361      0.60463    0.40326


Fermi level: 0.46702

No gap

Forces in eV/Ang:
  0 Cu    0.01526    0.00245   -0.01317
  1 Cu    0.03302   -0.10213    0.02524
  2 Cu    0.07644   -0.28018   -0.22518
  3 Cu    0.04365    0.11823   -0.01350
  4 Cu   -0.06735   -0.01694    0.00529
  5 Cu    0.05364   -0.04563   -0.00054
  6 Cu   -0.00968    0.10526    0.01323
  7 Cu    0.02588    0.10325    0.17826
  8 Cu    0.05224    0.00295    0.08754
  9 Cu   -0.11090    0.02498    0.26840
 10 Cu   -0.03666    0.02202    0.27275
 11 Cu    0.15378    0.10961   -0.08429
 12 Cu   -0.14369   -0.15105   -0.03285
 13 Cu   -0.07431   -0.04031   -0.02460
 14 Cu   -0.00327   -0.14922   -0.27085
 15 Cu   -0.04588    0.12081    0.04206
 16 Cu    0.01505   -0.00410   -0.14320
 17 Cu    0.00715   -0.07220    0.02109
 18 Cu    0.07652    0.06324    0.01487
 19 Cu    0.03912   -0.03710   -0.13147
 20 Cu    0.11239    0.07689    0.05859
 21 Cu   -0.12311    0.02584    0.01161
 22 Cu   -0.00777   -0.11730    0.11935
 23 Cu    0.09239    0.09355   -0.09592
 24 Cu   -0.01859    0.00548    0.12419
 25 Cu    0.13782    0.00551    0.09203
 26 Cu    0.02631    0.02404    0.14702
 27 Cu    0.03921    0.06047    0.00048
 28 Cu    0.03862   -0.07475   -0.14839
 29 Cu   -0.00218   -0.07906   -0.04953
 30 Cu    0.09833    0.13461   -0.06446
 31 Cu   -0.01836    0.07637    0.04199
 32 Cu    0.08266   -0.03515    0.10637
 33 Cu   -0.12135   -0.01465   -0.07396
 34 Cu   -0.10119    0.12682   -0.13644
 35 Cu   -0.02973    0.00900    0.04325
 36 Cu    0.14272    0.08594   -0.06295
 37 Cu   -0.01192   -0.12032   -0.02099
 38 Cu   -0.04605   -0.02104   -0.01843
 39 Cu    0.05234   -0.17281    0.22316
 40 Cu    0.01606   -0.21625   -0.23645
 41 Cu    0.11299   -0.01781   -0.03097
 42 Cu   -0.22871    0.00622   -0.16091
 43 Cu   -0.04963   -0.01548    0.06347
 44 Cu    0.05120    0.27270   -0.24189
 45 Cu   -0.11524    0.15321    0.01440
 46 Cu   -0.03740   -0.13389    0.00302
 47 Cu   -0.08370   -0.06705    0.08086
 48 Cu   -0.01678    0.00326   -0.02035
 49 Cu   -0.04959   -0.02723   -0.24001
 50 Cu   -0.17982    0.10845    0.10344
 51 Cu   -0.06573   -0.06518    0.13529
 52 Cu   -0.04975   -0.12252   -0.10091
 53 Cu   -0.01979    0.01489   -0.11627
 54 Cl   -0.05655    0.21798   -0.41263
 55 Cl   -0.00767   -0.30305   -0.17358
 56 Cl   -0.03357   -0.16463   -0.05679
 57 Cl    0.08229   -0.17581    0.04046
 58 Cl   -0.16492   -0.82744    0.39341
 59 Cl   -0.02936    0.20559    0.01012
 60 Cl   -0.18561    0.27824    0.11734
 61 Cl    0.03010   -0.08549    0.00086
 62 Cl    0.10077    0.18146    0.18094
 63 Cl    0.19676   -0.09890   -0.10355
 64 Cl    0.08432    0.26404    0.25475
 65 Cl    0.14857   -0.17148   -0.08902
 66 Cl    0.06052    0.59693   -0.33567
 67 Cl    0.18261   -0.12279    0.11377
 68 Cl   -0.00766    0.00958    0.09535
 69 Cl    0.14598    0.10043   -0.05739
 70 Cl   -0.12462    0.16679    0.28061
 71 Cl   -0.13231    0.14654    0.14192

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.936771    1.870123    9.855128    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.582519    0.560423   11.796769    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.192827    0.579287   11.805710    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.850937    1.845681   13.691575    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.539887    0.567922   15.543505    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.145827    0.567076   15.542691    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.809960    1.890154   17.400801    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.463455    0.582243   19.236960    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.086115    0.597363   19.228355    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.596037    3.127796   11.825087    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.526038    3.180359   15.521122    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.436852    3.245509   19.229451    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.184828    1.847742    9.959760    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.819560    0.560486   11.806577    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.090779    1.859450   13.710495    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.753835    0.545733   15.514221    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.011620    1.867938   17.389656    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.728021    0.568241   19.284293    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.564153    1.812881    9.799045    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.493768    4.482966    9.965491    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.194477    3.133424   11.804147    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.818830    3.125962   11.788767    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.477423    1.879693   13.666549    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.471105    4.468603   13.689638    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.131700    3.185259   15.527407    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.733107    3.176908   15.530871    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.406351    1.888398   17.399305    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.384389    4.477239   17.453981    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.982808    3.249404   19.399722    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.690303    3.214056   19.317760    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.878630    4.436901   10.053312    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.906539    7.041408    9.986738    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.564711    5.776326   11.841880    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.228279    5.802707   11.830562    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.877810    4.469540   13.674264    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.878005    7.090606   13.678073    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.514055    5.776023   15.537645    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.150814    5.802303   15.546554    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.818919    4.492601   17.426831    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.816837    7.124726   17.377300    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.448161    5.763766   19.130054    ( 0.0000,  0.0000,  0.0000)
  41 Cu     2.986335    5.770843   19.474821    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.107748    4.452424    9.958649    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.132379    7.043387   10.023272    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786986    5.753097   11.816318    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.103990    4.462458   13.668736    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.103877    7.107190   13.661330    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.761819    5.805443   15.517071    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.994970    4.477879   17.384548    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.036826    7.138642   17.385142    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.741957    5.770058   19.225795    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.571648    7.069199    9.885068    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492496    7.116410   13.694537    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.407989    7.099567   17.424533    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.363365    4.350041   21.376042    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.162817    4.363022    4.111702    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.709686    5.528236    4.662003    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.325825    2.061082   21.002291    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.120584    5.158105   23.153037    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.349088   -0.434826    4.961337    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.551914    5.652227    8.341630    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.022681    0.662820   25.785342    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.860314    7.035177   24.414288    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.460100    0.388866    8.299495    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.385904    5.993516    5.277483    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.291834    1.902529   20.873186    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.976344    3.432613   24.208305    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.097560    3.510945    8.226089    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.722869    0.245043    8.090795    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.510060    7.068960   20.867959    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.409970    6.887343   21.065079    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.285407    3.059063    8.150484    ( 0.0000,  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 12:43:46 -4741.240918  -1.97
iter:   2 12:44:43 -4740.587538  -2.93  -2.27
iter:   3 12:45:42 -4740.523614  -3.59  -2.54
iter:   4 12:46:35 -4740.545484c -3.50  -2.61
iter:   5 12:47:28 -4740.444888c -3.41  -2.66
iter:   6 12:48:21 -4740.420417c -3.76  -2.99
iter:   7 12:49:14 -4740.423128c -4.65  -3.20
iter:   8 12:50:07 -4740.415881c -4.29  -3.29
iter:   9 12:51:01 -4740.415071c -5.42  -3.54
iter:  10 12:51:53 -4740.414409c -5.05  -3.63
iter:  11 12:52:47 -4740.414826c -5.89  -3.76
iter:  12 12:53:40 -4740.414319c -6.05  -3.82
iter:  13 12:54:32 -4740.414102c -6.29  -3.97
iter:  14 12:55:26 -4740.413894c -5.91  -4.08c
iter:  15 12:56:22 -4740.413883c -6.86  -4.21c
iter:  16 12:57:20 -4740.413865c -6.49  -4.28c
iter:  17 12:58:14 -4740.413856c -7.29  -4.42c
iter:  18 12:59:07 -4740.413848c -7.77c -4.69c

Converged after 18 iterations.

Dipole moment: (-21.555251, -32.507597, -0.058687) |e|*Ang

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

Kinetic:       +542.330045
Potential:     -566.726189
External:        +0.000000
XC:            -4714.951302
Entropy (-ST):   -0.568343
Local:           -0.782230
--------------------------
Free energy:   -4740.698020
Extrapolated:  -4740.413848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.07844    1.96622
  0   359      0.27638    1.77879
  0   360      0.33359    1.63885
  0   361      0.52174    0.81754

  1   358      0.35153    1.58269
  1   359      0.38354    1.46719
  1   360      0.50211    0.91385
  1   361      0.62139    0.40668


Fermi level: 0.48484

No gap

Forces in eV/Ang:
  0 Cu    0.00811    0.01653    0.03297
  1 Cu    0.03356   -0.04069    0.03970
  2 Cu    0.03262   -0.11081   -0.07931
  3 Cu    0.06107    0.03871   -0.00749
  4 Cu   -0.04863   -0.01877    0.00489
  5 Cu    0.00883   -0.01641   -0.00288
  6 Cu   -0.00746    0.03331   -0.01086
  7 Cu    0.04039    0.05062    0.10377
  8 Cu    0.04020   -0.00454   -0.00307
  9 Cu   -0.07233    0.04221    0.07772
 10 Cu   -0.04737    0.01043    0.10499
 11 Cu    0.07518    0.04515   -0.06545
 12 Cu   -0.08668   -0.06036   -0.01478
 13 Cu   -0.03311   -0.00749   -0.00733
 14 Cu   -0.00304   -0.04143   -0.12650
 15 Cu   -0.00228    0.06307    0.05198
 16 Cu    0.03298   -0.02871   -0.04392
 17 Cu    0.04190   -0.09937   -0.05478
 18 Cu    0.01383   -0.01489    0.01680
 19 Cu    0.02300   -0.01532   -0.05003
 20 Cu    0.03641    0.00721    0.02125
 21 Cu   -0.07572    0.03477    0.01957
 22 Cu   -0.02829   -0.06676    0.05671
 23 Cu    0.05740    0.03740   -0.06992
 24 Cu    0.00876    0.00668    0.06431
 25 Cu    0.06897    0.00077    0.03802
 26 Cu    0.01156    0.02390    0.07032
 27 Cu    0.02672    0.03874   -0.00704
 28 Cu    0.10175   -0.08039   -0.16490
 29 Cu    0.03854   -0.03001   -0.06561
 30 Cu    0.00490    0.07251   -0.04090
 31 Cu   -0.04457    0.04246    0.02532
 32 Cu    0.04355   -0.03663    0.02788
 33 Cu   -0.05361   -0.03309   -0.03590
 34 Cu   -0.04308    0.05105   -0.02534
 35 Cu   -0.02798    0.02351    0.01918
 36 Cu    0.08264    0.03512   -0.02301
 37 Cu   -0.01683   -0.06796   -0.00342
 38 Cu   -0.00449   -0.01694   -0.02236
 39 Cu    0.05806   -0.07731    0.11774
 40 Cu   -0.03485    0.01591    0.05817
 41 Cu    0.10388    0.02080   -0.07843
 42 Cu   -0.09348   -0.01032   -0.07498
 43 Cu   -0.02402    0.04151   -0.09891
 44 Cu   -0.01227    0.09993   -0.09711
 45 Cu   -0.09846    0.05358    0.02948
 46 Cu   -0.04488   -0.06953    0.02006
 47 Cu   -0.05736   -0.03638    0.04962
 48 Cu   -0.02262    0.01228    0.02737
 49 Cu   -0.02156   -0.03174   -0.11824
 50 Cu   -0.08097    0.04286    0.02154
 51 Cu   -0.04342   -0.02498    0.07306
 52 Cu   -0.03021   -0.04686   -0.06541
 53 Cu   -0.03193    0.02835   -0.06227
 54 Cl   -0.03207    0.15497   -0.33522
 55 Cl    0.02941   -0.01207    0.04645
 56 Cl   -0.01882   -0.18778   -0.03239
 57 Cl    0.16095   -0.11146    0.06084
 58 Cl   -0.09669   -0.20961    0.04727
 59 Cl   -0.03516    0.23751    0.03862
 60 Cl   -0.16245    0.17289    0.08397
 61 Cl    0.02556   -0.05346    0.02556
 62 Cl    0.07854    0.13967    0.11712
 63 Cl    0.15331   -0.04723   -0.08905
 64 Cl    0.02910   -0.04323    0.06007
 65 Cl   -0.01672    0.05660   -0.01464
 66 Cl    0.00253    0.02699   -0.03233
 67 Cl   -0.02637   -0.06170    0.07148
 68 Cl    0.03992    0.00028    0.15162
 69 Cl    0.07486    0.05040    0.02733
 70 Cl   -0.09890   -0.11346    0.06460
 71 Cl    0.02788    0.10402    0.12308

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.930995    1.872672    9.838825    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.594734    0.539621   11.796006    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191381    0.555780   11.769514    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.863415    1.850468   13.685672    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.535459    0.563900   15.542097    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.147081    0.562750   15.541324    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.817280    1.900351   17.405474    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.462902    0.594311   19.252133    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.087500    0.603500   19.235825    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.588680    3.121415   11.841172    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.528468    3.182726   15.533544    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.460792    3.252640   19.234909    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.170322    1.817758    9.975744    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.800097    0.547847   11.813873    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.097964    1.841037   13.673377    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.753130    0.560638   15.517520    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.022017    1.863643   17.377948    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.729686    0.548193   19.280245    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.573188    1.820999    9.813380    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.497932    4.484775    9.948930    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.204891    3.133163   11.802110    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.801776    3.133228   11.794064    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.472111    1.862879   13.674499    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.484368    4.475825   13.671914    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.141930    3.187154   15.536496    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.753048    3.173539   15.527816    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.413803    1.893602   17.419096    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.395194    4.485849   17.458993    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.013173    3.225518   19.376584    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.709730    3.213187   19.307936    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.874564    4.451996   10.044260    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.884337    7.047121   10.007044    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.567409    5.761538   11.851961    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.217204    5.795414   11.815086    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.875220    4.475696   13.658019    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.875587    7.086728   13.683517    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.534582    5.787363   15.528862    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.155071    5.784765   15.542156    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.826114    4.491252   17.422724    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.824988    7.106338   17.404114    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.442646    5.756874   19.118236    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.004447    5.779566   19.474855    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.084857    4.449803    9.966933    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.112504    7.039019   10.023971    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.777932    5.788734   11.776055    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.091520    4.474648   13.664737    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.093738    7.091730   13.660386    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.756349    5.793674   15.526138    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.001411    4.479026   17.382079    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.032938    7.136281   17.359683    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.732734    5.788397   19.228212    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.537769    7.068929    9.867418    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.488042    7.102693   13.682783    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.403183    7.106566   17.416388    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.354931    4.395825   21.290346    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.177689    4.352536    4.224704    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.680591    5.531284    4.656856    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.292147    2.031269   21.003601    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.069909    5.145875   23.121328    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.353927   -0.413597    4.986448    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.509582    5.696525    8.352601    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.021296    0.673909   25.780002    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.879234    7.051774   24.409931    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.483884    0.384179    8.264591    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.362706    6.005688    5.352110    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.291437    1.887875   20.875685    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.987802    3.446475   24.179645    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.082749    3.494368    8.239115    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.728168    0.260985    8.115950    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.536734    7.095705   20.873057    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.384267    6.831370   21.080460    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.320266    3.071906    8.203951    ( 0.0000,  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 13:00:34 -4741.985187  -1.85
iter:   2 13:01:22 -4741.465577  -2.52  -2.18
iter:   3 13:02:10 -4740.797384  -3.04  -2.29
iter:   4 13:02:59 -4740.584068  -3.72  -2.46
iter:   5 13:03:47 -4740.542573c -3.28  -2.67
iter:   6 13:04:36 -4740.527907c -4.12  -2.95
iter:   7 13:05:25 -4740.522961c -4.27  -3.03
iter:   8 13:06:14 -4740.529047c -4.27  -3.12
iter:   9 13:07:02 -4740.523255c -4.96  -3.32
iter:  10 13:07:50 -4740.517471c -4.54  -3.41
iter:  11 13:08:38 -4740.516912c -5.65  -3.57
iter:  12 13:09:27 -4740.516510c -5.34  -3.68
iter:  13 13:10:15 -4740.516469c -6.38  -3.96
iter:  14 13:11:04 -4740.516584c -5.69  -4.04c
iter:  15 13:11:52 -4740.516510c -6.55  -4.22c
iter:  16 13:12:40 -4740.516444c -6.76  -4.38c
iter:  17 13:13:29 -4740.516421c -6.82  -4.47c
iter:  18 13:14:17 -4740.516429c -7.47c -4.58c

Converged after 18 iterations.

Dipole moment: (-19.413303, -32.920480, -0.065366) |e|*Ang

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

Kinetic:       +545.654376
Potential:     -569.334067
External:        +0.000000
XC:            -4715.776271
Entropy (-ST):   -0.567237
Local:           -0.776848
--------------------------
Free energy:   -4740.800047
Extrapolated:  -4740.516429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.10361    1.96696
  0   359      0.30553    1.77535
  0   360      0.35732    1.64964
  0   361      0.55339    0.79719

  1   358      0.37302    1.60195
  1   359      0.41436    1.45382
  1   360      0.51792    0.97171
  1   361      0.65811    0.37738


Fermi level: 0.51226

No gap

Forces in eV/Ang:
  0 Cu   -0.02119    0.02160    0.07592
  1 Cu   -0.01656    0.04260    0.02380
  2 Cu   -0.00124    0.06163    0.08978
  3 Cu    0.03475   -0.01926    0.01628
  4 Cu   -0.02282   -0.00971   -0.02452
  5 Cu   -0.03278    0.00665   -0.01149
  6 Cu   -0.02187   -0.04651   -0.05743
  7 Cu    0.05920   -0.01078    0.00782
  8 Cu    0.04897   -0.05540   -0.08712
  9 Cu   -0.02038    0.04795   -0.07208
 10 Cu   -0.03340   -0.00341   -0.05069
 11 Cu    0.01293   -0.01326   -0.05096
 12 Cu    0.03766   -0.05353    0.06552
 13 Cu    0.02054    0.02040   -0.00425
 14 Cu   -0.01332    0.05014    0.04454
 15 Cu    0.02664   -0.00893    0.03203
 16 Cu    0.03402   -0.04024    0.06035
 17 Cu    0.02384   -0.12511    0.03414
 18 Cu   -0.03924   -0.05858    0.03781
 19 Cu   -0.04413   -0.00277   -0.00672
 20 Cu   -0.05478   -0.03281   -0.00842
 21 Cu   -0.01764    0.01278    0.03597
 22 Cu   -0.01778    0.00175    0.00034
 23 Cu   -0.00454   -0.02840   -0.01307
 24 Cu    0.01609   -0.00787   -0.01550
 25 Cu   -0.00891   -0.00375   -0.00954
 26 Cu    0.00971   -0.00386   -0.03058
 27 Cu    0.02510    0.01760   -0.03337
 28 Cu    0.10933   -0.00354   -0.21033
 29 Cu    0.05592   -0.02695   -0.03016
 30 Cu   -0.04697    0.00870   -0.00374
 31 Cu    0.00929    0.08045   -0.09632
 32 Cu   -0.04275    0.00401   -0.04632
 33 Cu   -0.00531   -0.04329    0.00702
 34 Cu    0.00736   -0.02945    0.07672
 35 Cu   -0.02318    0.02982   -0.00890
 36 Cu   -0.00565   -0.01577    0.01104
 37 Cu   -0.01467    0.00853    0.00084
 38 Cu    0.00782   -0.00894   -0.01528
 39 Cu    0.04581    0.01932   -0.01753
 40 Cu   -0.03645    0.07684    0.10009
 41 Cu    0.08912    0.06265   -0.21293
 42 Cu    0.05904    0.02458    0.03992
 43 Cu    0.07156    0.02684   -0.11562
 44 Cu   -0.03891   -0.08843    0.09123
 45 Cu   -0.05138   -0.02773    0.03879
 46 Cu   -0.03231   -0.00631    0.04103
 47 Cu   -0.02833    0.00353   -0.00540
 48 Cu   -0.01968   -0.00342    0.04217
 49 Cu    0.01112   -0.01972    0.00364
 50 Cu   -0.00508   -0.01679   -0.01167
 51 Cu   -0.03742   -0.01388    0.03135
 52 Cu   -0.00997    0.01756    0.00297
 53 Cu   -0.02076    0.04148   -0.00821
 54 Cl    0.02544   -0.05937   -0.13750
 55 Cl    0.01787   -0.10085   -0.03247
 56 Cl   -0.07243    0.01482    0.00550
 57 Cl    0.08465   -0.03901    0.08164
 58 Cl   -0.06209    0.14721   -0.15396
 59 Cl    0.02247    0.03294   -0.00465
 60 Cl    0.01065    0.05098    0.07636
 61 Cl    0.02258   -0.02563    0.08294
 62 Cl    0.06974    0.07695    0.06126
 63 Cl    0.04749   -0.06656    0.04205
 64 Cl    0.04100    0.06063    0.11788
 65 Cl    0.08546    0.10829    0.04519
 66 Cl   -0.02101   -0.32514    0.19635
 67 Cl   -0.04487    0.02196   -0.01999
 68 Cl    0.02975    0.07758    0.01861
 69 Cl    0.03703   -0.00565    0.06714
 70 Cl   -0.19444    0.11701   -0.04759
 71 Cl   -0.10376    0.05924   -0.14711

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.927655    1.877058    9.850211    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.587655    0.547042   11.803194    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.196785    0.546678   11.780068    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.864700    1.858237   13.690375    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.532790    0.561641   15.540414    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.146124    0.563720   15.538601    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.815428    1.893404   17.405911    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.473920    0.590749   19.265445    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.100605    0.598325   19.231381    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.576757    3.133122   11.849261    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.520429    3.181375   15.548433    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.471617    3.247886   19.231337    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.166203    1.825278    9.970942    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.794950    0.544875   11.803325    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.092761    1.839633   13.669775    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.753028    0.567484   15.524431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.027985    1.854518   17.379777    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.746803    0.526326   19.263924    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.563705    1.807830    9.826748    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.491056    4.482059    9.940424    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.202993    3.131124   11.805948    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.791321    3.136755   11.796657    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.470053    1.863327   13.683778    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.484880    4.476433   13.675073    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.133253    3.189453   15.544418    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.754221    3.173316   15.537763    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.412390    1.890650   17.421427    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.394837    4.488397   17.447149    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.035306    3.213382   19.339267    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.715959    3.203009   19.294010    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.868784    4.457166   10.042380    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.898886    7.059463    9.992355    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.562158    5.764211   11.842909    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.205350    5.790659   11.820690    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.864323    4.481253   13.662254    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.860187    7.092304   13.687599    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.532049    5.791212   15.531324    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.144281    5.781767   15.538166    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.818768    4.493307   17.421690    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.829895    7.098727   17.408679    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.432895    5.755135   19.145785    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.020116    5.796109   19.441515    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.084821    4.457284    9.955379    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.120523    7.031423    9.992914    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.776761    5.782312   11.777320    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.079202    4.476613   13.679215    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.086640    7.086247   13.665450    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.748219    5.795072   15.531495    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.999360    4.480671   17.389484    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.036731    7.130316   17.354533    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.719007    5.787319   19.221685    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.539984    7.067430    9.907620    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.477810    7.101778   13.680610    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.400667    7.106981   17.406441    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.339856    4.402134   21.234566    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.194966    4.350496    4.185811    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.657859    5.528642    4.616836    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.268335    2.031827   21.004763    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.056739    5.102904   23.139799    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.346884   -0.406914    4.945804    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.515947    5.720830    8.351518    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.028559    0.668195   25.850825    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.899269    7.070220   24.459217    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.502678    0.359420    8.278974    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.394613    5.999003    5.343784    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.312217    1.887886   20.862863    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.985705    3.412747   24.225897    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.080588    3.488050    8.240218    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.740380    0.281120    8.113091    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.570695    7.103785   20.869932    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.351313    6.874131   21.086934    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.308851    3.099291    8.191532    ( 0.0000,  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 13:15:34 -4742.964869  -2.10
iter:   2 13:16:22 -4743.618857  -2.15  -2.08
iter:   3 13:17:11 -4740.699235  -2.84  -2.09
iter:   4 13:18:00 -4740.632855  -3.78  -2.66
iter:   5 13:18:48 -4740.615307c -3.83  -2.81
iter:   6 13:19:37 -4740.596372c -4.08  -2.97
iter:   7 13:20:26 -4740.595001c -4.45  -3.19
iter:   8 13:21:16 -4740.597071c -4.79  -3.35
iter:   9 13:22:05 -4740.593693c -5.49  -3.41
iter:  10 13:22:54 -4740.591778c -5.01  -3.62
iter:  11 13:23:35 -4740.591195c -5.68  -3.63
iter:  12 13:24:24 -4740.591274c -5.85  -3.84
iter:  13 13:25:13 -4740.591192c -6.50  -4.03c
iter:  14 13:26:03 -4740.591128c -6.62  -4.19c
iter:  15 13:26:52 -4740.591089c -6.87  -4.29c
iter:  16 13:27:43 -4740.591095c -7.48c -4.55c

Converged after 16 iterations.

Dipole moment: (-18.363349, -33.197768, -0.044827) |e|*Ang

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

Kinetic:       +545.048673
Potential:     -568.895969
External:        +0.000000
XC:            -4715.681049
Entropy (-ST):   -0.567157
Local:           -0.779171
--------------------------
Free energy:   -4740.874673
Extrapolated:  -4740.591095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.10728    1.96684
  0   359      0.31100    1.77103
  0   360      0.35885    1.65478
  0   361      0.55644    0.79848

  1   358      0.37138    1.61752
  1   359      0.41830    1.45132
  1   360      0.52659    0.94499
  1   361      0.66045    0.38039


Fermi level: 0.51558

No gap

Forces in eV/Ang:
  0 Cu   -0.02660    0.01082    0.08754
  1 Cu   -0.00876    0.04329    0.02168
  2 Cu   -0.01100    0.07499    0.06567
  3 Cu    0.00385   -0.03759    0.00344
  4 Cu   -0.02193   -0.00125   -0.04136
  5 Cu   -0.03549   -0.00312    0.00255
  6 Cu   -0.01506   -0.04910   -0.07278
  7 Cu    0.05841   -0.00229   -0.02490
  8 Cu    0.04157   -0.04939   -0.10050
  9 Cu   -0.00242    0.02840   -0.10430
 10 Cu   -0.01864   -0.00130   -0.10763
 11 Cu    0.01181    0.00005   -0.04397
 12 Cu    0.00942   -0.00125    0.03341
 13 Cu    0.02971    0.02232    0.03227
 14 Cu   -0.01041    0.07438    0.07529
 15 Cu    0.02103   -0.03978    0.01843
 16 Cu    0.02762   -0.02475    0.07895
 17 Cu    0.00430   -0.02799    0.02862
 18 Cu   -0.01806   -0.00987    0.02300
 19 Cu   -0.02236   -0.01123    0.01580
 20 Cu   -0.08018   -0.02024   -0.01207
 21 Cu    0.01215   -0.00284    0.01000
 22 Cu   -0.00644   -0.00010   -0.02466
 23 Cu   -0.04752   -0.04007    0.00071
 24 Cu    0.04044   -0.01578   -0.04200
 25 Cu   -0.03648   -0.00638   -0.02647
 26 Cu    0.02748   -0.01470   -0.07230
 27 Cu    0.02465    0.00767   -0.03013
 28 Cu    0.09239    0.04168   -0.14268
 29 Cu    0.06786   -0.00917   -0.00437
 30 Cu   -0.02985   -0.01465    0.00021
 31 Cu   -0.04139    0.03384    0.00546
 32 Cu   -0.05440    0.02229   -0.01906
 33 Cu    0.01043   -0.02994    0.00881
 34 Cu    0.01726   -0.04718    0.07596
 35 Cu    0.00101    0.01510   -0.03567
 36 Cu   -0.02505   -0.03169    0.01306
 37 Cu    0.00640    0.02880    0.00024
 38 Cu   -0.00003   -0.00277   -0.00090
 39 Cu    0.02118    0.02872   -0.03523
 40 Cu    0.00170    0.04664    0.06414
 41 Cu    0.05521    0.00121   -0.17949
 42 Cu    0.02252   -0.02348    0.07416
 43 Cu    0.02095    0.03366    0.01077
 44 Cu   -0.01629   -0.07535    0.07185
 45 Cu   -0.00624   -0.03653   -0.00084
 46 Cu   -0.01416    0.01835    0.03245
 47 Cu   -0.01884    0.00244   -0.02279
 48 Cu    0.00032   -0.00270    0.04220
 49 Cu    0.00447   -0.02330    0.02661
 50 Cu    0.03913   -0.04875   -0.02451
 51 Cu   -0.02260   -0.01082   -0.01196
 52 Cu    0.00045    0.02223    0.01425
 53 Cu   -0.00229    0.05369    0.02204
 54 Cl    0.00377   -0.01507   -0.16033
 55 Cl    0.03111    0.08880    0.11484
 56 Cl   -0.07875    0.08580    0.02649
 57 Cl    0.06734   -0.04727    0.10792
 58 Cl   -0.05404    0.10211   -0.12215
 59 Cl    0.05243   -0.03933   -0.00538
 60 Cl    0.02559   -0.00895    0.02061
 61 Cl    0.01522   -0.00444    0.08572
 62 Cl    0.05503    0.04236    0.01184
 63 Cl    0.02264    0.02925   -0.02097
 64 Cl   -0.00389   -0.14056   -0.00788
 65 Cl    0.03837    0.25509    0.04312
 66 Cl   -0.01383   -0.24346    0.13563
 67 Cl   -0.09517    0.06377   -0.00776
 68 Cl    0.02841    0.07580   -0.03136
 69 Cl   -0.03664   -0.04791    0.11144
 70 Cl   -0.11378   -0.06221    0.02830
 71 Cl   -0.02329   -0.02079   -0.08253

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.915688    1.880418    9.858496    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.578989    0.555080   11.812001    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.195340    0.542951   11.791190    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.867230    1.859506   13.693217    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.528086    0.558547   15.532198    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.142804    0.563142   15.536575    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.816071    1.882787   17.394266    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.494082    0.582612   19.275396    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.121101    0.591893   19.220384    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.567606    3.143076   11.847115    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.514184    3.178479   15.548050    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.495624    3.241779   19.230823    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.155924    1.826886    9.976759    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.786727    0.539955   11.798977    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.086824    1.843015   13.671002    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.755315    0.570283   15.530979    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.041968    1.844469   17.387885    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.767116    0.498131   19.253176    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.549135    1.798673    9.846578    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.477506    4.476758    9.928104    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.189420    3.126531   11.802329    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.777457    3.137249   11.803206    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.465399    1.862234   13.687415    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.478495    4.472744   13.675950    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.132713    3.189002   15.546360    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.753670    3.171276   15.540870    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.419665    1.885047   17.413470    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.400835    4.488210   17.428504    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.081351    3.202259   19.288004    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.739389    3.188715   19.281640    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.854617    4.463990   10.033249    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.900349    7.070620    9.983724    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.546656    5.769269   11.833300    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.190637    5.780159   11.825481    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.855961    4.479430   13.672003    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.842521    7.096655   13.686266    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.526813    5.789377   15.532531    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.134852    5.780038   15.531301    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.813652    4.495107   17.419292    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.836327    7.093262   17.406212    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.424477    5.753590   19.176488    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.043587    5.816973   19.388952    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.082383    4.459368    9.968557    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.120723    7.025408    9.957142    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.768331    5.774619   11.783052    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.067692    4.473743   13.688097    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.074781    7.082863   13.672341    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.738801    5.794731   15.531700    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.003713    4.479714   17.397341    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.042488    7.121173   17.347685    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.710065    5.779289   19.205157    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.529146    7.067127    9.939057    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.464802    7.101293   13.679308    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.398291    7.109674   17.394278    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.323175    4.417632   21.148566    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.230429    4.345098    4.231149    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.612554    5.534172    4.586050    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.227318    2.023333   21.014384    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.013868    5.059710   23.131605    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.350982   -0.391353    4.924903    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.517568    5.756079    8.347490    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.032730    0.681518   25.924915    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.929536    7.110749   24.507353    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.539104    0.337841    8.277095    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.402737    5.981763    5.404494    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.342547    1.901322   20.852460    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.982242    3.375317   24.255377    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.047015    3.485976    8.236069    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.776560    0.333987    8.102833    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.599323    7.113260   20.871366    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.302849    6.888636   21.109708    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.331753    3.126907    8.184246    ( 0.0000,  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 13:29:01 -4742.102475  -1.99
iter:   2 13:29:50 -4741.959734  -2.45  -2.19
iter:   3 13:30:39 -4740.813444  -3.09  -2.24
iter:   4 13:31:27 -4740.705927  -3.58  -2.59
iter:   5 13:32:15 -4740.687241c -3.81  -2.85
iter:   6 13:33:04 -4740.680184c -4.64  -3.04
iter:   7 13:33:53 -4740.682090c -4.02  -3.12
iter:   8 13:34:41 -4740.680703c -5.01  -3.32
iter:   9 13:35:31 -4740.676212c -4.73  -3.38
iter:  10 13:36:20 -4740.674620c -5.33  -3.49
iter:  11 13:37:09 -4740.674318c -5.16  -3.57
iter:  12 13:37:58 -4740.673964c -6.44  -3.86
iter:  13 13:38:49 -4740.673729c -5.74  -3.95
iter:  14 13:39:38 -4740.673758c -6.33  -4.08c
iter:  15 13:40:26 -4740.673807c -6.85  -4.26c
iter:  16 13:41:14 -4740.673762c -6.44  -4.25c
iter:  17 13:42:02 -4740.673696c -7.00  -4.19c
iter:  18 13:42:50 -4740.673706c -7.42c -4.56c

Converged after 18 iterations.

Dipole moment: (-15.759359, -32.199891, -0.017037) |e|*Ang

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

Kinetic:       +544.192003
Potential:     -568.236762
External:        +0.000000
XC:            -4715.577627
Entropy (-ST):   -0.566328
Local:           -0.768157
--------------------------
Free energy:   -4740.956870
Extrapolated:  -4740.673706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.10051    1.96632
  0   359      0.30396    1.76836
  0   360      0.34992    1.65643
  0   361      0.54629    0.80712

  1   358      0.35661    1.63698
  1   359      0.40678    1.46384
  1   360      0.52369    0.91785
  1   361      0.65464    0.37262


Fermi level: 0.50722

No gap

Forces in eV/Ang:
  0 Cu   -0.02828   -0.01570    0.06252
  1 Cu   -0.01405    0.01876    0.00672
  2 Cu   -0.01548    0.03778    0.01483
  3 Cu   -0.03830   -0.02979   -0.01380
  4 Cu   -0.01925    0.00754   -0.04451
  5 Cu   -0.01884   -0.02112    0.00593
  6 Cu    0.00185   -0.02128   -0.05188
  7 Cu    0.03545    0.03262   -0.03093
  8 Cu    0.03563   -0.04602   -0.07083
  9 Cu    0.00737    0.00861   -0.06182
 10 Cu    0.00029   -0.00112   -0.08950
 11 Cu    0.01422   -0.01194   -0.01465
 12 Cu   -0.01321    0.03490   -0.03083
 13 Cu    0.03343    0.02649    0.05358
 14 Cu   -0.00618    0.06788    0.06229
 15 Cu    0.00593   -0.05608   -0.00682
 16 Cu    0.01295    0.00169    0.05621
 17 Cu   -0.01438    0.04462    0.07941
 18 Cu    0.01003    0.03624    0.00795
 19 Cu    0.00478   -0.01810    0.02498
 20 Cu   -0.06475    0.01073   -0.00141
 21 Cu    0.01460   -0.01658   -0.01808
 22 Cu    0.00884   -0.00793   -0.02846
 23 Cu   -0.06394   -0.03588    0.01035
 24 Cu    0.02697   -0.01967   -0.04550
 25 Cu   -0.02370   -0.01164   -0.01816
 26 Cu    0.04853   -0.03661   -0.08003
 27 Cu    0.03177    0.00408   -0.03741
 28 Cu    0.03500    0.06804   -0.07442
 29 Cu    0.06535    0.00208    0.01969
 30 Cu   -0.01013   -0.01540    0.01615
 31 Cu   -0.04130    0.02385    0.05361
 32 Cu   -0.02542    0.01502    0.03443
 33 Cu    0.00241   -0.00076    0.00098
 34 Cu   -0.00288   -0.03142    0.02188
 35 Cu    0.01868   -0.01306   -0.04445
 36 Cu   -0.03334   -0.03134    0.00368
 37 Cu    0.01360    0.03962    0.00530
 38 Cu   -0.00580   -0.01061   -0.01896
 39 Cu   -0.02629    0.03155   -0.04328
 40 Cu    0.04572    0.01598    0.02532
 41 Cu    0.02366   -0.05352   -0.13527
 42 Cu   -0.02935   -0.04109    0.03511
 43 Cu   -0.06974    0.04283    0.11360
 44 Cu   -0.00200   -0.02866    0.02315
 45 Cu    0.02431   -0.01722   -0.03746
 46 Cu    0.01072    0.02485    0.01832
 47 Cu    0.00599   -0.00484   -0.02829
 48 Cu    0.02485   -0.02275    0.01035
 49 Cu    0.00245   -0.02474    0.04937
 50 Cu    0.06507   -0.03184    0.01682
 51 Cu    0.00860   -0.01651   -0.03387
 52 Cu    0.00999    0.00620    0.01191
 53 Cu    0.02920    0.04479    0.03773
 54 Cl   -0.01878   -0.00319   -0.15080
 55 Cl    0.01993    0.06505    0.08714
 56 Cl   -0.05221    0.07019    0.02682
 57 Cl    0.03038   -0.05754    0.08433
 58 Cl   -0.03871   -0.07656    0.01884
 59 Cl    0.04341   -0.02332   -0.00394
 60 Cl    0.03549   -0.05774   -0.02126
 61 Cl    0.01302   -0.00303    0.08359
 62 Cl    0.02915    0.03557    0.00512
 63 Cl    0.01187    0.07938   -0.00687
 64 Cl   -0.00676   -0.08872   -0.00174
 65 Cl    0.01236    0.32680    0.01316
 66 Cl   -0.00495   -0.05451    0.02194
 67 Cl   -0.03041    0.10827   -0.00811
 68 Cl    0.03132    0.03941   -0.06062
 69 Cl   -0.07012   -0.08817    0.08871
 70 Cl   -0.06895   -0.11825    0.03250
 71 Cl   -0.04360   -0.06443   -0.02958

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.903247    1.883910    9.867109    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.569980    0.563437   11.821156    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.193838    0.539076   11.802753    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.869859    1.860826   13.696171    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.523196    0.555331   15.523655    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.139352    0.562542   15.534469    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.816739    1.871749   17.382160    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.515043    0.574152   19.285742    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.142409    0.585205   19.208951    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.558091    3.153425   11.844885    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.507693    3.175469   15.547651    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.520583    3.235430   19.230289    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.145238    1.828557    9.982807    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.778178    0.534841   11.794458    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.080652    1.846530   13.672277    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.757693    0.573193   15.537786    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.056505    1.834022   17.396314    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.788234    0.468819   19.242002    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.533989    1.789154    9.867194    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.463420    4.471247    9.915295    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.175309    3.121756   11.798567    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.763044    3.137763   11.810014    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.460560    1.861096   13.691195    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.471857    4.468910   13.676861    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.132151    3.188532   15.548379    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.753097    3.169154   15.544100    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.427228    1.879221   17.405198    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.407071    4.488016   17.409120    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.129220    3.190696   19.234710    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.763748    3.173855   19.268780    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.839887    4.471084   10.023755    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.901869    7.082220    9.974751    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.530540    5.774528   11.823310    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.175340    5.769242   11.830461    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.847267    4.477534   13.682139    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.824156    7.101178   13.684880    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.521370    5.787468   15.533785    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.125049    5.778241   15.524165    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.808333    4.496978   17.416798    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.843014    7.087580   17.403647    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.415726    5.751984   19.208407    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.067988    5.838662   19.334306    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.079847    4.461534    9.982257    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.120931    7.019155    9.919952    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.759568    5.766622   11.789010    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.055727    4.470760   13.697330    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.062453    7.079344   13.679505    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.729010    5.794377   15.531914    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.008239    4.478718   17.405510    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.048473    7.111667   17.340566    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.700768    5.770941   19.187974    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.517878    7.066812    9.971739    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.451278    7.100789   13.677955    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.395821    7.112474   17.381633    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.305833    4.433744   21.059160    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.267297    4.339487    4.278284    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.565454    5.539921    4.554044    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.184676    2.014503   21.024387    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.969299    5.014806   23.123085    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.355243   -0.375176    4.903173    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.519253    5.792724    8.343303    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.037066    0.695368   26.001941    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.961003    7.152883   24.557396    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.576974    0.315407    8.275142    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.411183    5.963841    5.467609    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.374079    1.915291   20.841644    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.978641    3.336405   24.286025    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.012112    3.483819    8.231755    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.814173    0.388948    8.092169    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.629085    7.123111   20.872857    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.252466    6.903714   21.133385    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.355563    3.155618    8.176672    ( 0.0000,  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 13:44:08 -4742.288909  -1.95
iter:   2 13:44:57 -4742.091239  -2.41  -2.16
iter:   3 13:45:46 -4740.855782  -3.05  -2.23
iter:   4 13:46:34 -4740.729022  -3.54  -2.56
iter:   5 13:47:23 -4740.707589c -3.76  -2.84
iter:   6 13:48:11 -4740.700484c -4.58  -3.03
iter:   7 13:49:00 -4740.702863c -3.96  -3.09
iter:   8 13:49:48 -4740.701475c -4.98  -3.30
iter:   9 13:50:36 -4740.696049c -4.69  -3.36
iter:  10 13:51:24 -4740.694015c -5.11  -3.47
iter:  11 13:52:13 -4740.693892c -5.24  -3.58
iter:  12 13:53:02 -4740.693510c -6.39  -3.83
iter:  13 13:53:50 -4740.693235c -5.60  -3.92
iter:  14 13:54:39 -4740.693221c -6.67  -4.09c
iter:  15 13:55:28 -4740.693310c -6.47  -4.21c
iter:  16 13:56:16 -4740.693272c -7.16  -4.22c
iter:  17 13:57:05 -4740.693184c -6.44  -4.27c
iter:  18 13:57:53 -4740.693188c -7.77c -4.55c

Converged after 18 iterations.

Dipole moment: (-13.344559, -30.353345, 0.006086) |e|*Ang

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

Kinetic:       +544.156028
Potential:     -568.257029
External:        +0.000000
XC:            -4715.555461
Entropy (-ST):   -0.565581
Local:           -0.753937
--------------------------
Free energy:   -4740.975979
Extrapolated:  -4740.693188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.09545    1.96541
  0   359      0.29718    1.76631
  0   360      0.34213    1.65647
  0   361      0.53613    0.81860

  1   358      0.34315    1.65355
  1   359      0.39561    1.47704
  1   360      0.52217    0.88683
  1   361      0.64796    0.36928


Fermi level: 0.49944

No gap

Forces in eV/Ang:
  0 Cu   -0.02905   -0.04272    0.03745
  1 Cu   -0.02025   -0.00212   -0.00775
  2 Cu   -0.02462    0.00680   -0.02803
  3 Cu   -0.08140   -0.02150   -0.02951
  4 Cu   -0.01627    0.01665   -0.04528
  5 Cu   -0.00183   -0.03906    0.00999
  6 Cu    0.01906    0.00942   -0.02565
  7 Cu    0.01329    0.07394   -0.03479
  8 Cu    0.02562   -0.04279   -0.04008
  9 Cu    0.01920   -0.01320   -0.01552
 10 Cu    0.02034   -0.00267   -0.06934
 11 Cu    0.01256   -0.02597    0.00966
 12 Cu   -0.03878    0.07816   -0.08973
 13 Cu    0.04052    0.03254    0.07699
 14 Cu   -0.00221    0.06192    0.05028
 15 Cu   -0.00763   -0.07281   -0.03278
 16 Cu    0.00057    0.02664    0.03127
 17 Cu   -0.03697    0.11972    0.14050
 18 Cu    0.03763    0.08477    0.00433
 19 Cu    0.02949   -0.02813    0.03799
 20 Cu   -0.04770    0.04202    0.01264
 21 Cu    0.01704   -0.03170   -0.04586
 22 Cu    0.02544   -0.01517   -0.03106
 23 Cu   -0.08202   -0.03141    0.02257
 24 Cu    0.01379   -0.02345   -0.04692
 25 Cu   -0.01194   -0.01657   -0.01017
 26 Cu    0.07770   -0.06722   -0.10299
 27 Cu    0.04167    0.00738   -0.05371
 28 Cu   -0.04430    0.09553    0.02155
 29 Cu    0.06475    0.01794    0.04842
 30 Cu    0.00997   -0.01536    0.03317
 31 Cu   -0.03815    0.01748    0.10077
 32 Cu    0.00567    0.01062    0.08843
 33 Cu   -0.00749    0.02548   -0.00550
 34 Cu   -0.02168   -0.01996   -0.03366
 35 Cu    0.03910   -0.04145   -0.05212
 36 Cu   -0.04052   -0.03129   -0.00448
 37 Cu    0.02358    0.05051    0.01419
 38 Cu   -0.00837   -0.02348   -0.04382
 39 Cu   -0.07727    0.04122   -0.07053
 40 Cu    0.08351   -0.02186   -0.00697
 41 Cu   -0.01157   -0.11728   -0.07191
 42 Cu   -0.08856   -0.06374   -0.00666
 43 Cu   -0.16389    0.06294    0.20996
 44 Cu    0.00872    0.01294   -0.01759
 45 Cu    0.05594    0.00081   -0.07378
 46 Cu    0.03541    0.03179    0.00324
 47 Cu    0.03105   -0.01078   -0.03526
 48 Cu    0.05041   -0.04367   -0.02565
 49 Cu   -0.00191   -0.02477    0.07483
 50 Cu    0.09520   -0.01284    0.06280
 51 Cu    0.04190   -0.02168   -0.05459
 52 Cu    0.02000   -0.01026    0.01038
 53 Cu    0.06760    0.04049    0.04682
 54 Cl   -0.03056    0.00571   -0.13810
 55 Cl    0.00808    0.02385    0.05980
 56 Cl   -0.03554    0.06434    0.02531
 57 Cl   -0.00104   -0.06288    0.06285
 58 Cl   -0.02605   -0.25971    0.15784
 59 Cl    0.04070   -0.02264   -0.00601
 60 Cl    0.05485   -0.11665   -0.06489
 61 Cl    0.01519   -0.03047    0.04495
 62 Cl    0.01202    0.03230   -0.00023
 63 Cl   -0.00464    0.12324    0.02213
 64 Cl   -0.01195   -0.04306    0.01724
 65 Cl   -0.02310    0.40213   -0.02247
 66 Cl   -0.00876    0.16334   -0.12376
 67 Cl    0.02281    0.15620    0.00511
 68 Cl    0.03271   -0.01200   -0.08180
 69 Cl   -0.10777   -0.13755    0.05889
 70 Cl    0.00269   -0.18351    0.02771
 71 Cl   -0.06005   -0.11161    0.04635

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.898177    1.880814    9.872434    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.569194    0.562974   11.822443    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.190534    0.543201   11.801528    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.865976    1.856737   13.692729    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.518846    0.556013   15.517193    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.137025    0.558378   15.534373    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.817130    1.871734   17.373717    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.518594    0.577749   19.286554    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.146952    0.583476   19.210330    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.559042    3.153035   11.839440    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.508102    3.175895   15.536630    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.525002    3.231140   19.233972    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.141889    1.826358    9.983379    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.781871    0.538621   11.804416    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.080092    1.854376   13.676409    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.758525    0.565917   15.535843    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.059153    1.834991   17.400311    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.782967    0.473294   19.258066    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.536802    1.796384    9.869348    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.463929    4.469758    9.917046    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.168110    3.123979   11.798620    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.762203    3.135515   11.809137    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.460812    1.857919   13.687168    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.465093    4.464923   13.674905    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.136524    3.185497   15.542081    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.752970    3.167447   15.540602    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.435848    1.872495   17.393630    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.413777    4.490498   17.402206    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.132498    3.198934   19.223040    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.774964    3.174011   19.272292    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.837799    4.471997   10.027440    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.894073    7.087751    9.982090    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.528511    5.774133   11.831135    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.174836    5.768274   11.827606    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.846614    4.473668   13.681877    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.828115    7.098410   13.678400    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.519891    5.783248   15.531848    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.127723    5.782046   15.525367    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.809314    4.493596   17.409812    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.839300    7.092082   17.396443    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.421720    5.754538   19.209569    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.072120    5.834822   19.322875    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.071300    4.456128    9.984999    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.107927    7.027054    9.934757    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.756808    5.766225   11.789688    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.056844    4.470114   13.690081    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.062744    7.080445   13.681206    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.729667    5.791810   15.527754    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.011854    4.473972   17.403344    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.047011    7.108767   17.344295    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.709389    5.769601   19.192668    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.515700    7.063609    9.961934    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.453388    7.099558   13.677318    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.399756    7.119777   17.384205    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.298725    4.434348   21.046137    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.275476    4.340794    4.290252    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.556323    5.543022    4.539542    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.183604    2.006308   21.029867    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.958929    4.998952   23.130928    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.356316   -0.373844    4.895971    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.529834    5.787468    8.343757    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.039879    0.695319   26.019435    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.964777    7.157389   24.570796    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.576529    0.322558    8.275815    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.407860    5.967014    5.476161    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.377501    1.955356   20.838143    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.978953    3.331890   24.292220    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.017478    3.502338    8.236010    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.820045    0.393174    8.092148    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.626730    7.108504   20.876875    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.243268    6.891348   21.134370    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.349826    3.147031    8.177285    ( 0.0000,  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 13:59:10 -4741.192750  -2.72
iter:   2 13:59:59 -4741.195172  -2.95  -2.47
iter:   3 14:00:46 -4740.766407  -3.71  -2.50
iter:   4 14:01:34 -4740.754087  -4.23  -3.00
iter:   5 14:02:23 -4740.752752c -4.61  -3.26
iter:   6 14:03:11 -4740.751268c -5.39  -3.41
iter:   7 14:04:00 -4740.750452c -5.01  -3.51
iter:   8 14:04:48 -4740.750452c -6.02  -3.72
iter:   9 14:05:36 -4740.750434c -6.08  -3.81
iter:  10 14:06:24 -4740.749987c -5.76  -3.84
iter:  11 14:07:12 -4740.749938c -6.54  -4.10c
iter:  12 14:08:01 -4740.749895c -7.15  -4.21c
iter:  13 14:08:50 -4740.749867c -6.52  -4.26c
iter:  14 14:09:38 -4740.749854c -7.53c -4.56c

Converged after 14 iterations.

Dipole moment: (-13.340155, -30.237083, 0.023534) |e|*Ang

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

Kinetic:       +544.481241
Potential:     -568.526089
External:        +0.000000
XC:            -4715.671599
Entropy (-ST):   -0.565142
Local:           -0.750837
--------------------------
Free energy:   -4741.032425
Extrapolated:  -4740.749854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.09606    1.96563
  0   359      0.29920    1.76471
  0   360      0.34332    1.65665
  0   361      0.53553    0.82757

  1   358      0.34449    1.65331
  1   359      0.39680    1.47732
  1   360      0.52633    0.87252
  1   361      0.65021    0.36631


Fermi level: 0.50070

No gap

Forces in eV/Ang:
  0 Cu   -0.00727   -0.02812    0.01403
  1 Cu   -0.01974   -0.00669   -0.01360
  2 Cu   -0.01795   -0.00864   -0.02172
  3 Cu   -0.05954   -0.01161   -0.02059
  4 Cu    0.00149    0.01309   -0.02252
  5 Cu    0.00689   -0.02972   -0.00623
  6 Cu    0.03270    0.01456    0.00351
  7 Cu    0.00780    0.04251   -0.04355
  8 Cu    0.01002   -0.00960   -0.02241
  9 Cu   -0.00097   -0.01972    0.00859
 10 Cu    0.02360   -0.01082   -0.02676
 11 Cu    0.01913   -0.00698    0.00482
 12 Cu   -0.02689    0.07756   -0.08736
 13 Cu    0.01532    0.02326    0.04617
 14 Cu   -0.00523    0.02294    0.01832
 15 Cu   -0.00946   -0.04772   -0.04468
 16 Cu   -0.00198    0.01725    0.00615
 17 Cu   -0.00258    0.09981    0.09530
 18 Cu    0.01482    0.06156   -0.00658
 19 Cu    0.02107   -0.01514    0.04092
 20 Cu   -0.01630    0.02981    0.01314
 21 Cu    0.00507   -0.01991   -0.02995
 22 Cu    0.01243   -0.00790   -0.01636
 23 Cu   -0.04867   -0.01704    0.01988
 24 Cu   -0.00248   -0.01759   -0.03072
 25 Cu    0.00168   -0.01719   -0.01301
 26 Cu    0.04864   -0.04151   -0.04015
 27 Cu    0.04129   -0.00082   -0.03844
 28 Cu   -0.03878    0.04527   -0.02334
 29 Cu    0.04143    0.02984    0.00756
 30 Cu   -0.01355   -0.00555    0.02055
 31 Cu   -0.04518   -0.00568    0.07052
 32 Cu    0.00150    0.01059    0.04071
 33 Cu   -0.00268    0.03604    0.00102
 34 Cu   -0.01515   -0.00324   -0.03545
 35 Cu    0.02901   -0.03309   -0.02045
 36 Cu   -0.03168   -0.01748   -0.00879
 37 Cu    0.01133    0.03502    0.00296
 38 Cu   -0.01231   -0.00568   -0.03732
 39 Cu   -0.06534    0.03352   -0.01572
 40 Cu    0.09083   -0.06226   -0.06975
 41 Cu   -0.00336   -0.07525   -0.08110
 42 Cu   -0.04526   -0.01133   -0.03272
 43 Cu   -0.09901    0.02132    0.14276
 44 Cu    0.00096    0.01689   -0.01380
 45 Cu    0.02775    0.00890   -0.05668
 46 Cu    0.03154    0.02512   -0.01157
 47 Cu    0.03587   -0.00938   -0.02729
 48 Cu    0.05560   -0.02836   -0.01175
 49 Cu    0.01447   -0.02694    0.06145
 50 Cu    0.07346   -0.01330    0.04353
 51 Cu    0.02632   -0.01667   -0.03219
 52 Cu    0.01470   -0.01724    0.00236
 53 Cu    0.04251    0.00797    0.03361
 54 Cl   -0.05289    0.01872   -0.11081
 55 Cl    0.00537   -0.00684    0.04753
 56 Cl   -0.02683    0.01648    0.01272
 57 Cl    0.00910   -0.05451    0.06608
 58 Cl   -0.02963   -0.12300    0.06796
 59 Cl    0.03188    0.01988    0.00165
 60 Cl   -0.02530   -0.06451    0.00523
 61 Cl    0.01877   -0.05377    0.04246
 62 Cl    0.01391    0.00605   -0.01663
 63 Cl   -0.01200    0.10767    0.02883
 64 Cl   -0.01567   -0.03686    0.02775
 65 Cl   -0.01294    0.24712    0.01323
 66 Cl   -0.00886    0.06107   -0.04749
 67 Cl    0.02909    0.09371   -0.01031
 68 Cl    0.03348   -0.01280   -0.04756
 69 Cl   -0.08313   -0.09635    0.02505
 70 Cl   -0.03398   -0.07498    0.08251
 71 Cl   -0.04096   -0.09066    0.04134

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.889866    1.875738    9.881164    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.567906    0.562215   11.824553    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.185117    0.549964   11.799521    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.859610    1.850033   13.687084    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.511714    0.557130   15.506597    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.133211    0.551551   15.534215    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.817769    1.871711   17.359875    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.524416    0.583645   19.287884    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.154399    0.580639   19.212591    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.560601    3.152396   11.830515    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.508773    3.176593   15.518561    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.532246    3.224108   19.240011    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.136400    1.822752    9.984317    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.787924    0.544818   11.820742    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.079173    1.867239   13.683184    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.759889    0.553989   15.532657    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.063493    1.836579   17.406864    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.774333    0.480629   19.284399    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.541413    1.808238    9.872880    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.464762    4.467316    9.919916    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.156308    3.127623   11.798705    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.760824    3.131831   11.807699    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.461225    1.852710   13.680566    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.454003    4.458387   13.671699    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.143693    3.180523   15.531754    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.752762    3.164647   15.534866    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.449980    1.861467   17.374665    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.424771    4.494567   17.390871    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.137872    3.212439   19.203909    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.793352    3.174267   19.278051    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.834375    4.473495   10.033481    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.881291    7.096818    9.994121    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.525185    5.773486   11.843962    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.174010    5.766687   11.822925    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.845544    4.467329   13.681447    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.834606    7.093873   13.667777    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.517467    5.776330   15.528674    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.132105    5.788285   15.527338    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.810923    4.488051   17.398359    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.833211    7.099463   17.384632    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.431546    5.758724   19.211474    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.078894    5.828527   19.304135    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.057288    4.447266    9.989493    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.086606    7.040002    9.959029    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.752284    5.765574   11.790799    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.058674    4.469056   13.678197    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.063222    7.082250   13.683996    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.730743    5.787600   15.520935    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.017781    4.466192   17.399792    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.044614    7.104013   17.350406    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.723523    5.767404   19.200363    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.512131    7.058357    9.945860    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.456848    7.097540   13.676274    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.406206    7.131751   17.388421    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.287071    4.435337   21.024787    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.288885    4.342937    4.309872    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.541355    5.548106    4.515768    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.181847    1.992874   21.038851    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.941927    4.972962   23.143784    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.358075   -0.371660    4.884163    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.547179    5.778852    8.344502    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.044492    0.695238   26.048116    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.970964    7.164775   24.592764    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.575801    0.334281    8.276918    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.402412    5.972216    5.490183    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.383112    2.021038   20.832404    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.979465    3.324489   24.302374    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.026275    3.532699    8.242984    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.829672    0.400102    8.092112    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.622870    7.084558   20.883461    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.228190    6.871074   21.135984    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.340421    3.132954    8.178291    ( 0.0000,  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 14:10:56 -4741.656869  -2.32
iter:   2 14:11:40 -4741.572722  -2.67  -2.32
iter:   3 14:12:30 -4740.831493  -3.44  -2.37
iter:   4 14:13:18 -4740.800668  -3.82  -2.79
iter:   5 14:14:07 -4740.795406c -4.19  -3.05
iter:   6 14:14:56 -4740.791873c -4.94  -3.19
iter:   7 14:15:44 -4740.790061c -4.57  -3.30
iter:   8 14:16:33 -4740.789885c -5.60  -3.52
iter:   9 14:17:21 -4740.789712c -5.64  -3.61
iter:  10 14:18:10 -4740.788599c -5.31  -3.64
iter:  11 14:18:59 -4740.788510c -6.22  -3.91
iter:  12 14:19:48 -4740.788387c -6.59  -4.00c
iter:  13 14:20:37 -4740.788345c -6.05  -4.06c
iter:  14 14:21:26 -4740.788318c -7.16  -4.37c
iter:  15 14:22:15 -4740.788311c -7.26  -4.47c
iter:  16 14:23:03 -4740.788315c -7.05  -4.49c
iter:  17 14:23:52 -4740.788310c -7.51c -4.61c

Converged after 17 iterations.

Dipole moment: (-13.380860, -29.978585, 0.043356) |e|*Ang

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

Kinetic:       +545.220820
Potential:     -569.082218
External:        +0.000000
XC:            -4715.894835
Entropy (-ST):   -0.564296
Local:           -0.749929
--------------------------
Free energy:   -4741.070458
Extrapolated:  -4740.788310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.09585    1.96588
  0   359      0.30083    1.76243
  0   360      0.34363    1.65727
  0   361      0.53297    0.84262

  1   358      0.34508    1.65311
  1   359      0.39630    1.48126
  1   360      0.53243    0.84525
  1   361      0.65261    0.36075


Fermi level: 0.50123

No gap

Forces in eV/Ang:
  0 Cu    0.02532   -0.01134   -0.02066
  1 Cu   -0.01855   -0.01601   -0.02375
  2 Cu   -0.00828   -0.03677   -0.00790
  3 Cu   -0.02220    0.00501    0.00016
  4 Cu    0.03200    0.00524    0.01862
  5 Cu    0.02376   -0.01656   -0.02887
  6 Cu    0.05097    0.02291    0.05084
  7 Cu   -0.00136   -0.00765   -0.05469
  8 Cu   -0.01819    0.03724   -0.00406
  9 Cu   -0.03406   -0.02835    0.05081
 10 Cu    0.03089   -0.02124    0.05068
 11 Cu    0.03326    0.02793   -0.00470
 12 Cu   -0.00867    0.07842   -0.08331
 13 Cu   -0.02683    0.00055   -0.00820
 14 Cu   -0.01126   -0.04484   -0.03089
 15 Cu   -0.01490   -0.00872   -0.06605
 16 Cu   -0.00226    0.00494   -0.03144
 17 Cu    0.05143    0.07306    0.03183
 18 Cu   -0.02201    0.01837   -0.02424
 19 Cu    0.00929    0.01235    0.04645
 20 Cu    0.03549    0.00997    0.01474
 21 Cu   -0.01642    0.00268   -0.00512
 22 Cu   -0.01066    0.00405    0.01635
 23 Cu    0.00695    0.01137    0.01988
 24 Cu   -0.03011   -0.00671    0.00525
 25 Cu    0.02335   -0.01473   -0.01139
 26 Cu   -0.00152   -0.00133    0.06045
 27 Cu    0.03766   -0.01302   -0.01703
 28 Cu   -0.03224   -0.03641   -0.09381
 29 Cu    0.01065    0.05414   -0.05532
 30 Cu   -0.04852    0.01209    0.00084
 31 Cu   -0.05563   -0.04683    0.02633
 32 Cu   -0.00313    0.01518   -0.03626
 33 Cu    0.00230    0.05318    0.01551
 34 Cu   -0.00626    0.02724   -0.03661
 35 Cu    0.01364   -0.02282    0.03645
 36 Cu   -0.01687    0.00682   -0.01434
 37 Cu   -0.00876    0.00912   -0.01034
 38 Cu   -0.01672    0.02343   -0.02982
 39 Cu   -0.04357    0.01486    0.06683
 40 Cu    0.10037   -0.13003   -0.16872
 41 Cu    0.01259   -0.00370   -0.09507
 42 Cu    0.02014    0.06764   -0.07047
 43 Cu   -0.00148   -0.03202    0.04507
 44 Cu   -0.01089    0.02505   -0.01048
 45 Cu   -0.01663    0.02525   -0.02039
 46 Cu    0.02441    0.01104   -0.03572
 47 Cu    0.04489   -0.00582   -0.01261
 48 Cu    0.06376   -0.00343    0.00795
 49 Cu    0.03940   -0.03167    0.03972
 50 Cu    0.04003   -0.01509    0.01616
 51 Cu    0.00249   -0.00879    0.00267
 52 Cu    0.00454   -0.02922   -0.00683
 53 Cu    0.00315   -0.04546    0.01433
 54 Cl   -0.11457    0.03522   -0.07583
 55 Cl   -0.00289   -0.02469    0.02553
 56 Cl   -0.00505   -0.05022    0.01174
 57 Cl    0.02427   -0.06387    0.05996
 58 Cl   -0.02442    0.08228   -0.06058
 59 Cl    0.01573    0.08492    0.02368
 60 Cl   -0.11215    0.00057    0.06402
 61 Cl    0.01601   -0.04427    0.04625
 62 Cl    0.00565    0.01126   -0.01942
 63 Cl    0.00376    0.08924    0.03952
 64 Cl   -0.00979   -0.00461    0.04597
 65 Cl    0.03889    0.00167    0.08044
 66 Cl   -0.00385   -0.14044    0.10134
 67 Cl    0.06525    0.01817   -0.04997
 68 Cl    0.03520   -0.02648    0.00087
 69 Cl   -0.05430   -0.03109   -0.01304
 70 Cl   -0.09965    0.09623    0.14220
 71 Cl   -0.01013   -0.05299    0.03935

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.884003    1.873947    9.882916    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.562185    0.561416   11.823949    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.180433    0.546234   11.797591    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.854800    1.848286   13.684833    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.510350    0.557243   15.500550    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.132934    0.546010   15.530923    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.825717    1.871026   17.356391    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.533533    0.585126   19.288426    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.165860    0.582306   19.209709    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.554801    3.151223   11.832609    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.511100    3.173650   15.516375    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.550041    3.219147   19.248096    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.127961    1.827505    9.978887    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.783185    0.545502   11.826750    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.076802    1.868156   13.680507    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.760007    0.549133   15.526217    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.071214    1.833422   17.409374    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.782870    0.479921   19.301529    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.537177    1.812796    9.878695    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.460104    4.463195    9.917906    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.151380    3.128888   11.798882    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.752581    3.131000   11.808318    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.459191    1.848547   13.681095    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.447451    4.455329   13.672811    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.144499    3.177431   15.528164    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.757481    3.160293   15.530965    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.461094    1.854568   17.370613    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.438598    4.497052   17.376327    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.155931    3.208648   19.166086    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.814952    3.176726   19.271726    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.823239    4.477632   10.029866    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.867885    7.102554   10.000994    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.518033    5.774627   11.844486    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.166999    5.767268   11.822294    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.841022    4.466740   13.678793    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.833056    7.089894   13.667155    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.514094    5.774228   15.525680    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.130232    5.790698   15.525763    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.808848    4.487501   17.387462    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.827682    7.101368   17.387358    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.445195    5.746632   19.211544    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.093947    5.834591   19.266442    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.049842    4.448114    9.989580    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.072386    7.041502    9.962765    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.744768    5.767479   11.788148    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.054153    4.471605   13.673369    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.061575    7.082355   13.684305    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.733328    5.784155   15.517676    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.030397    4.461976   17.401839    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.050833    7.094083   17.354123    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.732398    5.764290   19.204506    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.501914    7.053839    9.945003    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.454075    7.092461   13.674930    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.409251    7.135312   17.387784    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.264971    4.450315   20.958132    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.305350    4.338703    4.351258    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.513156    5.551409    4.500876    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.159038    1.977451   21.051490    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.913816    4.940680   23.143035    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.367137   -0.355995    4.876132    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.535379    5.790983    8.349598    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.050326    0.695307   26.097970    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.989321    7.185924   24.622922    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.588700    0.342905    8.271385    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.401313    5.968983    5.527957    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.403475    2.054034   20.829734    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.976474    3.297541   24.321080    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.019673    3.549918    8.236952    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.847932    0.422995    8.089705    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.625236    7.074971   20.883304    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.185461    6.872995   21.158197    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.343211    3.131347    8.184045    ( 0.0000,  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 14:25:10 -4740.959827  -2.43
iter:   2 14:25:59 -4740.885311  -3.62  -2.64
iter:   3 14:26:49 -4740.871789c -3.98  -2.82
iter:   4 14:27:38 -4740.879458c -3.82  -2.85
iter:   5 14:28:27 -4740.831477c -4.23  -2.87
iter:   6 14:29:15 -4740.829852c -4.25  -3.25
iter:   7 14:30:04 -4740.830745c -5.16  -3.43
iter:   8 14:30:52 -4740.827697c -5.28  -3.51
iter:   9 14:31:41 -4740.826683c -4.90  -3.67
iter:  10 14:32:30 -4740.827014c -5.69  -3.93
iter:  11 14:33:19 -4740.826486c -5.82  -3.88
iter:  12 14:34:08 -4740.826503c -6.49  -4.16c
iter:  13 14:34:56 -4740.826410c -6.40  -4.23c
iter:  14 14:35:45 -4740.826391c -6.90  -4.44c
iter:  15 14:36:34 -4740.826383c -6.84  -4.54c
iter:  16 14:37:23 -4740.826385c -7.75c -4.67c

Converged after 16 iterations.

Dipole moment: (-12.965591, -28.935776, 0.047718) |e|*Ang

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

Kinetic:       +544.809956
Potential:     -568.771605
External:        +0.000000
XC:            -4715.833512
Entropy (-ST):   -0.563652
Local:           -0.749398
--------------------------
Free energy:   -4741.108211
Extrapolated:  -4740.826385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.09549    1.96507
  0   359      0.30089    1.75646
  0   360      0.33983    1.66023
  0   361      0.52885    0.84926

  1   358      0.34124    1.65622
  1   359      0.39277    1.48422
  1   360      0.53221    0.83289
  1   361      0.65147    0.35598


Fermi level: 0.49847

No gap

Forces in eV/Ang:
  0 Cu    0.03271   -0.00158   -0.02998
  1 Cu   -0.02002   -0.01166   -0.02923
  2 Cu   -0.01884   -0.01687    0.00466
  3 Cu   -0.00034   -0.00079   -0.00312
  4 Cu    0.03496   -0.00270    0.04224
  5 Cu    0.03084   -0.01166   -0.01492
  6 Cu    0.03060    0.00453    0.03254
  7 Cu   -0.00115   -0.01854   -0.04860
  8 Cu   -0.03020    0.02335    0.03189
  9 Cu   -0.02868   -0.01924    0.02380
 10 Cu    0.02041   -0.01715    0.03669
 11 Cu    0.00564   -0.00885   -0.00806
 12 Cu    0.02335    0.03664   -0.03546
 13 Cu   -0.02328    0.00495   -0.03250
 14 Cu   -0.01130   -0.04878   -0.02953
 15 Cu   -0.00767    0.00102   -0.04063
 16 Cu   -0.00046    0.00491   -0.03757
 17 Cu    0.04129    0.02578    0.04792
 18 Cu   -0.03632    0.00037   -0.02114
 19 Cu   -0.01012    0.02845    0.04788
 20 Cu    0.02292    0.00157    0.00221
 21 Cu   -0.00424    0.01570   -0.00044
 22 Cu   -0.02568    0.02057    0.00667
 23 Cu    0.02209    0.01954    0.01116
 24 Cu   -0.02105   -0.00302    0.01448
 25 Cu    0.02324   -0.01047   -0.00488
 26 Cu    0.00673   -0.01250    0.03925
 27 Cu    0.03681   -0.01734   -0.01761
 28 Cu   -0.00129   -0.05623   -0.04250
 29 Cu   -0.01735    0.04208   -0.05179
 30 Cu   -0.02560   -0.01284    0.01186
 31 Cu   -0.02493   -0.03304   -0.01241
 32 Cu   -0.00154    0.00486   -0.04196
 33 Cu    0.00360    0.03906    0.00779
 34 Cu   -0.00166    0.02385   -0.02809
 35 Cu    0.01131   -0.01164    0.02968
 36 Cu   -0.00414    0.00709   -0.01923
 37 Cu   -0.00655    0.00218   -0.00261
 38 Cu    0.01483    0.01981   -0.05048
 39 Cu   -0.03123    0.03170    0.03060
 40 Cu    0.06520    0.01583   -0.00608
 41 Cu    0.03679    0.02086   -0.08624
 42 Cu    0.02654    0.08895   -0.04483
 43 Cu    0.00649   -0.01478    0.00662
 44 Cu   -0.01432    0.00388    0.00446
 45 Cu   -0.01841    0.00616   -0.00941
 46 Cu    0.01394    0.00215   -0.05312
 47 Cu    0.04116    0.00258   -0.01017
 48 Cu    0.03412   -0.00985   -0.01724
 49 Cu    0.03086    0.00065    0.03793
 50 Cu    0.05225    0.00012    0.00758
 51 Cu   -0.01273    0.00375   -0.00401
 52 Cu    0.00658   -0.01542   -0.00985
 53 Cu    0.01160   -0.04848   -0.01315
 54 Cl   -0.14333    0.00930    0.00659
 55 Cl   -0.00863   -0.06026    0.00128
 56 Cl   -0.01873    0.03743    0.03006
 57 Cl    0.02230   -0.05793    0.04157
 58 Cl   -0.01779    0.01223   -0.00579
 59 Cl    0.03583   -0.00888    0.00906
 60 Cl   -0.10148    0.00210    0.06445
 61 Cl    0.01789   -0.06243    0.02102
 62 Cl   -0.00120    0.01409   -0.02271
 63 Cl   -0.02076    0.05735    0.09026
 64 Cl   -0.01089    0.02833    0.06421
 65 Cl   -0.00145   -0.01584    0.06469
 66 Cl   -0.00706   -0.05146    0.04262
 67 Cl    0.06713    0.01298   -0.03085
 68 Cl    0.02705   -0.03969    0.02252
 69 Cl   -0.05384   -0.01205   -0.04410
 70 Cl   -0.05074    0.04372   -0.03612
 71 Cl   -0.02245   -0.03042   -0.01964

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.880974    1.872011    9.883626    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.551244    0.559396   11.819483    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.172428    0.545085   11.795593    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.847784    1.845898   13.680480    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.513318    0.556993   15.501713    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.136807    0.536641   15.526923    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.840171    1.870334   17.356247    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.544736    0.586660   19.276658    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.176189    0.582155   19.215262    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.544467    3.147284   11.832822    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.515901    3.169293   15.516546    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.568765    3.209939   19.254870    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.121661    1.837653    9.966627    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.775405    0.548802   11.827558    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.072406    1.863614   13.673697    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.759060    0.542549   15.514885    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.079408    1.831813   17.406008    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.798540    0.484039   19.326645    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.528002    1.821296    9.881743    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.453251    4.462695    9.922176    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.147084    3.132169   11.797918    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.743346    3.131634   11.807556    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.452460    1.846893   13.681020    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.441163    4.454521   13.675077    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.142563    3.172829   15.525230    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.764862    3.153929   15.525254    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.476266    1.842144   17.368997    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.458563    4.495627   17.356731    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.175384    3.197961   19.121355    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.837319    3.183854   19.260029    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.808078    4.479018   10.026840    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.850466    7.106054   10.006927    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.511421    5.776503   11.838934    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.159448    5.772244   11.820992    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.834435    4.468271   13.670810    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.834038    7.083904   13.668060    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.508552    5.773046   15.518727    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.127293    5.794299   15.524986    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.808179    4.489390   17.367475    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.815413    7.107403   17.392701    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.469156    5.740862   19.221494    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.117975    5.841220   19.210307    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.043061    4.457121    9.988193    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.056177    7.046092    9.972337    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.735771    5.768860   11.787339    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.047336    4.474535   13.663402    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.061643    7.083511   13.674986    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.741445    5.779785   15.512357    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.048469    4.455551   17.401031    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.062213    7.081395   17.366132    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.752434    5.758258   19.208267    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.491067    7.048646    9.951142    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.452593    7.086070   13.671424    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.416836    7.133140   17.385237    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.220918    4.467097   20.887596    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.319330    4.323041    4.414503    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.478413    5.562282    4.501137    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.129649    1.954866   21.069353    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.877531    4.907415   23.136834    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.384560   -0.336961    4.878934    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.508312    5.801209    8.363402    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.058304    0.693014   26.141045    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.007512    7.210045   24.640003    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.605501    0.358286    8.286400    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.397359    5.962327    5.586300    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.421160    2.093594   20.833280    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.972162    3.272220   24.332707    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.020839    3.572105    8.230927    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.881225    0.444393    8.089828    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.614932    7.059373   20.872869    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.136233    6.869405   21.175607    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.340733    3.123397    8.185049    ( 0.0000,  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 14:38:41 -4741.132173  -2.21
iter:   2 14:39:30 -4741.133206  -3.11  -2.51
iter:   3 14:40:19 -4740.914998c -3.83  -2.53
iter:   4 14:41:08 -4740.874962c -3.42  -2.76
iter:   5 14:41:57 -4740.865617c -4.41  -3.07
iter:   6 14:42:46 -4740.863000c -5.09  -3.17
iter:   7 14:43:34 -4740.866407c -4.37  -3.25
iter:   8 14:44:23 -4740.863643c -5.09  -3.45
iter:   9 14:45:15 -4740.862243c -5.26  -3.52
iter:  10 14:46:04 -4740.860622c -5.14  -3.60
iter:  11 14:46:54 -4740.860412c -6.02  -3.85
iter:  12 14:47:43 -4740.860419c -6.35  -4.03c
iter:  13 14:48:39 -4740.860391c -6.30  -4.12c
iter:  14 14:49:34 -4740.860373c -7.06  -4.35c
iter:  15 14:50:23 -4740.860357c -6.94  -4.43c
iter:  16 14:51:13 -4740.860368c -7.80c -4.60c

Converged after 16 iterations.

Dipole moment: (-13.088355, -27.877113, 0.037963) |e|*Ang

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

Kinetic:       +545.445649
Potential:     -569.278637
External:        +0.000000
XC:            -4716.003017
Entropy (-ST):   -0.562566
Local:           -0.743080
--------------------------
Free energy:   -4741.141651
Extrapolated:  -4740.860368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.10071    1.96401
  0   359      0.30422    1.75402
  0   360      0.33873    1.66940
  0   361      0.53050    0.85190

  1   358      0.34298    1.65751
  1   359      0.39469    1.48528
  1   360      0.53816    0.81464
  1   361      0.65647    0.34784


Fermi level: 0.50066

No gap

Forces in eV/Ang:
  0 Cu    0.03835    0.02035   -0.01838
  1 Cu   -0.01278    0.00218   -0.01313
  2 Cu   -0.02577    0.00575    0.02132
  3 Cu    0.01587   -0.00706    0.00596
  4 Cu    0.02427   -0.01043    0.03169
  5 Cu    0.03083   -0.00067    0.00125
  6 Cu   -0.00961   -0.03164   -0.01276
  7 Cu   -0.01404   -0.01377   -0.01068
  8 Cu   -0.02036    0.01046    0.04695
  9 Cu   -0.00809   -0.00088    0.00140
 10 Cu   -0.00184   -0.01016   -0.01401
 11 Cu   -0.02985   -0.02442   -0.00830
 12 Cu    0.03367   -0.00957    0.04441
 13 Cu   -0.00749    0.01156   -0.03905
 14 Cu   -0.00153   -0.03341   -0.00014
 15 Cu    0.00507    0.01027   -0.00636
 16 Cu    0.00610    0.00664   -0.01870
 17 Cu    0.00724    0.00526    0.05942
 18 Cu   -0.02158   -0.00643   -0.00319
 19 Cu   -0.02181    0.04041    0.03572
 20 Cu   -0.00432   -0.00697   -0.00214
 21 Cu    0.01571    0.02303   -0.00351
 22 Cu   -0.02157    0.03249   -0.00475
 23 Cu    0.02498    0.01801    0.00715
 24 Cu    0.00761    0.00135    0.01337
 25 Cu    0.01335   -0.00639   -0.00693
 26 Cu    0.00915   -0.02537    0.00284
 27 Cu    0.02545   -0.01911   -0.00487
 28 Cu    0.01581   -0.00865    0.07239
 29 Cu   -0.06229   -0.00101   -0.02114
 30 Cu    0.02627   -0.04529    0.01607
 31 Cu    0.00814   -0.01765   -0.03473
 32 Cu    0.00381   -0.00646   -0.00620
 33 Cu   -0.00358    0.00324    0.00558
 34 Cu    0.00709    0.00461    0.00258
 35 Cu   -0.00118    0.01378    0.00792
 36 Cu    0.01498    0.00692   -0.02094
 37 Cu    0.00839   -0.00762    0.00481
 38 Cu    0.04302    0.01248   -0.01717
 39 Cu    0.00596    0.03764   -0.03711
 40 Cu    0.02378    0.05815    0.04404
 41 Cu    0.03690   -0.02994    0.00366
 42 Cu   -0.00396    0.05667   -0.03653
 43 Cu    0.00105    0.01371   -0.02201
 44 Cu   -0.00981   -0.01384    0.01634
 45 Cu    0.00067   -0.02685    0.02020
 46 Cu    0.00312   -0.00917   -0.04231
 47 Cu    0.02479    0.02104   -0.00763
 48 Cu    0.01142    0.01012   -0.02458
 49 Cu    0.00798    0.04009    0.01042
 50 Cu    0.04466    0.01326    0.00241
 51 Cu   -0.01652    0.00406   -0.00486
 52 Cu    0.00277    0.01552    0.00699
 53 Cu    0.03237   -0.02501   -0.06101
 54 Cl   -0.11369   -0.02205    0.01924
 55 Cl   -0.01499    0.00168    0.03276
 56 Cl   -0.00096    0.03407    0.03142
 57 Cl   -0.00451   -0.06460   -0.01322
 58 Cl   -0.00081   -0.05468    0.05939
 59 Cl    0.02168    0.00107    0.01617
 60 Cl   -0.03336   -0.02664    0.01542
 61 Cl    0.02262   -0.07536   -0.00945
 62 Cl   -0.01659    0.03762    0.01192
 63 Cl   -0.02969    0.01893    0.04760
 64 Cl   -0.00947   -0.00083    0.02416
 65 Cl   -0.01941   -0.02010    0.03490
 66 Cl   -0.01555    0.02079   -0.00238
 67 Cl    0.04808    0.02917   -0.01402
 68 Cl   -0.02628   -0.02529   -0.00599
 69 Cl   -0.04222   -0.01717   -0.04321
 70 Cl   -0.03736    0.07621   -0.10353
 71 Cl   -0.01474    0.01498   -0.05375

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.886975    1.872775    9.879185    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.546248    0.557929   11.813677    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.164946    0.543809   11.795445    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.845878    1.842848   13.679108    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.518675    0.556523   15.506857    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.143097    0.533226   15.525635    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.845223    1.867783   17.357131    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.544169    0.586087   19.268805    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.174503    0.586792   19.220656    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.541155    3.143896   11.834087    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.519423    3.165453   15.514842    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.569470    3.203295   19.258750    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.124479    1.844895    9.962273    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.772698    0.552618   11.824257    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.070757    1.857873   13.672370    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.759044    0.539079   15.506828    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.081119    1.833040   17.403265    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.802548    0.495993   19.346377    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.522933    1.824025    9.877937    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.449676    4.466296    9.933371    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.146787    3.133211   11.797892    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.744741    3.134565   11.804912    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.448229    1.850642   13.678907    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.441920    4.456581   13.678665    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.142802    3.170728   15.524540    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.769565    3.150752   15.521532    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.483492    1.835812   17.370121    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.470592    4.493521   17.350571    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.177382    3.197512   19.118462    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.836554    3.191203   19.254855    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.806318    4.472551   10.027657    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.841296    7.101654   10.008371    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.510381    5.776922   11.837476    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.158733    5.777508   11.821272    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.834715    4.469485   13.667731    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.837617    7.082069   13.669788    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.508003    5.771769   15.514325    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.128610    5.796400   15.527311    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.814143    4.490409   17.358016    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.808951    7.117173   17.391040    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.485949    5.741761   19.217088    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.127754    5.836076   19.195159    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.040790    4.467562    9.979762    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.048528    7.050947    9.979024    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.730722    5.768224   11.789275    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.047174    4.472689   13.660782    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.064683    7.084573   13.665155    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.750666    5.781575   15.508860    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.058065    4.453810   17.397882    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.067819    7.082576   17.374995    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.769047    5.757956   19.214059    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.486623    7.045742    9.943906    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.454467    7.085301   13.672150    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.424100    7.128772   17.380573    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.189233    4.469769   20.871232    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.319309    4.322376    4.429169    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.470962    5.566497    4.506118    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.126814    1.938730   21.075782    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.871656    4.892174   23.146399    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.393136   -0.329210    4.877359    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.494079    5.796005    8.369374    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.064356    0.681521   26.164039    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.009469    7.214621   24.648814    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.597778    0.375348    8.292803    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.394764    5.962363    5.597020    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.424607    2.108565   20.841212    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.968502    3.258788   24.343581    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.032763    3.587906    8.224305    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.882652    0.441618    8.088132    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.599136    7.044682   20.864029    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.116306    6.881637   21.170953    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.335845    3.115976    8.181907    ( 0.0000,  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 14:52:40 -4740.935431  -2.86
iter:   2 14:53:58 -4740.942491  -3.72  -2.85
iter:   3 14:55:09 -4740.886302c -4.50  -2.86
iter:   4 14:56:04 -4740.881016c -4.12  -3.13
iter:   5 14:56:52 -4740.878853c -5.30  -3.45
iter:   6 14:57:42 -4740.879045c -5.16  -3.53
iter:   7 14:58:31 -4740.878959c -5.68  -3.62
iter:   8 14:59:20 -4740.878270c -5.37  -3.83
iter:   9 15:00:08 -4740.878212c -6.51  -4.07c
iter:  10 15:00:58 -4740.878186c -7.11  -4.20c
iter:  11 15:01:47 -4740.878140c -6.41  -4.22c
iter:  12 15:02:36 -4740.878134c -7.15  -4.46c
iter:  13 15:03:25 -4740.878136c -7.24  -4.63c
iter:  14 15:04:14 -4740.878140c -7.76c -4.72c

Converged after 14 iterations.

Dipole moment: (-14.003340, -27.592700, 0.046573) |e|*Ang

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

Kinetic:       +545.752034
Potential:     -569.519510
External:        +0.000000
XC:            -4716.089569
Entropy (-ST):   -0.561666
Local:           -0.740262
--------------------------
Free energy:   -4741.158973
Extrapolated:  -4740.878140

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.10653    1.96360
  0   359      0.30798    1.75597
  0   360      0.34221    1.67268
  0   361      0.53523    0.85159

  1   358      0.34870    1.65451
  1   359      0.39897    1.48675
  1   360      0.54493    0.80457
  1   361      0.66228    0.34457


Fermi level: 0.50533

No gap

Forces in eV/Ang:
  0 Cu    0.02332    0.01834   -0.00741
  1 Cu   -0.00166    0.00436    0.00132
  2 Cu   -0.01549    0.02063    0.01510
  3 Cu    0.01572   -0.00279    0.01097
  4 Cu    0.00847   -0.00900    0.00990
  5 Cu    0.02329    0.01185    0.00218
  6 Cu   -0.01414   -0.02608   -0.02012
  7 Cu   -0.00603   -0.02198   -0.00725
  8 Cu   -0.01144   -0.00196    0.04457
  9 Cu    0.00207    0.01402   -0.01521
 10 Cu   -0.00547   -0.00140   -0.02003
 11 Cu   -0.04120   -0.01409   -0.02250
 12 Cu    0.02262   -0.03072    0.06142
 13 Cu   -0.00733    0.01331   -0.03208
 14 Cu    0.00622   -0.01894    0.00167
 15 Cu    0.00813    0.02294    0.01594
 16 Cu    0.00508    0.01725   -0.00343
 17 Cu    0.00436   -0.00370    0.00990
 18 Cu    0.00250    0.00303    0.00161
 19 Cu   -0.02069    0.02695    0.00398
 20 Cu   -0.00933   -0.01377    0.00337
 21 Cu    0.01301    0.01487   -0.00310
 22 Cu   -0.00611    0.02006   -0.00982
 23 Cu    0.01779    0.01157   -0.00317
 24 Cu    0.02130   -0.00066    0.01394
 25 Cu    0.00221   -0.00329    0.00016
 26 Cu   -0.00632   -0.00752   -0.00096
 27 Cu    0.00788   -0.02357    0.00836
 28 Cu    0.02674   -0.01042    0.05816
 29 Cu   -0.05722   -0.02712   -0.01917
 30 Cu    0.03446   -0.03972    0.00700
 31 Cu    0.02662    0.00296   -0.04712
 32 Cu    0.00381   -0.01677   -0.00115
 33 Cu   -0.01398   -0.01477    0.00392
 34 Cu    0.01194   -0.00844    0.01487
 35 Cu   -0.00753    0.02302   -0.00670
 36 Cu    0.02470    0.01362   -0.00967
 37 Cu    0.01775   -0.01524   -0.00267
 38 Cu    0.03768   -0.00066    0.01417
 39 Cu    0.03879    0.00567   -0.02891
 40 Cu    0.00260    0.06965    0.07070
 41 Cu    0.04042   -0.02369    0.01029
 42 Cu   -0.01845    0.01426   -0.02306
 43 Cu    0.00017    0.02059   -0.02647
 44 Cu    0.00707   -0.00712    0.00820
 45 Cu    0.00672   -0.02834    0.02401
 46 Cu   -0.00709   -0.00950   -0.01995
 47 Cu    0.00628    0.01303    0.00159
 48 Cu    0.00539    0.01910   -0.01469
 49 Cu    0.00296    0.03772   -0.01203
 50 Cu    0.02715    0.01720   -0.01562
 51 Cu   -0.02074    0.01681    0.00490
 52 Cu   -0.00519    0.02564    0.01068
 53 Cu    0.03050   -0.00880   -0.04677
 54 Cl   -0.07502   -0.02133    0.01575
 55 Cl   -0.01715   -0.02921    0.01651
 56 Cl   -0.00259    0.02114    0.02473
 57 Cl   -0.00282   -0.05771   -0.03937
 58 Cl   -0.00132   -0.04306    0.05583
 59 Cl    0.02209    0.00057    0.01434
 60 Cl   -0.00268   -0.02356   -0.01628
 61 Cl    0.02398   -0.07955   -0.01259
 62 Cl   -0.01465    0.02649    0.00344
 63 Cl   -0.02188   -0.01751    0.02650
 64 Cl   -0.00767    0.00995    0.03128
 65 Cl   -0.05211    0.01200    0.01699
 66 Cl   -0.01534    0.03551   -0.00444
 67 Cl    0.01998    0.02304    0.00298
 68 Cl   -0.05706   -0.00695   -0.00883
 69 Cl   -0.02215   -0.01267   -0.02448
 70 Cl   -0.03489    0.02707   -0.09260
 71 Cl   -0.01130    0.04097   -0.05747

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.896682    1.875550    9.876874    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.542904    0.557828   11.810380    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.158518    0.545324   11.799201    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.845879    1.841321   13.680646    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.524959    0.555168   15.513189    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.151964    0.532516   15.524551    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.847149    1.862661   17.357555    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.542411    0.581581   19.260379    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.169603    0.590209   19.232079    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.537929    3.143970   11.834290    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.521769    3.162388   15.513667    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.562075    3.197465   19.257359    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.131147    1.851136    9.963567    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.770073    0.557648   11.816828    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.070215    1.850211   13.671962    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.759792    0.540035   15.502764    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.082111    1.837056   17.400692    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.807408    0.509056   19.357385    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.520331    1.825878    9.875190    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.445446    4.473461    9.943693    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.147589    3.132407   11.800648    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.748751    3.139491   11.801236    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.445304    1.857293   13.677050    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.445797    4.460198   13.682553    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.144503    3.169381   15.527598    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.772946    3.148009   15.520893    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.485508    1.830407   17.372580    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.480096    4.488407   17.348316    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.179293    3.194787   19.120959    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.825497    3.193891   19.244834    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.810296    4.461327   10.031632    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.838842    7.096517   10.002917    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.510907    5.775101   11.835043    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.157343    5.781280   11.823137    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.836446    4.470473   13.667653    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.839726    7.084095   13.671020    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.510814    5.773843   15.511025    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.132331    5.796379   15.528675    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.822780    4.492256   17.354488    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.809825    7.124764   17.388318    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.501001    5.748851   19.217641    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.141196    5.828723   19.184547    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.037493    4.477679    9.963823    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.044531    7.056488    9.983962    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.729819    5.765727   11.791648    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.048202    4.467742   13.663607    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.067239    7.084365   13.654292    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.759539    5.785169   15.507552    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.067224    4.456138   17.394776    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.073317    7.088619   17.382083    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.786072    5.760471   19.216079    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.483411    7.047511    9.942383    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.455762    7.088151   13.674281    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.434605    7.122810   17.372497    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.154166    4.470593   20.857292    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.311436    4.317339    4.434249    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.468414    5.572152    4.518651    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.127054    1.919013   21.074823    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.871185    4.881917   23.160706    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.402915   -0.321565    4.880281    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.480399    5.784502    8.373022    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.073438    0.662141   26.172825    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.007946    7.210606   24.645116    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.587240    0.388917    8.303926    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.394101    5.963864    5.596032    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.417575    2.121771   20.851061    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.964323    3.250474   24.352977    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.046254    3.602594    8.221557    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.869561    0.432226    8.087346    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.581807    7.030937   20.854871    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.094733    6.895422   21.160013    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.324435    3.111705    8.172340    ( 0.0000,  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 15:05:32 -4740.922122  -2.85
iter:   2 15:06:22 -4740.918764  -4.01  -2.97
iter:   3 15:07:11 -4740.906437c -4.60  -3.01
iter:   4 15:08:00 -4740.898698c -4.10  -3.10
iter:   5 15:08:49 -4740.895972c -5.26  -3.43
iter:   6 15:09:38 -4740.896385c -4.89  -3.51
iter:   7 15:11:21 -4740.895608c -5.57  -3.67
iter:   8 15:13:13 -4740.895390c -5.78  -3.92
iter:   9 15:14:02 -4740.895344c -6.88  -4.11c
iter:  10 15:14:52 -4740.895364c -6.35  -4.15c
iter:  11 15:15:46 -4740.895250c -6.67  -4.15c
iter:  12 15:16:34 -4740.895246c -7.03  -4.45c
iter:  13 15:17:23 -4740.895254c -7.18  -4.58c
iter:  14 15:18:11 -4740.895256c -7.77c -4.71c

Converged after 14 iterations.

Dipole moment: (-15.103692, -27.638774, 0.059274) |e|*Ang

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

Kinetic:       +546.445337
Potential:     -570.043895
External:        +0.000000
XC:            -4716.274807
Entropy (-ST):   -0.560348
Local:           -0.741716
--------------------------
Free energy:   -4741.175430
Extrapolated:  -4740.895256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.11430    1.96330
  0   359      0.31301    1.76002
  0   360      0.34683    1.67895
  0   361      0.54222    0.85130

  1   358      0.35600    1.65345
  1   359      0.40629    1.48529
  1   360      0.55509    0.78909
  1   361      0.66879    0.34578


Fermi level: 0.51226

No gap

Forces in eV/Ang:
  0 Cu    0.00141    0.00594    0.00515
  1 Cu    0.00516    0.00438    0.01443
  2 Cu   -0.00020    0.01895   -0.00226
  3 Cu    0.00359    0.00811    0.00831
  4 Cu   -0.01007   -0.00540   -0.01917
  5 Cu    0.01056    0.01626   -0.00743
  6 Cu   -0.00502   -0.00847   -0.01417
  7 Cu    0.00679   -0.02806   -0.01982
  8 Cu    0.00911   -0.01163    0.02261
  9 Cu    0.01395    0.01667   -0.01101
 10 Cu    0.00133    0.01226   -0.01822
 11 Cu   -0.03940    0.00400   -0.02794
 12 Cu   -0.01131   -0.01383    0.02939
 13 Cu   -0.00027    0.00107   -0.01002
 14 Cu    0.01150    0.00991   -0.00400
 15 Cu    0.01094    0.01744    0.02049
 16 Cu   -0.00195    0.01451    0.00463
 17 Cu   -0.00494   -0.00185   -0.03049
 18 Cu    0.02759    0.01486   -0.01390
 19 Cu   -0.00460    0.00857   -0.01608
 20 Cu   -0.00870   -0.00551    0.00838
 21 Cu    0.01027    0.00429   -0.00123
 22 Cu    0.01908   -0.00169   -0.01249
 23 Cu    0.00366    0.00369   -0.01173
 24 Cu    0.02464    0.00117    0.00098
 25 Cu   -0.00476    0.00661   -0.00020
 26 Cu   -0.01632    0.00762   -0.00277
 27 Cu    0.00012   -0.00925    0.00804
 28 Cu    0.00248   -0.00144    0.03025
 29 Cu   -0.03157   -0.02554   -0.00680
 30 Cu    0.00946   -0.00145   -0.00470
 31 Cu    0.01519    0.00255   -0.03047
 32 Cu    0.00508   -0.01494   -0.00044
 33 Cu   -0.01606   -0.01943    0.00627
 34 Cu    0.01288   -0.01508    0.01653
 35 Cu   -0.01093    0.01287   -0.02001
 36 Cu    0.02787    0.01269    0.00179
 37 Cu    0.02133   -0.01759   -0.01124
 38 Cu    0.01786   -0.01332    0.02577
 39 Cu    0.04821   -0.02380   -0.01858
 40 Cu    0.00018    0.03676    0.03757
 41 Cu    0.03546   -0.01998    0.00981
 42 Cu   -0.02429   -0.02989   -0.00076
 43 Cu   -0.00014    0.01996   -0.01899
 44 Cu    0.01426    0.00969   -0.00021
 45 Cu    0.01852   -0.01358    0.01124
 46 Cu   -0.00547   -0.00360    0.01087
 47 Cu   -0.00372   -0.00257    0.00341
 48 Cu    0.00085    0.02971   -0.00355
 49 Cu    0.01221    0.01874   -0.02349
 50 Cu    0.00885    0.00248   -0.02634
 51 Cu   -0.00849    0.01364    0.01652
 52 Cu   -0.00859    0.01654    0.00684
 53 Cu    0.02431    0.00519   -0.00988
 54 Cl   -0.04447   -0.01230    0.02497
 55 Cl   -0.01646   -0.00151    0.03896
 56 Cl    0.00094   -0.00821    0.02005
 57 Cl   -0.01806   -0.04119   -0.03291
 58 Cl   -0.00253    0.01366    0.01298
 59 Cl    0.01657    0.02878    0.02297
 60 Cl    0.03085   -0.00588   -0.02734
 61 Cl    0.02195   -0.05887    0.01252
 62 Cl   -0.01324    0.01105   -0.01363
 63 Cl   -0.01912   -0.03850   -0.01615
 64 Cl   -0.00597   -0.01338    0.01716
 65 Cl   -0.05054    0.03685    0.02634
 66 Cl   -0.01030   -0.01517    0.03210
 67 Cl   -0.00475    0.01386    0.00364
 68 Cl   -0.05795    0.02086    0.00033
 69 Cl   -0.00501   -0.02200    0.00993
 70 Cl   -0.04460    0.00094   -0.02933
 71 Cl    0.01114    0.02495   -0.00395

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.902943    1.878285    9.874512    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.540494    0.557069   11.809298    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.152045    0.548711   11.799445    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.846248    1.840492   13.681886    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.528194    0.553279   15.514918    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.160277    0.533395   15.522082    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.849939    1.858240   17.355446    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.542715    0.573985   19.249118    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.168320    0.592051   19.243958    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.537351    3.144877   11.833183    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.524744    3.161351   15.509162    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.553531    3.193018   19.253859    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.132898    1.853430    9.967649    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.766405    0.561115   11.810578    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.071232    1.845117   13.669500    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.761782    0.542422   15.500701    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.083498    1.841832   17.398344    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810431    0.518860   19.364846    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.521312    1.831683    9.871263    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.441143    4.479518    9.950930    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.146377    3.131217   11.802370    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.751501    3.143483   11.799104    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.444720    1.861068   13.673194    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.448832    4.463466   13.682830    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.149959    3.167899   15.528752    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.776066    3.146315   15.518090    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.486972    1.826806   17.374582    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.489289    4.483175   17.346225    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.182455    3.193127   19.125689    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.815921    3.192982   19.236879    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.811946    4.454315   10.031811    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.835326    7.092645    9.996541    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.511338    5.771835   11.833064    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.153200    5.781417   11.824781    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.839531    4.468705   13.668754    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.840064    7.086296   13.669200    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.516989    5.776379   15.507265    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.138033    5.793480   15.527900    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.832423    4.491243   17.353274    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.815803    7.127569   17.383699    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.513925    5.757202   19.218424    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.157158    5.820517   19.175874    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.030494    4.482517    9.955744    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.039815    7.063496    9.984403    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.729048    5.767190   11.793296    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.051052    4.462641   13.664997    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.068100    7.083839   13.646961    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.766312    5.786518   15.505837    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.075744    4.461014   17.390942    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.079795    7.094967   17.383775    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.801305    5.761950   19.213468    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.477696    7.049018    9.942310    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.455333    7.091599   13.676323    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.445826    7.118864   17.364636    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.118029    4.469773   20.850250    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.307480    4.311741    4.457799    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.462829    5.577727    4.531229    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.127884    1.895495   21.070537    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.865659    4.875495   23.170612    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.413325   -0.311507    4.887820    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.473686    5.778617    8.373561    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.082412    0.644003   26.184927    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.005807    7.211339   24.640035    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.578288    0.395171    8.309699    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.388859    5.962447    5.613958    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.407463    2.137101   20.863973    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.959148    3.243340   24.360763    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.056013    3.615981    8.218848    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.858924    0.432384    8.085940    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.567385    7.015974   20.847287    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.070018    6.905118   21.149701    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.324314    3.112173    8.168628    ( 0.0000,  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 15:19:30 -4740.945365  -2.90
iter:   2 15:20:18 -4740.939345  -3.93  -2.94
iter:   3 15:21:06 -4740.914371c -4.69  -2.97
iter:   4 15:21:56 -4740.909446c -4.51  -3.15
iter:   5 15:22:44 -4740.908911c -4.92  -3.39
iter:   6 15:23:32 -4740.908365c -4.84  -3.55
iter:   7 15:24:21 -4740.908750c -5.69  -3.74
iter:   8 15:25:09 -4740.907708c -5.33  -3.83
iter:   9 15:25:58 -4740.907689c -6.36  -4.14c
iter:  10 15:26:47 -4740.907655c -6.66  -4.17c
iter:  11 15:27:36 -4740.907611c -7.04  -4.28c
iter:  12 15:28:26 -4740.907610c -6.77  -4.41c
iter:  13 15:29:15 -4740.907611c -7.47c -4.56c

Converged after 13 iterations.

Dipole moment: (-16.083727, -27.561436, 0.064742) |e|*Ang

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

Kinetic:       +546.754074
Potential:     -570.277823
External:        +0.000000
XC:            -4716.358731
Entropy (-ST):   -0.558814
Local:           -0.745725
--------------------------
Free energy:   -4741.187018
Extrapolated:  -4740.907611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.11853    1.96304
  0   359      0.31393    1.76542
  0   360      0.34844    1.68401
  0   361      0.54549    0.85247

  1   358      0.35931    1.65401
  1   359      0.40837    1.49071
  1   360      0.56177    0.77397
  1   361      0.67395    0.34108


Fermi level: 0.51577

No gap

Forces in eV/Ang:
  0 Cu   -0.01703   -0.01058    0.00916
  1 Cu    0.00614    0.00329    0.01243
  2 Cu    0.01748    0.01144   -0.00738
  3 Cu    0.00153    0.01165    0.00572
  4 Cu   -0.01244    0.00116   -0.02777
  5 Cu   -0.00508    0.01548   -0.01152
  6 Cu    0.00338    0.00517   -0.00093
  7 Cu    0.01646   -0.02030   -0.02593
  8 Cu    0.02041   -0.01763   -0.00124
  9 Cu    0.02036    0.00815   -0.00651
 10 Cu    0.00924    0.01267    0.00529
 11 Cu   -0.02877    0.01063   -0.01960
 12 Cu   -0.01566   -0.00434    0.00308
 13 Cu    0.00569   -0.01140    0.00558
 14 Cu    0.00949    0.02691   -0.00405
 15 Cu    0.01099    0.01243    0.01671
 16 Cu   -0.00686    0.00397    0.00360
 17 Cu   -0.00335    0.00369   -0.06126
 18 Cu    0.03092    0.01512   -0.02160
 19 Cu    0.00318   -0.00157   -0.02415
 20 Cu    0.00206    0.00376    0.00738
 21 Cu   -0.00001   -0.00325    0.00370
 22 Cu    0.03137   -0.01296   -0.00751
 23 Cu    0.00039   -0.00650   -0.01428
 24 Cu    0.01701   -0.00245   -0.00764
 25 Cu   -0.00845    0.00986    0.00358
 26 Cu   -0.02533    0.01624   -0.00417
 27 Cu   -0.00951    0.00188    0.00534
 28 Cu   -0.03420    0.00468    0.00980
 29 Cu   -0.00884   -0.01630    0.00868
 30 Cu   -0.01245    0.02315   -0.01177
 31 Cu    0.01030    0.00559   -0.00732
 32 Cu    0.00005   -0.00155   -0.00760
 33 Cu   -0.00602   -0.01051    0.00516
 34 Cu    0.01340   -0.00920    0.01192
 35 Cu   -0.01130   -0.00018   -0.01902
 36 Cu    0.02039    0.01079    0.01457
 37 Cu    0.02059   -0.00897   -0.01565
 38 Cu   -0.00215   -0.01805    0.02817
 39 Cu    0.03914   -0.03661   -0.00390
 40 Cu    0.01073   -0.00132   -0.00171
 41 Cu    0.01008   -0.02622    0.02371
 42 Cu   -0.00799   -0.03438    0.01659
 43 Cu    0.00152    0.00586   -0.01208
 44 Cu    0.01381    0.01741   -0.00605
 45 Cu    0.01713    0.00770    0.00072
 46 Cu   -0.00270    0.00564    0.03027
 47 Cu   -0.00416   -0.00589    0.00151
 48 Cu   -0.00045    0.02370    0.00397
 49 Cu    0.02005    0.00385   -0.01908
 50 Cu   -0.00500   -0.00493   -0.02327
 51 Cu    0.00227    0.01490    0.02496
 52 Cu   -0.00409    0.00403   -0.00083
 53 Cu    0.02256    0.01550    0.01487
 54 Cl    0.00541    0.00731   -0.00192
 55 Cl   -0.02052   -0.01436    0.04114
 56 Cl   -0.00277    0.00262    0.02595
 57 Cl   -0.03184   -0.01847   -0.04419
 58 Cl   -0.00492    0.03289    0.00170
 59 Cl    0.02665   -0.00211    0.02134
 60 Cl    0.03535    0.01136   -0.03459
 61 Cl    0.02699   -0.06713    0.01892
 62 Cl   -0.01450    0.00621   -0.01960
 63 Cl   -0.00916   -0.04000   -0.04015
 64 Cl   -0.00950   -0.02803    0.01019
 65 Cl   -0.02856    0.03977    0.02681
 66 Cl   -0.00925   -0.01242    0.03546
 67 Cl   -0.01345    0.00574   -0.00116
 68 Cl   -0.05155    0.03869    0.00715
 69 Cl    0.01455   -0.03474    0.03017
 70 Cl   -0.04948   -0.00309    0.03194
 71 Cl    0.01267   -0.00456    0.01148

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.907557    1.879352    9.870526    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.539497    0.556006   11.808881    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.148296    0.555345   11.798394    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.847915    1.841238   13.684169    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.530824    0.551857   15.514783    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.168004    0.536545   15.518982    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.853605    1.855442   17.354276    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.544148    0.564963   19.232742    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.169089    0.590679   19.256250    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.541464    3.145101   11.830871    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.529283    3.162362   15.506020    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.539834    3.191411   19.247683    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.134438    1.852235    9.973495    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.763676    0.562737   11.804661    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.074299    1.842658   13.666532    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.765327    0.547217   15.500973    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.083086    1.847881   17.394866    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.812804    0.528121   19.364271    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.526732    1.841223    9.863961    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.437584    4.485595    9.952810    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.147339    3.130909   11.803357    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.754305    3.146509   11.798146    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.448133    1.863638   13.668688    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.453086    4.466295   13.680746    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.157531    3.166449   15.528995    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.778125    3.146401   15.514830    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.484029    1.826312   17.377107    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495560    4.477107   17.346884    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.178712    3.189999   19.137402    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.803615    3.189912   19.232976    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.812707    4.450053   10.029071    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.833961    7.088402    9.988248    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.513298    5.768210   11.829599    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.149568    5.780062   11.826084    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.845358    4.465973   13.670591    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.839679    7.088362   13.665859    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.526109    5.780819   15.504797    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.146586    5.789139   15.525512    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.841696    4.488547   17.356865    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.826571    7.125558   17.379011    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.527525    5.767254   19.221353    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.172680    5.808844   19.175120    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.024794    4.481906    9.953608    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.036838    7.070938    9.983219    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.730462    5.771313   11.794634    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.056859    4.458790   13.665625    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.068976    7.084560   13.643221    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.772888    5.787383   15.504128    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.083416    4.469636   17.387461    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.089245    7.102220   17.382974    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.815215    5.762444   19.207827    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.471513    7.053769    9.944821    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.455058    7.096097   13.678391    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.459903    7.115706   17.358386    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.090211    4.470949   20.845169    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.295031    4.299364    4.493083    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.460503    5.584048    4.559053    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.134390    1.872975   21.058114    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.861185    4.878826   23.175141    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.429998   -0.301767    4.910238    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.465202    5.772824    8.371937    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.093057    0.620300   26.185632    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.001037    7.208428   24.621578    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.569458    0.396137    8.309170    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.378372    5.958892    5.637688    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.394678    2.146582   20.880459    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.952219    3.244165   24.360804    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.059059    3.626919    8.213717    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.840812    0.436734    8.085661    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.551602    7.000655   20.841474    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.041549    6.910503   21.145055    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.325646    3.110064    8.166105    ( 0.0000,  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 15:30:34 -4740.953793  -2.82
iter:   2 15:31:23 -4740.952179  -3.90  -2.94
iter:   3 15:32:11 -4740.927438c -4.66  -2.95
iter:   4 15:33:13 -4740.922208c -4.17  -3.12
iter:   5 15:34:02 -4740.920501c -5.36  -3.43
iter:   6 15:34:51 -4740.920229c -4.89  -3.52
iter:   7 15:35:40 -4740.920580c -5.65  -3.72
iter:   8 15:36:28 -4740.919723c -5.40  -3.83
iter:   9 15:37:17 -4740.919561c -6.33  -3.97
iter:  10 15:38:05 -4740.919450c -6.15  -4.08c
iter:  11 15:38:54 -4740.919459c -6.90  -4.29c
iter:  12 15:39:42 -4740.919409c -6.56  -4.35c
iter:  13 15:40:31 -4740.919409c -7.85c -4.65c

Converged after 13 iterations.

Dipole moment: (-16.893678, -27.742037, 0.065385) |e|*Ang

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

Kinetic:       +546.870890
Potential:     -570.359743
External:        +0.000000
XC:            -4716.403625
Entropy (-ST):   -0.557388
Local:           -0.748237
--------------------------
Free energy:   -4741.198103
Extrapolated:  -4740.919409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.12061    1.96272
  0   359      0.31293    1.76993
  0   360      0.34788    1.68868
  0   361      0.54655    0.85311

  1   358      0.35993    1.65566
  1   359      0.40856    1.49451
  1   360      0.56601    0.75955
  1   361      0.67731    0.33500


Fermi level: 0.51696

No gap

Forces in eV/Ang:
  0 Cu   -0.02352   -0.01816    0.00700
  1 Cu    0.00514    0.00142    0.01132
  2 Cu    0.03674   -0.00939   -0.01079
  3 Cu    0.00168    0.01148   -0.00371
  4 Cu   -0.01098    0.00656   -0.02197
  5 Cu   -0.01919    0.00337   -0.01433
  6 Cu   -0.00180    0.01553    0.00688
  7 Cu    0.02579   -0.00666   -0.01905
  8 Cu    0.03064   -0.01582   -0.01672
  9 Cu    0.01486    0.00324    0.00258
 10 Cu    0.00939    0.01538    0.03225
 11 Cu   -0.00695    0.01488   -0.00895
 12 Cu   -0.01266    0.00480   -0.02822
 13 Cu    0.01063   -0.02392    0.01668
 14 Cu    0.00621    0.03782   -0.00392
 15 Cu    0.01222   -0.00176    0.00443
 16 Cu   -0.00880   -0.00885   -0.00132
 17 Cu   -0.00565   -0.01251   -0.05336
 18 Cu    0.02272    0.00331   -0.02083
 19 Cu    0.01150   -0.00207   -0.02139
 20 Cu    0.00923    0.01596   -0.00755
 21 Cu   -0.00247   -0.00292    0.00084
 22 Cu    0.03241   -0.02183   -0.00109
 23 Cu    0.00639   -0.01074   -0.01506
 24 Cu   -0.00444    0.00193   -0.01317
 25 Cu    0.00414    0.01647    0.00990
 26 Cu   -0.02210    0.02517    0.00300
 27 Cu   -0.01671    0.01199    0.00600
 28 Cu   -0.04703   -0.00678   -0.02590
 29 Cu    0.00665    0.00098    0.01214
 30 Cu   -0.02714    0.03767   -0.01242
 31 Cu   -0.00076    0.00997    0.01312
 32 Cu   -0.01090    0.01637   -0.00412
 33 Cu    0.00866    0.00183   -0.00278
 34 Cu   -0.00086    0.00816    0.00430
 35 Cu   -0.01105   -0.01406   -0.00865
 36 Cu    0.00953   -0.00376    0.01924
 37 Cu    0.00630    0.00355   -0.00969
 38 Cu   -0.02081   -0.01137    0.00871
 39 Cu    0.02543   -0.03933    0.00027
 40 Cu    0.01128   -0.03162   -0.02808
 41 Cu   -0.00453   -0.00805    0.00338
 42 Cu    0.00803   -0.01900    0.01981
 43 Cu    0.00105   -0.01451   -0.01496
 44 Cu    0.00895    0.01713   -0.01451
 45 Cu    0.01496    0.03283   -0.00974
 46 Cu    0.00648    0.00526    0.03277
 47 Cu    0.00463   -0.00729   -0.00291
 48 Cu   -0.00347   -0.00075    0.00550
 49 Cu    0.02621   -0.01201   -0.01110
 50 Cu   -0.01214   -0.00842   -0.00517
 51 Cu    0.02070    0.00358    0.02259
 52 Cu    0.00461   -0.01255   -0.01684
 53 Cu    0.00451    0.01516    0.02901
 54 Cl   -0.01639   -0.00511    0.01322
 55 Cl   -0.01266    0.01004    0.03499
 56 Cl   -0.00467    0.00550    0.01372
 57 Cl   -0.04512   -0.00245   -0.03381
 58 Cl    0.00125    0.01596    0.00509
 59 Cl    0.01086    0.00532    0.01648
 60 Cl    0.02032    0.04068   -0.02373
 61 Cl    0.02063   -0.05091    0.01064
 62 Cl   -0.01371    0.01187   -0.01238
 63 Cl   -0.01514   -0.04870   -0.04221
 64 Cl    0.00185   -0.01894   -0.00426
 65 Cl   -0.02382    0.04609    0.00339
 66 Cl   -0.00140   -0.02277    0.03832
 67 Cl   -0.00386    0.00389   -0.00304
 68 Cl   -0.02612    0.02625    0.02154
 69 Cl    0.02309   -0.02785    0.04484
 70 Cl   -0.04923   -0.00146    0.01106
 71 Cl    0.00692   -0.02117    0.02830

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.907848    1.879057    9.870656    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.539343    0.555815   11.811275    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.149934    0.557726   11.796320    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.850628    1.843353   13.685299    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.530511    0.550713   15.510783    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.171709    0.539662   15.514132    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.855035    1.853395   17.352203    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.549651    0.554281   19.220203    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.174525    0.589432   19.266078    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.545185    3.147776   11.830247    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.533368    3.164877   15.508021    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.528668    3.189978   19.242181    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.133956    1.850200    9.978012    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.762025    0.561148   11.801683    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.077134    1.845981   13.662476    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.770358    0.551129   15.502785    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.082712    1.850265   17.392066    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.812796    0.532621   19.358313    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.533695    1.848795    9.858472    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.435427    4.490955    9.953325    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.148114    3.132030   11.803473    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.755455    3.150100   11.797044    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.454821    1.862475   13.664569    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.458206    4.467246   13.676440    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.164062    3.165291   15.528041    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.781363    3.148261   15.514535    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.479377    1.828800   17.379019    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.500152    4.475194   17.347253    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.172665    3.187756   19.139951    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.794677    3.186143   19.228883    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.809123    4.451623   10.026841    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.832720    7.088572    9.983189    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.511767    5.766919   11.826987    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.146296    5.778140   11.826745    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.849632    4.464948   13.673980    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.836649    7.088925   13.661466    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.536512    5.783546   15.505798    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.154501    5.785177   15.522407    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.848465    4.483905   17.360062    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.841012    7.118334   17.373976    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.539491    5.773228   19.218813    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.187587    5.799416   19.173687    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.018697    4.482905    9.950956    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.034181    7.073641    9.977320    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.731736    5.776861   11.792368    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.062300    4.459803   13.666860    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.069467    7.084145   13.644700    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.778406    5.787324   15.503049    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.089234    4.476189   17.384960    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.099730    7.107887   17.378694    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.825086    5.763061   19.202189    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.468151    7.057444    9.949813    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.454828    7.097834   13.677323    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.472120    7.116672   17.355299    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.055626    4.469981   20.840074    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.290176    4.292049    4.522195    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.453855    5.590683    4.570893    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.145585    1.847825   21.041800    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.856349    4.876347   23.188734    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.441634   -0.293167    4.921442    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.467001    5.777201    8.367204    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.106580    0.592090   26.200064    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.996283    7.207568   24.610853    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.557525    0.388547    8.306356    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.372210    5.955333    5.657644    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.379556    2.169485   20.891730    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.945951    3.238119   24.371789    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.068154    3.638506    8.213312    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.821269    0.442368    8.088441    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.546717    6.981246   20.843049    ( 0.0000,  0.0000,  0.0000)
  70 Cl     0.007647    6.918668   21.132934    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.328843    3.110853    8.167287    ( 0.0000,  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 15:41:49 -4740.943434  -2.89
iter:   2 15:42:38 -4740.937997  -4.19  -3.09
iter:   3 15:43:27 -4740.933232c -4.54  -3.16
iter:   4 15:44:15 -4740.935385c -4.68  -3.33
iter:   5 15:45:03 -4740.932235c -5.39  -3.39
iter:   6 15:45:52 -4740.931931c -4.74  -3.52
iter:   7 15:46:40 -4740.932133c -5.70  -3.73
iter:   8 15:47:28 -4740.930943c -5.36  -3.87
iter:   9 15:48:16 -4740.930806c -5.91  -4.14c
iter:  10 15:49:05 -4740.930823c -6.65  -4.36c
iter:  11 15:49:54 -4740.930816c -6.85  -4.42c
iter:  12 15:50:43 -4740.930797c -7.22  -4.45c
iter:  13 15:51:40 -4740.930790c -7.75c -4.66c

Converged after 13 iterations.

Dipole moment: (-18.170407, -28.469530, 0.060762) |e|*Ang

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

Kinetic:       +547.240816
Potential:     -570.649148
External:        +0.000000
XC:            -4716.496127
Entropy (-ST):   -0.555749
Local:           -0.748457
--------------------------
Free energy:   -4741.208665
Extrapolated:  -4740.930790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.12258    1.96250
  0   359      0.31147    1.77565
  0   360      0.34747    1.69333
  0   361      0.54760    0.85476

  1   358      0.36003    1.65928
  1   359      0.40685    1.50610
  1   360      0.57133    0.74111
  1   361      0.68104    0.32849


Fermi level: 0.51834

No gap

Forces in eV/Ang:
  0 Cu   -0.02137   -0.01735    0.00403
  1 Cu    0.00686    0.00284    0.00243
  2 Cu    0.03720   -0.00764   -0.00286
  3 Cu    0.00250    0.00646   -0.01373
  4 Cu    0.00292    0.01060   -0.01260
  5 Cu   -0.01897   -0.00788   -0.00598
  6 Cu   -0.00468    0.01160    0.01274
  7 Cu    0.02935    0.00527   -0.01441
  8 Cu    0.02281   -0.01781   -0.02232
  9 Cu    0.00735   -0.00559   -0.00007
 10 Cu    0.00629    0.00361    0.02614
 11 Cu    0.00499    0.00697    0.00092
 12 Cu    0.00675    0.01621   -0.03884
 13 Cu    0.01450   -0.01846    0.01920
 14 Cu    0.00556    0.02968    0.00845
 15 Cu    0.00390   -0.00646   -0.00957
 16 Cu   -0.01052   -0.02212   -0.00209
 17 Cu    0.01457   -0.01622   -0.04826
 18 Cu   -0.00042   -0.00941   -0.01478
 19 Cu    0.01335    0.00160   -0.00931
 20 Cu    0.01205    0.01513   -0.01450
 21 Cu    0.00213   -0.00804    0.00095
 22 Cu    0.01725   -0.01222    0.00850
 23 Cu    0.00630   -0.01423   -0.00542
 24 Cu   -0.01341    0.00588   -0.01844
 25 Cu    0.00433    0.01212    0.00228
 26 Cu   -0.00900    0.01452   -0.00868
 27 Cu   -0.01876    0.01714   -0.00043
 28 Cu   -0.05606   -0.00994   -0.02688
 29 Cu    0.01281    0.02030    0.01899
 30 Cu   -0.02274    0.02564   -0.02150
 31 Cu   -0.00404    0.00837    0.03767
 32 Cu   -0.01074    0.02751   -0.00536
 33 Cu    0.01502    0.01521   -0.00538
 34 Cu   -0.00746    0.01702   -0.01235
 35 Cu    0.00181   -0.01397    0.00726
 36 Cu   -0.00979   -0.00941    0.01390
 37 Cu    0.00363    0.01539   -0.00671
 38 Cu   -0.02479    0.00273   -0.01573
 39 Cu    0.00071   -0.01926    0.00498
 40 Cu    0.01206   -0.04415   -0.03478
 41 Cu   -0.02655   -0.00030    0.01321
 42 Cu    0.03273   -0.00948    0.02706
 43 Cu    0.01040   -0.02018   -0.00802
 44 Cu    0.00578    0.00294   -0.00005
 45 Cu    0.01016    0.03642   -0.01669
 46 Cu    0.01306    0.01004    0.02531
 47 Cu    0.00736    0.00019   -0.00301
 48 Cu   -0.01237   -0.02045    0.00328
 49 Cu    0.02014   -0.01999    0.00438
 50 Cu   -0.00707   -0.00920    0.01046
 51 Cu    0.01778    0.00638    0.00767
 52 Cu    0.01025   -0.01833   -0.02157
 53 Cu   -0.00050    0.00633    0.02585
 54 Cl   -0.00662    0.00600    0.00954
 55 Cl   -0.01658   -0.01588    0.01203
 56 Cl    0.00072   -0.00104    0.01081
 57 Cl   -0.05870    0.01237   -0.01277
 58 Cl    0.00189   -0.00499    0.01491
 59 Cl    0.00704    0.01491    0.01775
 60 Cl   -0.00818    0.03836   -0.02003
 61 Cl    0.02010   -0.05953   -0.01769
 62 Cl   -0.01447    0.02379    0.00046
 63 Cl   -0.00026   -0.03209   -0.03256
 64 Cl    0.00177    0.00754    0.00959
 65 Cl   -0.00072    0.02526    0.00945
 66 Cl    0.00086   -0.00384    0.02177
 67 Cl   -0.01863    0.00455   -0.01090
 68 Cl   -0.00529    0.02569    0.02020
 69 Cl   -0.00348   -0.01565    0.03569
 70 Cl   -0.02581    0.00588    0.00941
 71 Cl    0.00863   -0.03960    0.01731

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.906591    1.876179    9.870696    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.541390    0.556323   11.812714    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.157372    0.560165   11.794578    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.853786    1.846379   13.684863    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.531223    0.551320   15.506132    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.172813    0.542287   15.509928    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.854401    1.853304   17.352539    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.557251    0.546049   19.207130    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.180879    0.585293   19.271645    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.551309    3.149393   11.829270    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.537632    3.167895   15.512997    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.515595    3.191255   19.236644    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.136265    1.849173    9.977615    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.764447    0.558028   11.801054    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.081526    1.853037   13.661216    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.775438    0.554413   15.503963    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.079089    1.850081   17.389463    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.812990    0.534797   19.346319    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.540990    1.855420    9.850535    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.436421    4.495529    9.951707    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.151690    3.134847   11.801322    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.758710    3.151703   11.795564    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.464165    1.860442   13.662036    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.464397    4.466320   13.671986    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.168556    3.165596   15.524859    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.783937    3.152144   15.514625    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.472314    1.834401   17.379789    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499704    4.475346   17.350430    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.155089    3.184837   19.147239    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.784503    3.185311   19.230351    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.805809    4.454967   10.021639    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.833816    7.089257    9.981890    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.511244    5.769051   11.824033    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.146558    5.778543   11.826266    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.853700    4.466202   13.675433    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.835415    7.088304   13.658864    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.545121    5.785087   15.509226    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.163145    5.783501   15.519191    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.851752    4.480283   17.362414    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.855103    7.109592   17.369995    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.550547    5.774626   19.212724    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.194535    5.789234   19.181573    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.020050    4.480670    9.951632    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.035664    7.074082    9.972105    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.735809    5.781672   11.791143    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.070392    4.465120   13.666229    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.072903    7.085662   13.649929    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.784352    5.787963   15.502227    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.090726    4.480458   17.383189    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.111397    7.111298   17.375197    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.832300    5.762946   19.199841    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.468460    7.063198    9.952469    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.456808    7.097926   13.674099    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.482896    7.117567   17.356509    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.032798    4.467446   20.849377    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.274514    4.280868    4.550543    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.456099    5.596110    4.598735    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.167319    1.831021   21.023018    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.858611    4.882773   23.197220    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.455131   -0.284807    4.945066    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.462359    5.781661    8.361181    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.119111    0.564097   26.194153    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.986610    7.203087   24.586334    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.548329    0.378050    8.295908    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.364718    5.953421    5.675094    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.361829    2.185222   20.902442    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.939776    3.239397   24.374278    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.069356    3.646745    8.208831    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.798543    0.447156    8.092011    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.533225    6.963532   20.848185    ( 0.0000,  0.0000,  0.0000)
  70 Cl    -0.018332    6.922629   21.121065    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.331831    3.103808    8.167670    ( 0.0000,  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 15:52:58 -4740.961337  -2.85
iter:   2 15:53:46 -4740.955399  -4.11  -3.02
iter:   3 15:54:34 -4740.958162c -4.57  -3.07
iter:   4 15:55:23 -4740.945029c -4.14  -3.05
iter:   5 15:56:11 -4740.941874c -5.23  -3.41
iter:   6 15:57:02 -4740.942457c -4.78  -3.52
iter:   7 15:57:52 -4740.941500c -5.71  -3.66
iter:   8 15:58:40 -4740.941177c -5.65  -3.94
iter:   9 15:59:29 -4740.941115c -6.43  -4.03c
iter:  10 16:00:23 -4740.941033c -7.16  -4.09c
iter:  11 16:01:11 -4740.941049c -6.71  -4.23c
iter:  12 16:01:59 -4740.941039c -7.24  -4.33c
iter:  13 16:02:48 -4740.941020c -7.26  -4.51c
iter:  14 16:03:36 -4740.941011c -7.42c -4.63c

Converged after 14 iterations.

Dipole moment: (-19.203175, -29.488727, 0.053792) |e|*Ang

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

Kinetic:       +546.816070
Potential:     -570.306906
External:        +0.000000
XC:            -4716.420788
Entropy (-ST):   -0.554874
Local:           -0.751951
--------------------------
Free energy:   -4741.218448
Extrapolated:  -4740.941011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.11990    1.96243
  0   359      0.30601    1.78074
  0   360      0.34444    1.69373
  0   361      0.54479    0.85444

  1   358      0.35600    1.66253
  1   359      0.40164    1.51472
  1   360      0.57139    0.72745
  1   361      0.67910    0.32594


Fermi level: 0.51547

No gap

Forces in eV/Ang:
  0 Cu   -0.00714   -0.00200   -0.00328
  1 Cu    0.01023    0.00847   -0.00379
  2 Cu    0.02597   -0.00310   -0.00078
  3 Cu    0.01188    0.00064   -0.01986
  4 Cu    0.01759    0.00716    0.00246
  5 Cu   -0.01240   -0.01353    0.00787
  6 Cu   -0.00539    0.00258    0.00094
  7 Cu    0.02501    0.01886    0.00930
  8 Cu    0.01662   -0.01382   -0.01123
  9 Cu   -0.00046   -0.00529   -0.00766
 10 Cu   -0.00133   -0.00633    0.00489
 11 Cu    0.01318   -0.00463    0.01541
 12 Cu    0.02614    0.00549   -0.02855
 13 Cu    0.01516    0.00326    0.00867
 14 Cu    0.00572    0.01094    0.01170
 15 Cu   -0.00393   -0.00599   -0.01053
 16 Cu   -0.00766   -0.02346   -0.00420
 17 Cu    0.03010   -0.02315   -0.02383
 18 Cu   -0.01871   -0.02035   -0.00194
 19 Cu    0.00639    0.00195   -0.00631
 20 Cu    0.01108    0.00785   -0.01974
 21 Cu    0.00527   -0.00901   -0.00347
 22 Cu   -0.00861    0.00497    0.01277
 23 Cu    0.00543   -0.00914    0.00228
 24 Cu   -0.01768    0.00722   -0.01475
 25 Cu    0.00427    0.00854   -0.00291
 26 Cu    0.00348    0.00197   -0.01261
 27 Cu   -0.01668    0.01440   -0.00254
 28 Cu   -0.02696   -0.01723   -0.02839
 29 Cu    0.00072    0.02212    0.02214
 30 Cu   -0.00381    0.00634   -0.02264
 31 Cu   -0.00088    0.00988    0.03025
 32 Cu    0.00014    0.02167   -0.00348
 33 Cu    0.01688    0.01371   -0.01244
 34 Cu   -0.00665    0.01751   -0.02252
 35 Cu    0.01872   -0.00285    0.02028
 36 Cu   -0.01739   -0.01243    0.00026
 37 Cu    0.00208    0.01851   -0.00488
 38 Cu   -0.01383    0.01238   -0.02980
 39 Cu   -0.01127    0.00340    0.00242
 40 Cu    0.00356   -0.03887   -0.01117
 41 Cu   -0.03195    0.00963    0.00637
 42 Cu    0.03070   -0.00128    0.01764
 43 Cu    0.01269   -0.01586   -0.00980
 44 Cu   -0.00284   -0.00953    0.00162
 45 Cu   -0.00292    0.02215   -0.01336
 46 Cu    0.01002    0.00760    0.00736
 47 Cu   -0.00036    0.00394    0.00199
 48 Cu   -0.02416   -0.03572    0.00194
 49 Cu   -0.00014   -0.01595    0.01077
 50 Cu   -0.00277   -0.00038    0.02817
 51 Cu    0.01080    0.00304   -0.00793
 52 Cu    0.01518   -0.01377   -0.01720
 53 Cu   -0.00193   -0.00724    0.00944
 54 Cl   -0.02416    0.01430   -0.00496
 55 Cl   -0.01849    0.00195    0.03053
 56 Cl   -0.00244    0.00742    0.01012
 57 Cl   -0.05389    0.01608   -0.00462
 58 Cl    0.00112   -0.02598    0.03327
 59 Cl    0.00718   -0.00313    0.00900
 60 Cl   -0.02780    0.03237   -0.00097
 61 Cl    0.02239   -0.04643    0.00573
 62 Cl   -0.01622    0.02732    0.00450
 63 Cl    0.00513   -0.01978    0.01270
 64 Cl    0.00260   -0.02042   -0.00853
 65 Cl    0.02377    0.00007   -0.00149
 66 Cl    0.00249    0.00287    0.02191
 67 Cl   -0.01537    0.00749    0.00876
 68 Cl    0.02283    0.02202    0.02537
 69 Cl    0.00364    0.00959    0.02005
 70 Cl   -0.00938    0.01561   -0.02229
 71 Cl    0.00232   -0.02504    0.00990

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.902448    1.873497    9.869769    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.542180    0.558730   11.813503    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.165322    0.562882   11.792830    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.857288    1.848890   13.681169    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.533677    0.552434   15.501229    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.172450    0.541854   15.507129    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.855006    1.852150   17.350843    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.571175    0.541300   19.195971    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.193189    0.577740   19.275428    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.555581    3.150958   11.825126    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.540997    3.169310   15.516367    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.510219    3.190044   19.234419    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.139385    1.848628    9.974628    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.766786    0.556104   11.800752    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.085501    1.861052   13.660791    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.779871    0.556456   15.503901    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.077437    1.846456   17.387536    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.821128    0.531500   19.334412    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.543476    1.861011    9.846698    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.435193    4.499409    9.946576    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.153309    3.138315   11.795294    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.759738    3.151827   11.793417    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.470190    1.859145   13.660549    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.468424    4.463703   13.668129    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.170833    3.166058   15.519736    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.787315    3.155683   15.513621    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.469523    1.836862   17.376631    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.500433    4.476711   17.348642    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.144593    3.177528   19.140958    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.780411    3.186103   19.233166    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.799530    4.459312   10.013294    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.833101    7.093615    9.983889    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.508480    5.773784   11.819159    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.145788    5.779041   11.823526    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.854891    4.468703   13.673595    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.834742    7.087406   13.657681    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.549456    5.784898   15.511471    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.170453    5.784706   15.514844    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.852595    4.478504   17.359010    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.866049    7.102089   17.365923    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.562687    5.771571   19.215656    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.203310    5.783023   19.176968    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.022360    4.477662    9.956939    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.034518    7.073508    9.963582    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.736692    5.784408   11.789526    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.075972    4.472026   13.663030    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.075381    7.087955   13.654664    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.789290    5.788442   15.501183    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.091681    4.479054   17.382710    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.124035    7.110077   17.374437    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.840935    5.761006   19.199944    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.466999    7.068290    9.957966    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.458723    7.096301   13.668436    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.494261    7.117888   17.356725    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.998113    4.472050   20.835366    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.266747    4.268922    4.587516    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.446274    5.602697    4.610663    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.187645    1.814138   21.007160    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.849997    4.868486   23.212615    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.469993   -0.274642    4.957558    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.455009    5.794250    8.355755    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.135632    0.531875   26.224689    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.983059    7.209550   24.583427    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.544271    0.365452    8.288711    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.359160    5.948967    5.700971    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.357506    2.208516   20.909290    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.933677    3.230145   24.394666    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.066799    3.660504    8.203359    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.786962    0.464897    8.095666    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.527221    6.947158   20.853052    ( 0.0000,  0.0000,  0.0000)
  70 Cl    -0.056188    6.933059   21.112894    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.335358    3.096783    8.167490    ( 0.0000,  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 16:04:54 -4740.968515  -2.81
iter:   2 16:05:42 -4740.961610  -4.11  -2.98
iter:   3 16:06:31 -4740.958201c -3.78  -3.04
iter:   4 16:07:19 -4740.954457c -4.85  -3.26
iter:   5 16:08:08 -4740.949502c -4.88  -3.29
iter:   6 16:08:57 -4740.951882c -4.65  -3.44
iter:   7 16:09:42 -4740.948609c -5.11  -3.62
iter:   8 16:10:31 -4740.948323c -5.62  -3.86
iter:   9 16:11:20 -4740.948228c -6.74  -3.99
iter:  10 16:12:09 -4740.948153c -6.25  -4.07c
iter:  11 16:12:57 -4740.948188c -6.61  -4.27c
iter:  12 16:13:46 -4740.948130c -7.26  -4.28c
iter:  13 16:14:35 -4740.948130c -7.96c -4.48c

Converged after 13 iterations.

Dipole moment: (-20.542578, -30.129155, 0.054361) |e|*Ang

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

Kinetic:       +546.843720
Potential:     -570.326987
External:        +0.000000
XC:            -4716.436188
Entropy (-ST):   -0.553798
Local:           -0.751776
--------------------------
Free energy:   -4741.225030
Extrapolated:  -4740.948130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.12120    1.96197
  0   359      0.30396    1.78487
  0   360      0.34416    1.69468
  0   361      0.54473    0.85510

  1   358      0.35451    1.66692
  1   359      0.39899    1.52468
  1   360      0.57607    0.70632
  1   361      0.67951    0.32504


Fermi level: 0.51555

No gap

Forces in eV/Ang:
  0 Cu    0.01702    0.01386   -0.00930
  1 Cu    0.01337    0.00848   -0.00206
  2 Cu    0.00819   -0.00792   -0.00345
  3 Cu    0.01277   -0.00363   -0.01529
  4 Cu    0.02240    0.00001    0.01172
  5 Cu    0.00223   -0.01046    0.01230
  6 Cu   -0.00515   -0.00481   -0.01186
  7 Cu    0.01307    0.02156    0.03703
  8 Cu    0.01001    0.00547   -0.00172
  9 Cu   -0.00761   -0.00033    0.00182
 10 Cu   -0.00887   -0.01222   -0.02169
 11 Cu    0.00063   -0.02760   -0.00154
 12 Cu    0.02544   -0.00137   -0.01511
 13 Cu    0.01246    0.02331    0.00469
 14 Cu    0.00251   -0.01281    0.00784
 15 Cu   -0.00986   -0.00730   -0.01232
 16 Cu   -0.00130   -0.00990   -0.00619
 17 Cu    0.03159   -0.02003    0.00308
 18 Cu   -0.01631   -0.02102    0.01862
 19 Cu    0.01258    0.00534   -0.00115
 20 Cu    0.01002    0.00167   -0.01201
 21 Cu    0.00603   -0.00846   -0.00390
 22 Cu   -0.02405    0.01650    0.01262
 23 Cu    0.00086    0.00376    0.00613
 24 Cu   -0.01786    0.00833   -0.00370
 25 Cu   -0.00099    0.00051   -0.00640
 26 Cu    0.01750   -0.01268   -0.01004
 27 Cu   -0.01086    0.00273   -0.00027
 28 Cu    0.00824   -0.01817    0.00100
 29 Cu   -0.01442    0.01212    0.01050
 30 Cu    0.01587   -0.00667   -0.01567
 31 Cu    0.00090   -0.00006    0.01321
 32 Cu    0.01658    0.00926    0.00847
 33 Cu    0.01104    0.00814   -0.00994
 34 Cu   -0.00378    0.01184   -0.02458
 35 Cu    0.02924    0.01142    0.02282
 36 Cu   -0.01636   -0.01209   -0.01592
 37 Cu   -0.00662    0.01111   -0.00183
 38 Cu   -0.00228    0.01548   -0.03286
 39 Cu   -0.01861    0.02349   -0.00224
 40 Cu   -0.03407   -0.00728   -0.02100
 41 Cu   -0.02765    0.02100    0.01353
 42 Cu    0.01304    0.00481   -0.01431
 43 Cu    0.00874   -0.00972   -0.00367
 44 Cu   -0.00322   -0.01471    0.00024
 45 Cu   -0.01369   -0.00279   -0.00696
 46 Cu    0.00916    0.00302   -0.01507
 47 Cu   -0.00693    0.00399    0.00230
 48 Cu   -0.02747   -0.03280    0.00166
 49 Cu   -0.02110   -0.01259    0.01200
 50 Cu   -0.00441    0.00751    0.03674
 51 Cu    0.00933   -0.00580   -0.02341
 52 Cu    0.01630   -0.00183   -0.00650
 53 Cu   -0.00641   -0.01437   -0.00859
 54 Cl    0.00936   -0.00575    0.03497
 55 Cl   -0.01680    0.00383    0.02899
 56 Cl   -0.00409    0.02243    0.00995
 57 Cl   -0.03585    0.01574    0.00834
 58 Cl    0.00252   -0.00816    0.02199
 59 Cl    0.00344   -0.01804    0.00500
 60 Cl   -0.04156    0.01692    0.00841
 61 Cl    0.02249   -0.08458   -0.05100
 62 Cl   -0.01414    0.03307    0.02699
 63 Cl    0.00632   -0.01197    0.03068
 64 Cl    0.00231   -0.02578   -0.01348
 65 Cl   -0.01145    0.00976   -0.02370
 66 Cl    0.00671    0.01237    0.01542
 67 Cl   -0.00808    0.01696    0.00314
 68 Cl    0.02740   -0.00010    0.00921
 69 Cl   -0.03950    0.01569   -0.00209
 70 Cl    0.03437    0.00571   -0.05524
 71 Cl   -0.00062   -0.00235    0.01137

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.902950    1.873192    9.870360    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.546419    0.560894   11.813049    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.173188    0.562051   11.790544    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.860801    1.850395   13.677436    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.536946    0.553551   15.500481    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.170811    0.541501   15.507900    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.853000    1.853103   17.350883    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.577218    0.543533   19.195995    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.197758    0.575022   19.273290    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.557860    3.151857   11.824315    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.541311    3.169191   15.518087    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.504501    3.189523   19.232606    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.144766    1.847949    9.969059    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.771844    0.557840   11.801723    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.088488    1.864618   13.661713    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.780360    0.556607   15.503408    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.073306    1.842901   17.385966    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.824422    0.529092   19.325541    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.544717    1.859963    9.844055    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.439582    4.500380    9.946417    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.157575    3.140326   11.791351    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.762687    3.150319   11.791160    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.471930    1.859415   13.661830    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.471474    4.462582   13.666573    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.168909    3.167659   15.516814    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.787868    3.158552   15.513551    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.467188    1.840262   17.376258    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495358    4.479401   17.352503    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.131261    3.175452   19.145447    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.773486    3.188923   19.239319    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.800331    4.461743   10.007588    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.835076    7.095748    9.987842    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.511449    5.777643   11.818628    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.149374    5.781290   11.820740    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.855953    4.472023   13.669897    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.839420    7.088107   13.660701    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.550114    5.783187   15.512917    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.173493    5.786640   15.513372    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.851452    4.478499   17.355931    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.869416    7.099844   17.365860    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.561839    5.765881   19.205463    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.196671    5.780084   19.187484    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.027726    4.476225    9.957617    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.039342    7.071065    9.961266    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.739224    5.785049   11.787971    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.078158    4.476979   13.661027    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.079176    7.089719   13.657435    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.789816    5.789149   15.502200    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.084906    4.474411   17.383230    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.125471    7.108523   17.373949    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.840346    5.762053   19.206387    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.471893    7.069154    9.955562    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.463076    7.094816   13.664781    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.495956    7.117006   17.359699    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.994661    4.469198   20.854662    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.255298    4.263317    4.594763    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.452473    5.603594    4.627766    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.208012    1.813690   20.998557    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.857377    4.875840   23.219082    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.474179   -0.274405    4.969786    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.448083    5.799710    8.353517    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.142795    0.515518   26.215499    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.973551    7.205104   24.568758    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.541187    0.357722    8.286426    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.356522    5.945079    5.702200    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.348077    2.213301   20.909482    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.932181    3.233636   24.396621    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.066742    3.662924    8.201837    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.781155    0.465437    8.098809    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.516545    6.941595   20.858467    ( 0.0000,  0.0000,  0.0000)
  70 Cl    -0.055254    6.935993   21.099526    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.336543    3.092027    8.168982    ( 0.0000,  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 16:15:52 -4740.980929  -3.19
iter:   2 16:16:41 -4740.970156  -4.19  -3.00
iter:   3 16:17:30 -4740.963285c -4.73  -3.10
iter:   4 16:18:19 -4740.956464c -5.03  -3.21
iter:   5 16:19:08 -4740.954299c -4.83  -3.41
iter:   6 16:19:57 -4740.954530c -5.07  -3.65
iter:   7 16:20:46 -4740.954429c -6.10  -3.82
iter:   8 16:21:34 -4740.953894c -5.92  -3.92
iter:   9 16:22:23 -4740.953800c -6.05  -4.12c
iter:  10 16:23:11 -4740.953768c -6.92  -4.25c
iter:  11 16:24:00 -4740.953753c -7.23  -4.35c
iter:  12 16:24:48 -4740.953762c -7.07  -4.46c
iter:  13 16:25:37 -4740.953760c -7.52c -4.59c

Converged after 13 iterations.

Dipole moment: (-20.970795, -30.836729, 0.044572) |e|*Ang

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

Kinetic:       +547.006216
Potential:     -570.459499
External:        +0.000000
XC:            -4716.473995
Entropy (-ST):   -0.553672
Local:           -0.749647
--------------------------
Free energy:   -4741.230596
Extrapolated:  -4740.953760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.12253    1.96227
  0   359      0.30462    1.78769
  0   360      0.34742    1.69175
  0   361      0.54743    0.85230

  1   358      0.35555    1.66994
  1   359      0.39967    1.52991
  1   360      0.57939    0.70087
  1   361      0.68076    0.32744


Fermi level: 0.51768

No gap

Forces in eV/Ang:
  0 Cu    0.02379    0.01802   -0.00839
  1 Cu    0.01446    0.00688   -0.00044
  2 Cu   -0.00268   -0.00251    0.00065
  3 Cu    0.00991   -0.00653   -0.00605
  4 Cu    0.01905   -0.00287    0.01184
  5 Cu    0.01206   -0.00508    0.00907
  6 Cu   -0.00280   -0.01051   -0.01606
  7 Cu    0.01374    0.00649    0.03091
  8 Cu    0.00723    0.00951    0.00828
  9 Cu   -0.00528    0.00738   -0.00638
 10 Cu   -0.01095   -0.00854   -0.03732
 11 Cu    0.00901   -0.01471    0.00734
 12 Cu    0.02164   -0.00698    0.01167
 13 Cu    0.00868    0.02267    0.00396
 14 Cu   -0.00016   -0.01907    0.00750
 15 Cu   -0.00655   -0.00690   -0.00471
 16 Cu    0.00927    0.00112    0.00008
 17 Cu    0.03430   -0.00795    0.00047
 18 Cu   -0.00561   -0.01407    0.03036
 19 Cu    0.00534   -0.00033   -0.00920
 20 Cu    0.00244   -0.00428   -0.00230
 21 Cu    0.00780   -0.00419   -0.00120
 22 Cu   -0.02091    0.01751    0.00518
 23 Cu   -0.00512    0.00984    0.00352
 24 Cu   -0.00880    0.00616    0.00429
 25 Cu   -0.00867   -0.00478   -0.00605
 26 Cu    0.01688   -0.01226   -0.00805
 27 Cu   -0.00755   -0.00626    0.00537
 28 Cu    0.01715   -0.00477   -0.00266
 29 Cu   -0.01487   -0.00086   -0.00474
 30 Cu    0.01754   -0.00703    0.00029
 31 Cu    0.00347   -0.00641   -0.00097
 32 Cu    0.01742    0.00033    0.00880
 33 Cu    0.00592    0.00263   -0.00444
 34 Cu    0.00076    0.00186   -0.01248
 35 Cu    0.02297    0.01778    0.01005
 36 Cu   -0.01428   -0.00679   -0.01876
 37 Cu   -0.00894    0.00413   -0.00163
 38 Cu    0.00285    0.01057   -0.01484
 39 Cu   -0.00881    0.02578   -0.01015
 40 Cu   -0.02160   -0.01199    0.01168
 41 Cu   -0.02271    0.01765    0.00287
 42 Cu    0.00333    0.00357   -0.01309
 43 Cu    0.00582   -0.00250    0.00856
 44 Cu    0.00421   -0.01601    0.00245
 45 Cu   -0.01477   -0.01802   -0.00156
 46 Cu    0.00648    0.00064   -0.02331
 47 Cu   -0.00555    0.00236    0.00115
 48 Cu   -0.02182   -0.02018   -0.00020
 49 Cu   -0.02489   -0.00784    0.00394
 50 Cu   -0.00825    0.00801    0.02383
 51 Cu    0.00216   -0.00192   -0.02128
 52 Cu    0.01490    0.01065    0.00262
 53 Cu   -0.01170   -0.01774   -0.00334
 54 Cl   -0.03480   -0.00274   -0.02683
 55 Cl   -0.02114   -0.00690    0.01775
 56 Cl    0.00150    0.00613    0.00913
 57 Cl   -0.02376    0.00529    0.02290
 58 Cl    0.00362   -0.02392    0.03820
 59 Cl   -0.00168    0.00881    0.00763
 60 Cl   -0.01784   -0.00018    0.01093
 61 Cl    0.02107   -0.03630    0.00516
 62 Cl   -0.01761    0.02105    0.00215
 63 Cl    0.01560   -0.00720    0.03088
 64 Cl    0.00534    0.00736    0.00368
 65 Cl   -0.00340   -0.02131   -0.00513
 66 Cl    0.00797    0.00030    0.02526
 67 Cl    0.00436    0.02252   -0.00234
 68 Cl    0.02203    0.00393   -0.00628
 69 Cl   -0.01255    0.05070   -0.00055
 70 Cl    0.00258    0.00569   -0.04602
 71 Cl   -0.00803    0.01586   -0.00939

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.906757    1.874661    9.869883    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.551303    0.564653   11.812736    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.180675    0.560666   11.789361    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.865286    1.851463   13.672674    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.543958    0.554261   15.500231    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.172354    0.539853   15.508272    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.851787    1.851162   17.348409    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.589077    0.544144   19.196695    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.206692    0.572580   19.274393    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.558783    3.154412   11.822442    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.541653    3.167602   15.515436    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.499732    3.184377   19.231743    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.153285    1.849458    9.964024    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.777704    0.562418   11.802966    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.091679    1.866486   13.663476    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.781319    0.555832   15.501155    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.071709    1.839009   17.384578    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.836182    0.527605   19.315652    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.545212    1.858104    9.845990    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.443008    4.502918    9.944850    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.161966    3.142585   11.787723    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.766956    3.149432   11.787902    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.472237    1.862548   13.663432    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.474332    4.462476   13.666029    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.166402    3.169718   15.514062    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.788762    3.160471   15.512961    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.467899    1.840162   17.373291    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.493061    4.481374   17.353935    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.121666    3.170046   19.141377    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.764872    3.192585   19.240808    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.801249    4.462609   10.001807    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.835453    7.097246    9.991820    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.514715    5.782217   11.817639    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.152510    5.784823   11.817865    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.856839    4.476249   13.664402    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.846427    7.090738   13.664425    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.549666    5.781147   15.512050    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.177051    5.789926   15.510504    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.851589    4.479963   17.348632    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.873614    7.100747   17.363183    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.564595    5.757927   19.198712    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.194451    5.778534   19.189088    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.032363    4.476118    9.953101    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.041700    7.069061    9.959840    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.741572    5.783187   11.786216    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.079305    4.480111   13.658917    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.084451    7.091921   13.656482    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.792669    5.790617   15.502727    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.079325    4.467414   17.383795    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.128491    7.105373   17.376383    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.844563    5.764073   19.216252    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.475485    7.071183    9.952716    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.469508    7.094242   13.660600    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501188    7.113642   17.361419    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.970945    4.470064   20.851880    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.240266    4.252211    4.615210    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.451678    5.608940    4.646311    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.232034    1.806535   20.992113    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.859333    4.869040   23.237174    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.484177   -0.267144    4.982114    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.433972    5.806606    8.351860    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.159078    0.484820   26.225780    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.964627    7.203553   24.558347    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.538717    0.350839    8.285650    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.354210    5.943044    5.709185    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.338352    2.227850   20.911845    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.929713    3.227790   24.414139    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.067193    3.676484    8.197253    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.773138    0.471731    8.101826    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.501111    6.935736   20.864428    ( 0.0000,  0.0000,  0.0000)
  70 Cl    -0.073180    6.944470   21.081935    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.333883    3.085192    8.167554    ( 0.0000,  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 16:26:59 -4740.978392  -3.04
iter:   2 16:27:48 -4740.978860  -4.11  -3.02
iter:   3 16:28:36 -4740.965745c -4.88  -3.05
iter:   4 16:29:25 -4740.961389c -4.66  -3.21
iter:   5 16:30:13 -4740.960852c -5.31  -3.49
iter:   6 16:31:02 -4740.961295c -4.89  -3.58
iter:   7 16:31:51 -4740.960843c -6.18  -3.83
iter:   8 16:32:39 -4740.960247c -5.32  -3.95
iter:   9 16:33:28 -4740.960208c -6.80  -4.25c
iter:  10 16:34:16 -4740.960188c -6.49  -4.31c
iter:  11 16:35:04 -4740.960164c -6.99  -4.33c
iter:  12 16:35:52 -4740.960155c -7.37  -4.55c
iter:  13 16:36:40 -4740.960152c -7.55c -4.64c

Converged after 13 iterations.

Dipole moment: (-22.055546, -31.595107, 0.048824) |e|*Ang

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

Kinetic:       +547.246625
Potential:     -570.642424
External:        +0.000000
XC:            -4716.535124
Entropy (-ST):   -0.553009
Local:           -0.752726
--------------------------
Free energy:   -4741.236656
Extrapolated:  -4740.960152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.12670    1.96219
  0   359      0.30692    1.79078
  0   360      0.35165    1.69100
  0   361      0.55140    0.85220

  1   358      0.35837    1.67303
  1   359      0.40206    1.53550
  1   360      0.58644    0.68683
  1   361      0.68262    0.33320


Fermi level: 0.52162

No gap

Forces in eV/Ang:
  0 Cu    0.02860    0.01898   -0.00669
  1 Cu    0.01353    0.00200   -0.00311
  2 Cu   -0.01461    0.00672   -0.00085
  3 Cu    0.00349   -0.00283    0.00421
  4 Cu    0.00551   -0.00443    0.00310
  5 Cu    0.01843    0.00524    0.00243
  6 Cu    0.00571   -0.00668   -0.01291
  7 Cu    0.01156   -0.00213    0.02732
  8 Cu    0.00626    0.02177    0.01257
  9 Cu    0.00431    0.01011   -0.00765
 10 Cu   -0.01093   -0.00003   -0.03766
 11 Cu    0.00214   -0.01436   -0.00507
 12 Cu    0.00745   -0.01290    0.02387
 13 Cu    0.00571    0.01229    0.00423
 14 Cu   -0.00358   -0.01724   -0.00020
 15 Cu    0.00069   -0.00173    0.00539
 16 Cu    0.01986    0.01765   -0.00396
 17 Cu    0.02096   -0.00125    0.00540
 18 Cu    0.01432   -0.00052    0.02994
 19 Cu    0.00002   -0.01097   -0.01586
 20 Cu   -0.00505   -0.00561    0.00530
 21 Cu    0.00284    0.00510    0.00391
 22 Cu   -0.00925    0.01172   -0.00644
 23 Cu   -0.01344    0.01380   -0.00362
 24 Cu    0.00514    0.00229    0.00920
 25 Cu   -0.01885   -0.01022   -0.00648
 26 Cu    0.01145   -0.00960   -0.00711
 27 Cu   -0.00679   -0.01208    0.00438
 28 Cu    0.02467    0.01286    0.00130
 29 Cu   -0.01092   -0.01739   -0.00580
 30 Cu    0.01745   -0.00077    0.01635
 31 Cu    0.00940   -0.00759   -0.01758
 32 Cu    0.01846   -0.01325    0.00748
 33 Cu    0.00355   -0.00767   -0.00106
 34 Cu    0.00760   -0.01224    0.00213
 35 Cu    0.01162    0.01488   -0.01254
 36 Cu   -0.00561   -0.00113   -0.01758
 37 Cu   -0.00867   -0.01031    0.00007
 38 Cu    0.00001   -0.00367    0.01030
 39 Cu   -0.00307    0.01155   -0.01346
 40 Cu   -0.02703    0.00680    0.00987
 41 Cu   -0.01167    0.00916   -0.00462
 42 Cu   -0.00917   -0.00346   -0.00702
 43 Cu    0.00195    0.01115    0.01542
 44 Cu    0.00814   -0.01181    0.00110
 45 Cu   -0.01331   -0.02931   -0.00070
 46 Cu    0.00286   -0.00331   -0.02280
 47 Cu   -0.01167   -0.00683   -0.00457
 48 Cu   -0.00918    0.00296   -0.00426
 49 Cu   -0.02283   -0.00405   -0.01230
 50 Cu   -0.02597    0.00147    0.00932
 51 Cu   -0.00299   -0.00366   -0.01566
 52 Cu    0.00840    0.01740    0.01093
 53 Cu   -0.01436   -0.00766    0.00182
 54 Cl   -0.00185   -0.01582   -0.02130
 55 Cl   -0.01368    0.00678    0.02285
 56 Cl   -0.00390    0.00277   -0.00025
 57 Cl   -0.00086    0.01055    0.02019
 58 Cl   -0.00112   -0.00817    0.01811
 59 Cl   -0.00501    0.01276    0.00124
 60 Cl    0.00586   -0.02145    0.01275
 61 Cl    0.01870   -0.03833   -0.00578
 62 Cl   -0.01086    0.00957   -0.01127
 63 Cl    0.00460   -0.00684    0.02892
 64 Cl    0.00637   -0.00812   -0.00772
 65 Cl   -0.02213   -0.00951   -0.00620
 66 Cl    0.01095   -0.00236    0.02160
 67 Cl    0.00112    0.02560   -0.00402
 68 Cl    0.01523    0.01301   -0.00520
 69 Cl   -0.01771    0.04191   -0.00784
 70 Cl   -0.00952   -0.00262   -0.03056
 71 Cl   -0.00795    0.01931   -0.00647

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.914047    1.878706    9.870366    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.556507    0.567500   11.812898    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.183876    0.560750   11.789332    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.868544    1.851854   13.669992    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.549847    0.554297   15.500823    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.175928    0.538789   15.508794    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.852003    1.849045   17.345230    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.598851    0.544883   19.201085    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.213744    0.574187   19.277433    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.559040    3.157242   11.820452    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.540293    3.166503   15.508067    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.496891    3.177592   19.230513    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.160531    1.850150    9.962755    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.782770    0.567497   11.805290    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.093129    1.864991   13.665100    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.781744    0.554678   15.499709    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.073777    1.838656   17.382708    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.847934    0.527208   19.309070    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.547470    1.855977    9.852339    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.445866    4.503511    9.943088    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.164454    3.143736   11.787185    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.770488    3.149589   11.786853    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.470491    1.866651   13.664521    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.474172    4.464363   13.665659    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.164583    3.171497   15.513475    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.786759    3.160087   15.511549    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.470473    1.837533   17.369875    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.490559    4.481468   17.354694    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.119075    3.167806   19.135061    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.757733    3.193408   19.239733    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.804554    4.462724   10.001046    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.836123    7.097019    9.993794    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.519703    5.783617   11.818610    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.155798    5.786808   11.816255    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.857974    4.477789   13.660355    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.853615    7.094444   13.665814    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.547783    5.779787   15.508259    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.177889    5.791329   15.508467    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.850811    4.481205   17.343871    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.874582    7.103541   17.359749    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.562612    5.752364   19.194055    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.191576    5.779783   19.187471    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.034254    4.476061    9.948428    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.043640    7.069321    9.963038    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.744162    5.779702   11.785876    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.077511    4.478277   13.657102    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.088676    7.092907   13.652248    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.792952    5.790511   15.502218    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.074588    4.462558   17.383513    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.126876    7.102019   17.377497    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.844063    5.765799   19.224726    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.478547    7.071160    9.950660    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.475616    7.095863   13.659240    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.502871    7.110553   17.363012    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.955872    4.469711   20.842377    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.228386    4.243136    4.629233    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.449958    5.614582    4.659789    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.246789    1.803781   20.992547    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.860515    4.864366   23.252391    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.490277   -0.259810    4.991221    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.423807    5.807320    8.352980    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.173415    0.459801   26.226834    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.958015    7.198614   24.546078    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.537032    0.346596    8.292049    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.353768    5.941556    5.709785    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.328038    2.238446   20.913603    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.930099    3.223674   24.427433    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.067947    3.689920    8.194997    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.770400    0.476219    8.104774    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.487795    6.936938   20.868465    ( 0.0000,  0.0000,  0.0000)
  70 Cl    -0.088059    6.948999   21.067294    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.327888    3.082084    8.166212    ( 0.0000,  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 16:37:57 -4741.009456  -3.17
iter:   2 16:38:46 -4741.012919  -3.90  -2.90
iter:   3 16:39:35 -4740.971072c -4.64  -2.93
iter:   4 16:40:24 -4740.967663c -4.46  -3.24
iter:   5 16:41:14 -4740.966691c -5.47  -3.54
iter:   6 16:42:03 -4740.966189c -5.49  -3.64
iter:   7 16:43:00 -4740.966543c -5.59  -3.79
iter:   8 16:43:42 -4740.966451c -5.67  -3.91
iter:   9 16:44:31 -4740.966198c -6.24  -3.91
iter:  10 16:45:20 -4740.966045c -6.23  -4.14c
iter:  11 16:46:10 -4740.966024c -7.02  -4.39c
iter:  12 16:47:00 -4740.965999c -7.10  -4.49c
iter:  13 16:47:49 -4740.965997c -7.34  -4.63c
iter:  14 16:48:38 -4740.966003c -7.38  -4.75c
iter:  15 16:49:28 -4740.966004c -7.77c -4.88c

Converged after 15 iterations.

Dipole moment: (-22.784611, -32.159336, 0.049688) |e|*Ang

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

Kinetic:       +547.757697
Potential:     -571.028317
External:        +0.000000
XC:            -4716.665124
Entropy (-ST):   -0.552357
Local:           -0.754081
--------------------------
Free energy:   -4741.242183
Extrapolated:  -4740.966004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.13157    1.96207
  0   359      0.31061    1.79238
  0   360      0.35568    1.69234
  0   361      0.55533    0.85521

  1   358      0.36231    1.67468
  1   359      0.40617    1.53705
  1   360      0.59358    0.67515
  1   361      0.68537    0.33819


Fermi level: 0.52617

No gap

Forces in eV/Ang:
  0 Cu    0.02242    0.00803   -0.00677
  1 Cu    0.00950   -0.00256   -0.00537
  2 Cu   -0.01232    0.00435   -0.00002
  3 Cu   -0.00478   -0.00058    0.01391
  4 Cu   -0.00451   -0.00496   -0.00453
  5 Cu    0.01367    0.00540   -0.00424
  6 Cu    0.00871   -0.00295   -0.00526
  7 Cu    0.00576   -0.00525    0.01394
  8 Cu    0.01216    0.02011    0.00851
  9 Cu    0.00957    0.00191    0.00072
 10 Cu   -0.00442    0.00636   -0.00932
 11 Cu   -0.00521   -0.00546   -0.01227
 12 Cu   -0.00551   -0.00543    0.01836
 13 Cu    0.00294   -0.00772    0.00315
 14 Cu   -0.00288   -0.00901   -0.00735
 15 Cu    0.00930   -0.00232    0.00769
 16 Cu    0.02269    0.01747   -0.00306
 17 Cu    0.00545    0.00166    0.00526
 18 Cu    0.02672    0.00524    0.01745
 19 Cu    0.00055   -0.01614   -0.01336
 20 Cu   -0.00287   -0.00201    0.00743
 21 Cu   -0.00271    0.00883    0.00518
 22 Cu    0.00749   -0.00394   -0.01262
 23 Cu   -0.01244    0.01192   -0.00480
 24 Cu    0.00784   -0.00349    0.00986
 25 Cu   -0.01516   -0.00899   -0.00151
 26 Cu    0.00689   -0.00373    0.00192
 27 Cu    0.00098   -0.00702    0.00017
 28 Cu    0.01681    0.01943   -0.00028
 29 Cu    0.00436   -0.02458   -0.00106
 30 Cu    0.00593    0.00913    0.02202
 31 Cu    0.00408   -0.00757   -0.01345
 32 Cu    0.00891   -0.01274    0.00352
 33 Cu    0.00677   -0.00638    0.00436
 34 Cu    0.00638   -0.01183    0.01460
 35 Cu   -0.00130    0.00129   -0.02082
 36 Cu    0.00172    0.00412   -0.00702
 37 Cu   -0.00798   -0.01110    0.00460
 38 Cu   -0.01381   -0.01159    0.01519
 39 Cu   -0.00094   -0.00376   -0.00684
 40 Cu   -0.02442    0.01302   -0.00619
 41 Cu   -0.00810    0.00351   -0.00830
 42 Cu   -0.00877   -0.00640    0.00172
 43 Cu    0.00244    0.01519    0.01496
 44 Cu    0.00841    0.00322   -0.00315
 45 Cu   -0.00481   -0.01831    0.00080
 46 Cu    0.00090   -0.00536   -0.00781
 47 Cu   -0.00991   -0.00738   -0.00756
 48 Cu    0.00015    0.01894   -0.00704
 49 Cu   -0.00966   -0.00335   -0.01594
 50 Cu   -0.03210   -0.00513   -0.00459
 51 Cu    0.00215   -0.00307   -0.00181
 52 Cu    0.00105    0.01316    0.01251
 53 Cu   -0.01053    0.00447    0.00417
 54 Cl   -0.00141   -0.00928    0.00277
 55 Cl   -0.01054    0.00806    0.01577
 56 Cl   -0.00369    0.00802   -0.00573
 57 Cl    0.00287    0.00852    0.01193
 58 Cl   -0.00308    0.00927    0.00159
 59 Cl   -0.00815    0.01333   -0.00152
 60 Cl    0.01632   -0.02269    0.00986
 61 Cl    0.01542   -0.03030   -0.01046
 62 Cl   -0.00748    0.00083   -0.02486
 63 Cl   -0.00041   -0.00025   -0.00177
 64 Cl    0.00616   -0.00570   -0.00751
 65 Cl   -0.01883   -0.01565    0.00686
 66 Cl    0.01368   -0.02239    0.02844
 67 Cl    0.00009    0.01808   -0.02143
 68 Cl    0.00718    0.02427    0.00070
 69 Cl   -0.01797    0.03242   -0.00269
 70 Cl   -0.02544   -0.00021   -0.00727
 71 Cl    0.00270    0.00979    0.00336

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.920714    1.882406    9.870807    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.561266    0.570105   11.813047    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.186804    0.560827   11.789307    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.871525    1.852212   13.667539    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.555233    0.554331   15.501364    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.179197    0.537816   15.509270    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.852201    1.847109   17.342322    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.607789    0.545559   19.205101    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.220194    0.575657   19.280214    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.559276    3.159830   11.818632    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.539049    3.165498   15.501326    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.494293    3.171387   19.229389    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.167158    1.850784    9.961595    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.787403    0.572143   11.807416    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.094456    1.863623   13.666585    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.782134    0.553622   15.498386    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.075668    1.838334   17.380998    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.858682    0.526846   19.303051    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.549534    1.854031    9.858146    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.448479    4.504054    9.941478    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.166730    3.144788   11.786693    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.773717    3.149733   11.785892    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.468893    1.870405   13.665516    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.474027    4.466089   13.665320    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.162920    3.173124   15.512938    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.784927    3.159736   15.510257    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.472827    1.835128   17.366751    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.488270    4.481553   17.355388    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.116705    3.165757   19.129285    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.751203    3.194160   19.238749    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.807577    4.462829   10.000349    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.836736    7.096811    9.995599    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.524265    5.784899   11.819498    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.158805    5.788623   11.814782    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.859012    4.479197   13.656654    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.860189    7.097834   13.667085    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.546061    5.778543   15.504791    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.178656    5.792611   15.506603    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.850100    4.482341   17.339517    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.875468    7.106096   17.356608    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.560798    5.747276   19.189795    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.188946    5.780926   19.185992    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.035984    4.476010    9.944155    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.045415    7.069558    9.965963    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.746532    5.776514   11.785565    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.075869    4.476600   13.655442    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.092541    7.093809   13.648376    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.793212    5.790414   15.501753    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.070254    4.458116   17.383256    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.125399    7.098950   17.378516    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.843606    5.767377   19.232477    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.481347    7.071139    9.948780    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.481203    7.097345   13.657995    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.504411    7.107728   17.364469    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.942086    4.469388   20.833685    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.217521    4.234837    4.642058    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.448384    5.619742    4.672116    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.260283    1.801262   20.992944    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.861597    4.860092   23.266309    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.495857   -0.253101    4.999551    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.414511    5.807974    8.354005    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.186528    0.436918   26.227799    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.951968    7.194097   24.534856    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.535490    0.342715    8.297903    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.353364    5.940196    5.710335    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.318604    2.248137   20.915210    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.930451    3.219909   24.439591    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.068636    3.702209    8.192933    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.767896    0.480323    8.107470    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.475615    6.938039   20.872157    ( 0.0000,  0.0000,  0.0000)
  70 Cl    -0.101667    6.953142   21.053903    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.322405    3.079242    8.164984    ( 0.0000,  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 16:50:47 -4741.058406  -3.21
iter:   2 16:51:36 -4741.075607  -3.58  -2.78
iter:   3 16:52:26 -4740.971951c -4.34  -2.77
iter:   4 16:53:15 -4740.969419c -4.53  -3.28
iter:   5 16:54:32 -4740.968581c -5.39  -3.55
iter:   6 16:55:22 -4740.968272c -6.21  -3.66
iter:   7 16:56:11 -4740.968393c -5.33  -3.74
iter:   8 16:57:00 -4740.968252c -6.17  -3.96
iter:   9 16:57:49 -4740.968130c -6.32  -3.97
iter:  10 16:58:38 -4740.967941c -6.16  -4.14c
iter:  11 16:59:27 -4740.967920c -7.13  -4.38c
iter:  12 17:00:16 -4740.967908c -7.53c -4.52c

Converged after 12 iterations.

Dipole moment: (-23.426792, -32.676461, 0.052808) |e|*Ang

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

Kinetic:       +548.320919
Potential:     -571.473766
External:        +0.000000
XC:            -4716.788229
Entropy (-ST):   -0.551761
Local:           -0.750952
--------------------------
Free energy:   -4741.243788
Extrapolated:  -4740.967908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.13616    1.96198
  0   359      0.31426    1.79365
  0   360      0.35959    1.69345
  0   361      0.55904    0.85830

  1   358      0.36613    1.67610
  1   359      0.41004    1.53868
  1   360      0.60030    0.66451
  1   361      0.68807    0.34282


Fermi level: 0.53050

No gap

Forces in eV/Ang:
  0 Cu    0.01361   -0.00332   -0.00693
  1 Cu    0.00445   -0.00754   -0.01066
  2 Cu   -0.01278    0.00146   -0.00133
  3 Cu   -0.01326    0.00286    0.02110
  4 Cu   -0.01484   -0.00500   -0.01377
  5 Cu    0.00837    0.00641   -0.01284
  6 Cu    0.01155    0.00203    0.00014
  7 Cu   -0.00230   -0.00668    0.00129
  8 Cu    0.01742    0.01950    0.00465
  9 Cu    0.01347   -0.00633    0.00734
 10 Cu    0.00265    0.01342    0.01662
 11 Cu   -0.01114    0.00610   -0.01809
 12 Cu   -0.01841    0.00130    0.01396
 13 Cu   -0.00091   -0.02757   -0.00112
 14 Cu   -0.00351   -0.00101   -0.01750
 15 Cu    0.01595   -0.00251    0.00607
 16 Cu    0.02535    0.01888   -0.00500
 17 Cu   -0.01239    0.00269    0.00726
 18 Cu    0.03823    0.01138    0.00432
 19 Cu    0.00084   -0.02022   -0.00955
 20 Cu   -0.00217    0.00233    0.00880
 21 Cu   -0.00845    0.01285    0.00510
 22 Cu    0.02276   -0.01824   -0.02005
 23 Cu   -0.01243    0.00889   -0.00797
 24 Cu    0.01070   -0.00892    0.00798
 25 Cu   -0.01167   -0.00718   -0.00026
 26 Cu    0.00067    0.00169    0.00956
 27 Cu    0.00801   -0.00238   -0.00610
 28 Cu    0.00970    0.02683    0.00045
 29 Cu    0.01811   -0.03224    0.00437
 30 Cu   -0.00666    0.01871    0.02948
 31 Cu   -0.00219   -0.00860   -0.00806
 32 Cu   -0.00124   -0.01341   -0.00178
 33 Cu    0.00866   -0.00616    0.00699
 34 Cu    0.00509   -0.01276    0.02479
 35 Cu   -0.01605   -0.01293   -0.03105
 36 Cu    0.00878    0.00818    0.00088
 37 Cu   -0.00794   -0.01374    0.00628
 38 Cu   -0.02655   -0.01892    0.02045
 39 Cu    0.00008   -0.01999   -0.00143
 40 Cu   -0.02209    0.02088   -0.02222
 41 Cu   -0.00567   -0.00374   -0.01197
 42 Cu   -0.00965   -0.01039    0.01294
 43 Cu    0.00215    0.01939    0.01457
 44 Cu    0.00685    0.01729   -0.00738
 45 Cu    0.00347   -0.00787    0.00042
 46 Cu   -0.00169   -0.00779    0.00425
 47 Cu   -0.00870   -0.00849   -0.01232
 48 Cu    0.01124    0.03540   -0.00954
 49 Cu    0.00200   -0.00207   -0.02136
 50 Cu   -0.03885   -0.01116   -0.01906
 51 Cu    0.00640   -0.00314    0.01215
 52 Cu   -0.00737    0.00786    0.01097
 53 Cu   -0.00735    0.01664    0.00330
 54 Cl    0.00151   -0.00915    0.02857
 55 Cl   -0.01709    0.00953    0.01843
 56 Cl   -0.00277    0.00042   -0.00373
 57 Cl    0.01128    0.01398    0.00879
 58 Cl   -0.00425    0.04998   -0.01882
 59 Cl   -0.00329   -0.00481   -0.00119
 60 Cl    0.03855   -0.01710    0.00794
 61 Cl    0.02205   -0.03363    0.01457
 62 Cl   -0.00919    0.00197   -0.01194
 63 Cl    0.00461    0.01040   -0.02994
 64 Cl    0.00352   -0.00406   -0.00796
 65 Cl   -0.01111   -0.02133    0.01396
 66 Cl    0.01560   -0.02580    0.03908
 67 Cl    0.00118    0.00441   -0.03627
 68 Cl    0.00332    0.03015    0.01221
 69 Cl   -0.00682    0.01701    0.01395
 70 Cl   -0.02371   -0.00319    0.01454
 71 Cl    0.01719   -0.00261    0.01887

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.922647    1.882947    9.866958    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.563053    0.569170   11.811759    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.185764    0.561514   11.787607    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.872074    1.852248   13.668716    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.555210    0.553757   15.499801    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.180977    0.538778   15.507806    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.853357    1.846829   17.341222    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.608949    0.544063   19.204194    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.223112    0.577374   19.281677    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.561982    3.159113   11.818264    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.539742    3.166754   15.500591    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.492145    3.170841   19.227212    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.167007    1.848423    9.964858    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.787368    0.569851   11.807427    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.095209    1.863089   13.664699    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.784203    0.554010   15.498515    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.078102    1.840289   17.379349    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.859080    0.526637   19.301780    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.553790    1.856054    9.859014    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.448218    4.503041    9.938677    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.167256    3.144994   11.786265    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.773771    3.151107   11.786512    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.470922    1.869356   13.663050    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.474066    4.467514   13.663475    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.164843    3.172689   15.512747    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.784122    3.159427   15.508796    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.472925    1.835707   17.367134    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.488646    4.480752   17.355714    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.116647    3.167545   19.132537    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.750520    3.191058   19.239837    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.807542    4.464130   10.000610    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.836146    7.095556    9.994431    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.524755    5.783440   11.819287    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.160084    5.787722   11.814481    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.860820    4.477877   13.658057    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.859971    7.097420   13.664285    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.548060    5.779099   15.503614    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.179365    5.790796   15.506299    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.849223    4.480272   17.341077    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.877510    7.104018   17.354886    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.558987    5.749540   19.187648    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.188349    5.779304   19.188099    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.035140    4.474346    9.946091    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.045498    7.071443    9.965058    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.747031    5.778634   11.784171    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.076811    4.475443   13.654804    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.092770    7.093207   13.647989    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.793036    5.789674   15.500222    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.070568    4.460989   17.381534    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.126092    7.099334   17.375429    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.840867    5.766870   19.231432    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.480353    7.071711    9.946946    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.481671    7.098720   13.658608    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.505014    7.108475   17.364086    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.936252    4.467590   20.840208    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.215016    4.233004    4.654984    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.447054    5.620705    4.672391    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.265597    1.800979   20.990841    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.860083    4.861264   23.269394    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.497332   -0.251885    5.001374    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.416815    5.808346    8.353533    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.191115    0.428311   26.235237    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.948665    7.194959   24.533649    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.534480    0.341622    8.292287    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.350136    5.941613    5.717167    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.315004    2.245963   20.918561    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.930819    3.220741   24.444975    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.068634    3.705461    8.189102    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.766463    0.486249    8.109145    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.472734    6.939377   20.873627    ( 0.0000,  0.0000,  0.0000)
  70 Cl    -0.106709    6.953718   21.050558    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.327599    3.078413    8.167381    ( 0.0000,  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 17:01:36 -4741.015537  -3.78
iter:   2 17:02:37 -4741.023094  -3.91  -2.97
iter:   3 17:03:27 -4740.972382c -4.65  -2.95
iter:   4 17:04:16 -4740.971432c -5.49  -3.57
iter:   5 17:05:05 -4740.971432c -5.59  -3.76
iter:   6 17:05:54 -4740.971237c -6.41  -3.93
iter:   7 17:06:43 -4740.971288c -5.78  -4.02c
iter:   8 17:07:33 -4740.971221c -6.85  -4.25c
iter:   9 17:08:23 -4740.971187c -6.19  -4.31c
iter:  10 17:09:16 -4740.971161c -7.41c -4.55c

Converged after 10 iterations.

Dipole moment: (-23.619792, -32.743055, 0.052338) |e|*Ang

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

Kinetic:       +547.918834
Potential:     -571.159275
External:        +0.000000
XC:            -4716.692074
Entropy (-ST):   -0.551646
Local:           -0.762823
--------------------------
Free energy:   -4741.246984
Extrapolated:  -4740.971161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.13496    1.96193
  0   359      0.31209    1.79521
  0   360      0.35835    1.69322
  0   361      0.55773    0.85823

  1   358      0.36510    1.67529
  1   359      0.40777    1.54206
  1   360      0.59896    0.66459
  1   361      0.68705    0.34195


Fermi level: 0.52918

No gap

Forces in eV/Ang:
  0 Cu    0.01250   -0.00141   -0.00774
  1 Cu    0.00137   -0.00707   -0.00787
  2 Cu   -0.00472    0.00196    0.00199
  3 Cu   -0.01003    0.00289    0.01002
  4 Cu   -0.01168   -0.00482   -0.01181
  5 Cu    0.00640    0.00047   -0.00976
  6 Cu    0.01316    0.00118    0.00665
  7 Cu   -0.00120    0.00071    0.00489
  8 Cu    0.00932    0.00979    0.00256
  9 Cu    0.00825   -0.00633    0.00570
 10 Cu   -0.00141    0.00719    0.01388
 11 Cu    0.00177    0.01172   -0.00539
 12 Cu   -0.00454   -0.00008    0.00554
 13 Cu    0.00008   -0.01958   -0.00346
 14 Cu   -0.00072    0.00010   -0.01577
 15 Cu    0.01229   -0.00311    0.00087
 16 Cu    0.01414    0.00689   -0.00230
 17 Cu   -0.00263    0.00539    0.00023
 18 Cu    0.02836    0.00854    0.00911
 19 Cu    0.00316   -0.01300   -0.00382
 20 Cu   -0.00148   -0.00014    0.00338
 21 Cu   -0.00533    0.00846    0.00178
 22 Cu    0.01464   -0.01359   -0.01760
 23 Cu   -0.00725    0.00387   -0.00654
 24 Cu    0.00540   -0.00686    0.00535
 25 Cu   -0.00333   -0.00556   -0.00003
 26 Cu    0.00674   -0.00000    0.00651
 27 Cu    0.00556    0.00026   -0.00539
 28 Cu    0.00153    0.02323    0.00018
 29 Cu    0.01674   -0.02404    0.00022
 30 Cu   -0.00079    0.00659    0.02075
 31 Cu    0.00712    0.00324   -0.01041
 32 Cu   -0.00363   -0.01002   -0.00201
 33 Cu    0.00714   -0.00141    0.00412
 34 Cu   -0.00081   -0.00452    0.01250
 35 Cu   -0.00937   -0.01525   -0.02297
 36 Cu    0.00205    0.00592   -0.00315
 37 Cu   -0.00827   -0.00621    0.00417
 38 Cu   -0.01866   -0.01102    0.01134
 39 Cu   -0.00403   -0.00925    0.00295
 40 Cu   -0.00975    0.00237   -0.01094
 41 Cu   -0.01415   -0.00258   -0.00644
 42 Cu   -0.00068    0.00607    0.01046
 43 Cu    0.00365    0.00540    0.01339
 44 Cu    0.00660    0.01096   -0.00674
 45 Cu    0.00264   -0.00176   -0.00287
 46 Cu   -0.00085   -0.00769    0.00042
 47 Cu   -0.00519   -0.00512   -0.01107
 48 Cu    0.00074    0.02083   -0.00644
 49 Cu   -0.00302    0.00100   -0.01251
 50 Cu   -0.03404   -0.00522   -0.01817
 51 Cu    0.00521   -0.00451    0.00779
 52 Cu   -0.00759    0.00091    0.00213
 53 Cu   -0.00311    0.01079    0.00264
 54 Cl   -0.01153    0.00537   -0.01499
 55 Cl   -0.01719   -0.01795    0.02135
 56 Cl   -0.00716    0.01500   -0.00541
 57 Cl    0.01415    0.00042   -0.00262
 58 Cl   -0.00497    0.00300    0.02056
 59 Cl   -0.00939    0.00321   -0.00051
 60 Cl   -0.00448   -0.02085    0.02120
 61 Cl    0.01984   -0.07149   -0.04567
 62 Cl   -0.00884    0.02030    0.02063
 63 Cl   -0.00890    0.01094    0.00970
 64 Cl    0.00118   -0.01178    0.00701
 65 Cl   -0.00336   -0.01546    0.01934
 66 Cl    0.01512   -0.00201    0.02838
 67 Cl    0.00201    0.00630   -0.01708
 68 Cl    0.01792    0.02483    0.01078
 69 Cl   -0.00909    0.01980    0.00083
 70 Cl   -0.03127   -0.00250    0.02192
 71 Cl    0.00768   -0.00205    0.01245

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.930381    1.885111    9.851560    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.570200    0.565428   11.806611    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.181606    0.564260   11.780809    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.874271    1.852393   13.673423    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.555119    0.551462   15.493549    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.188094    0.542626   15.501949    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.857981    1.845712   17.336824    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.613585    0.538079   19.200566    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.234786    0.584240   19.287528    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.572807    3.156245   11.816791    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.542512    3.171780   15.497647    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.483553    3.168660   19.218505    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.166401    1.838980    9.977910    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.787229    0.560682   11.807471    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.098222    1.860951   13.657154    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.792481    0.555562   15.499031    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.087837    1.848111   17.372753    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.860671    0.525803   19.296694    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.570812    1.864142    9.862488    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.447177    4.498987    9.927474    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.169360    3.145820   11.784554    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.773984    3.156604   11.788991    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.479036    1.865160   13.653186    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.474222    4.473216   13.656096    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.172539    3.170950   15.511982    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.780901    3.158191   15.502950    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.473318    1.838023   17.368667    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.490153    4.477546   17.357020    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.116415    3.174699   19.145546    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.747787    3.178650   19.244188    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.807401    4.469334   10.001653    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.833787    7.090537    9.989761    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.526712    5.777605   11.818445    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.165200    5.784116   11.813275    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.868054    4.472596   13.663669    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.859102    7.095763   13.653086    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.556055    5.781322   15.498905    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.182202    5.783534   15.505081    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.845717    4.471999   17.347318    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.885677    7.095707   17.347995    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.551746    5.758596   19.179058    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.185962    5.772815   19.196525    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.031763    4.467689    9.953836    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.045832    7.078983    9.961436    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.749031    5.787112   11.778593    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.080580    4.470819   13.652253    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.093685    7.090801   13.646440    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.792334    5.786714   15.494100    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.071823    4.472482   17.374648    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.128863    7.100866   17.363078    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.829910    5.764840   19.227256    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.476376    7.074002    9.939613    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.483543    7.104220   13.661057    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.507427    7.111464   17.362554    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.912914    4.460401   20.866298    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.204999    4.225673    4.706690    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.441736    5.624559    4.673487    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.286852    1.799846   20.982430    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.854030    4.865951   23.281737    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.503230   -0.247021    5.008665    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.426035    5.809834    8.351643    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.209463    0.393882   26.264992    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.935456    7.198406   24.528819    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.530443    0.337248    8.269825    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.337224    5.947281    5.744496    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.300605    2.237267   20.931965    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.932288    3.224065   24.466511    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.068625    3.718469    8.173777    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.760733    0.509955    8.115843    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.461210    6.944732   20.879508    ( 0.0000,  0.0000,  0.0000)
  70 Cl    -0.126879    6.956023   21.037180    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.348373    3.075099    8.176970    ( 0.0000,  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 17:10:35 -4741.369223  -2.62
iter:   2 17:11:24 -4741.392110  -2.96  -2.47
iter:   3 17:12:13 -4740.988168  -3.70  -2.48
iter:   4 17:13:02 -4740.974957  -4.18  -2.95
iter:   5 17:13:52 -4740.971453c -4.42  -3.14
iter:   6 17:14:41 -4740.969049c -5.12  -3.32
iter:   7 17:15:31 -4740.970286c -4.49  -3.40
iter:   8 17:16:19 -4740.969006c -5.63  -3.63
iter:   9 17:17:07 -4740.967836c -4.93  -3.72
iter:  10 17:17:56 -4740.967480c -6.06  -3.87
iter:  11 17:18:46 -4740.967361c -6.14  -3.91
iter:  12 17:19:35 -4740.967279c -6.36  -4.14c
iter:  13 17:20:24 -4740.967267c -6.85  -4.31c
iter:  14 17:21:19 -4740.967259c -6.93  -4.52c
iter:  15 17:22:17 -4740.967253c -7.73c -4.63c

Converged after 15 iterations.

Dipole moment: (-24.338010, -32.964933, 0.036671) |e|*Ang

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

Kinetic:       +546.168270
Potential:     -569.796770
External:        +0.000000
XC:            -4716.300682
Entropy (-ST):   -0.551194
Local:           -0.762473
--------------------------
Free energy:   -4741.242850
Extrapolated:  -4740.967253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.12769    1.96162
  0   359      0.30054    1.80148
  0   360      0.35048    1.69266
  0   361      0.54950    0.85892

  1   358      0.35855    1.67109
  1   359      0.39597    1.55503
  1   360      0.59066    0.66553
  1   361      0.68006    0.33886


Fermi level: 0.52109

No gap

Forces in eV/Ang:
  0 Cu    0.00561   -0.00132   -0.01658
  1 Cu   -0.01171   -0.00765   -0.00043
  2 Cu    0.01425    0.00621    0.01672
  3 Cu    0.00131    0.00255   -0.01632
  4 Cu    0.00189   -0.00157    0.00983
  5 Cu   -0.00225   -0.01622    0.01089
  6 Cu    0.01984    0.00433    0.03656
  7 Cu    0.00117    0.02009    0.01575
  8 Cu   -0.02253   -0.01264   -0.00539
  9 Cu   -0.00757   -0.01451    0.00819
 10 Cu   -0.01031   -0.02046    0.02149
 11 Cu    0.05051    0.04207    0.03628
 12 Cu    0.05035   -0.00102   -0.01947
 13 Cu    0.00662    0.00696   -0.00988
 14 Cu    0.00957    0.00252   -0.00013
 15 Cu   -0.00278   -0.00302   -0.01588
 16 Cu   -0.02146   -0.03298    0.00567
 17 Cu    0.03256    0.01280   -0.02908
 18 Cu   -0.01206   -0.00547    0.01603
 19 Cu   -0.00336    0.01885    0.01007
 20 Cu   -0.00167   -0.00613   -0.00957
 21 Cu    0.00370   -0.01059    0.00382
 22 Cu   -0.01476    0.00389    0.00929
 23 Cu    0.01504   -0.02101    0.01617
 24 Cu   -0.01028   -0.00533    0.00122
 25 Cu    0.02604   -0.00087    0.00668
 26 Cu    0.02237   -0.00405    0.00482
 27 Cu   -0.00612    0.00932    0.01463
 28 Cu   -0.02441    0.01305    0.00755
 29 Cu    0.01156    0.01850   -0.00520
 30 Cu    0.02541   -0.03376   -0.01893
 31 Cu    0.04319    0.03312   -0.01764
 32 Cu   -0.01085   -0.00339    0.00019
 33 Cu   -0.00267    0.01655   -0.01289
 34 Cu   -0.02016    0.01743   -0.02454
 35 Cu    0.01373   -0.02361    0.01980
 36 Cu   -0.02051   -0.00039    0.00014
 37 Cu   -0.00582    0.01965    0.00729
 38 Cu    0.00924    0.01641    0.00010
 39 Cu   -0.01921    0.02211    0.03299
 40 Cu    0.03494   -0.05775    0.01253
 41 Cu   -0.04229   -0.00455    0.00522
 42 Cu    0.03208    0.05212    0.00181
 43 Cu    0.00708   -0.03130   -0.00689
 44 Cu   -0.00264   -0.01004   -0.00073
 45 Cu   -0.00131    0.01766   -0.00606
 46 Cu   -0.00183   -0.00471    0.00305
 47 Cu    0.00595    0.01058    0.00213
 48 Cu   -0.02641   -0.02783    0.00612
 49 Cu   -0.01896    0.01445    0.02191
 50 Cu   -0.01830    0.00155   -0.01208
 51 Cu   -0.00874   -0.00403   -0.01767
 52 Cu   -0.01065   -0.02212   -0.01572
 53 Cu    0.01102   -0.00924   -0.00160
 54 Cl    0.02355    0.01226   -0.11911
 55 Cl   -0.01054   -0.02022   -0.02001
 56 Cl   -0.00730    0.03760   -0.00612
 57 Cl    0.01899   -0.00590   -0.03074
 58 Cl   -0.00395   -0.09691    0.06946
 59 Cl   -0.00991   -0.01657   -0.01341
 60 Cl   -0.05694    0.01166    0.02166
 61 Cl    0.01170   -0.12139   -0.18287
 62 Cl   -0.00162    0.09787    0.13177
 63 Cl    0.01202   -0.01170    0.07833
 64 Cl    0.00980    0.02102   -0.00290
 65 Cl   -0.03239    0.02571   -0.01268
 66 Cl    0.01211    0.07821   -0.05257
 67 Cl    0.01269    0.02152    0.01601
 68 Cl    0.03064   -0.02171    0.00575
 69 Cl   -0.03504    0.00246   -0.02928
 70 Cl   -0.02644   -0.02223    0.03243
 71 Cl   -0.03250    0.00631   -0.03015

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.925349    1.883703    9.861578    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.565550    0.567862   11.809961    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.184312    0.562473   11.785232    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.872842    1.852299   13.670361    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.555178    0.552955   15.497616    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.183463    0.540123   15.505760    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.854973    1.846439   17.339686    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.610569    0.541972   19.202926    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.227191    0.579773   19.283721    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.565764    3.158111   11.817749    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.540710    3.168510   15.499562    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.489143    3.170079   19.224170    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.166795    1.845124    9.969418    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.787320    0.566647   11.807442    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.096262    1.862342   13.662063    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.787095    0.554552   15.498695    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.081503    1.843022   17.377045    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.859636    0.526346   19.300003    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.559737    1.858880    9.860228    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.447855    4.501625    9.934763    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.167991    3.145283   11.785667    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.773845    3.153027   11.787378    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.473757    1.867890   13.659604    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.474120    4.469506   13.660897    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.167532    3.172082   15.512480    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.782997    3.158995   15.506753    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.473063    1.836516   17.367669    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.489173    4.479632   17.356171    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.116566    3.170045   19.137082    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.749565    3.186722   19.241357    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.807492    4.465948   10.000975    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.835321    7.093803    9.992799    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.525439    5.781401   11.818993    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.161872    5.786462   11.814060    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.863348    4.476032   13.660018    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.859667    7.096841   13.660372    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.550853    5.779875   15.501968    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.180356    5.788259   15.505873    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.847998    4.477382   17.343258    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.880364    7.101114   17.352478    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.556457    5.752704   19.184647    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.187515    5.777037   19.191043    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.033960    4.472020    9.948797    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.045615    7.074077    9.963793    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.747730    5.781596   11.782222    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.078128    4.473828   13.653913    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.093090    7.092367   13.647448    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.792791    5.788640   15.498083    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.071007    4.465005   17.379128    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.127060    7.099869   17.371113    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.837039    5.766161   19.229973    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.478963    7.072512    9.944384    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.482325    7.100642   13.659463    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.505857    7.109519   17.363551    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.928098    4.465079   20.849323    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.211516    4.230443    4.673050    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.445196    5.622052    4.672774    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.273023    1.800583   20.987902    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.857968    4.862901   23.273707    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.499392   -0.250186    5.003921    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.420037    5.808866    8.352872    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.197526    0.416282   26.245634    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.944050    7.196163   24.531961    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.533070    0.340094    8.284439    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.345625    5.943593    5.726716    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.309973    2.242925   20.923244    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.931332    3.221902   24.452500    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.068631    3.710006    8.183747    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.764461    0.494532    8.111485    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.468707    6.941248   20.875682    ( 0.0000,  0.0000,  0.0000)
  70 Cl    -0.113757    6.954523   21.045884    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.334857    3.077255    8.170732    ( 0.0000,  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 17:23:36 -4741.181396  -2.99
iter:   2 17:24:27 -4741.225237  -3.22  -2.61
iter:   3 17:25:15 -4740.981143c -3.94  -2.60
iter:   4 17:26:04 -4740.976484c -5.03  -3.16
iter:   5 17:26:51 -4740.974032c -4.54  -3.29
iter:   6 17:27:45 -4740.974250c -4.88  -3.51
iter:   7 17:28:34 -4740.974482c -5.41  -3.71
iter:   8 17:29:24 -4740.973477c -5.76  -3.90
iter:   9 17:30:13 -4740.972974c -5.69  -3.91
iter:  10 17:31:02 -4740.972941c -6.39  -4.10c
iter:  11 17:31:52 -4740.972893c -6.80  -4.16c
iter:  12 17:32:41 -4740.972864c -6.94  -4.42c
iter:  13 17:33:31 -4740.972865c -7.46c -4.62c

Converged after 13 iterations.

Dipole moment: (-23.877972, -32.829463, 0.045222) |e|*Ang

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

Kinetic:       +547.264150
Potential:     -570.656750
External:        +0.000000
XC:            -4716.558531
Entropy (-ST):   -0.551497
Local:           -0.745986
--------------------------
Free energy:   -4741.248614
Extrapolated:  -4740.972865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.13276    1.96184
  0   359      0.30843    1.79742
  0   360      0.35604    1.69289
  0   361      0.55522    0.85851

  1   358      0.36320    1.67381
  1   359      0.40402    1.54664
  1   360      0.59647    0.66480
  1   361      0.68494    0.34101


Fermi level: 0.52673

No gap

Forces in eV/Ang:
  0 Cu    0.01148   -0.00073   -0.01024
  1 Cu   -0.00253   -0.00800   -0.00690
  2 Cu    0.00191    0.00379    0.00614
  3 Cu   -0.00496    0.00344    0.00156
  4 Cu   -0.00608   -0.00350   -0.00479
  5 Cu    0.00476   -0.00391   -0.00322
  6 Cu    0.01657    0.00378    0.01663
  7 Cu    0.00045    0.00605    0.00828
  8 Cu    0.00029    0.00462   -0.00052
  9 Cu    0.00444   -0.00883    0.00727
 10 Cu   -0.00290   -0.00170    0.01643
 11 Cu    0.01682    0.02152    0.00460
 12 Cu    0.01407   -0.00130   -0.00096
 13 Cu    0.00299   -0.01076   -0.00685
 14 Cu    0.00312    0.00057   -0.01185
 15 Cu    0.00755   -0.00264   -0.00576
 16 Cu    0.00248   -0.00603   -0.00051
 17 Cu    0.00924    0.00754   -0.01004
 18 Cu    0.01672    0.00493    0.01067
 19 Cu    0.00103   -0.00337    0.00005
 20 Cu   -0.00035   -0.00049   -0.00127
 21 Cu   -0.00284    0.00167    0.00239
 22 Cu    0.00539   -0.00679   -0.00940
 23 Cu   -0.00006   -0.00518    0.00149
 24 Cu    0.00169   -0.00612    0.00261
 25 Cu    0.00566   -0.00345    0.00149
 26 Cu    0.01274   -0.00119    0.00561
 27 Cu    0.00119    0.00251    0.00274
 28 Cu   -0.00602    0.02028    0.00221
 29 Cu    0.01438   -0.01018   -0.00259
 30 Cu    0.00878   -0.00753    0.00652
 31 Cu    0.01867    0.01191   -0.01157
 32 Cu   -0.00628   -0.00870   -0.00147
 33 Cu    0.00393    0.00351   -0.00251
 34 Cu   -0.00579    0.00160    0.00001
 35 Cu   -0.00125   -0.01884   -0.00830
 36 Cu   -0.00425    0.00302   -0.00142
 37 Cu   -0.00719    0.00028    0.00298
 38 Cu   -0.01058   -0.00238    0.00921
 39 Cu   -0.00868    0.00020    0.01256
 40 Cu    0.00447   -0.01574   -0.00677
 41 Cu   -0.02333   -0.00516   -0.00424
 42 Cu    0.01005    0.01939    0.00750
 43 Cu    0.00591   -0.00483    0.00444
 44 Cu    0.00370    0.00352   -0.00418
 45 Cu    0.00206    0.00437   -0.00525
 46 Cu   -0.00030   -0.00619   -0.00015
 47 Cu   -0.00138   -0.00030   -0.00692
 48 Cu   -0.00697    0.00481   -0.00334
 49 Cu   -0.00761    0.00584   -0.00239
 50 Cu   -0.02937   -0.00379   -0.01718
 51 Cu    0.00049   -0.00345   -0.00232
 52 Cu   -0.00813   -0.00680   -0.00459
 53 Cu    0.00206    0.00386    0.00039
 54 Cl    0.01493    0.00256   -0.04034
 55 Cl   -0.01056   -0.00034    0.00136
 56 Cl   -0.00421    0.02543   -0.00357
 57 Cl    0.00980    0.00657   -0.01160
 58 Cl   -0.00405   -0.03614    0.03648
 59 Cl   -0.01124    0.00326   -0.00410
 60 Cl   -0.00924   -0.00312    0.02330
 61 Cl    0.01074   -0.07586   -0.09769
 62 Cl   -0.00189    0.04383    0.06078
 63 Cl   -0.00021    0.00058    0.02956
 64 Cl    0.00879    0.01841    0.00956
 65 Cl   -0.02446   -0.00039   -0.00195
 66 Cl    0.01343    0.01965   -0.00086
 67 Cl    0.00822    0.01365   -0.00288
 68 Cl    0.01702    0.00726    0.01579
 69 Cl   -0.02631    0.01355   -0.00997
 70 Cl   -0.03012   -0.01149    0.01762
 71 Cl   -0.01255    0.00467    0.00289

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.934418    1.886922    9.856567    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.571678    0.567543   11.808277    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.186776    0.564674   11.783734    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.875622    1.853783   13.670790    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.558680    0.551752   15.494274    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189032    0.539954   15.502678    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.859055    1.844844   17.337554    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.620897    0.540386   19.203192    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.238478    0.582908   19.289788    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.570706    3.157920   11.817021    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.541253    3.170226   15.496663    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.483948    3.166938   19.219771    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.173527    1.842315    9.972726    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.791284    0.564820   11.808720    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.099448    1.861623   13.658517    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.792229    0.554400   15.497203    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.086937    1.844804   17.372363    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.870028    0.526299   19.291702    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.571084    1.862498    9.866769    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.450203    4.501396    9.929221    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.171135    3.147365   11.784582    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.775921    3.155691   11.787845    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.477458    1.867679   13.656019    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.474852    4.472168   13.657401    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.169687    3.171954   15.511680    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.781954    3.158361   15.503643    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.475715    1.835341   17.366745    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.488913    4.479134   17.356800    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.112803    3.170818   19.134737    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.744965    3.180833   19.241766    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.809245    4.467883   10.001547    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.836332    7.093676    9.992251    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.528844    5.779481   11.818930    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.166398    5.786994   11.812155    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.866270    4.475869   13.659312    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.863945    7.096188   13.656217    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.553363    5.780855   15.497431    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.182327    5.786460   15.503730    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.844514    4.475055   17.342311    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.884710    7.098418   17.348852    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.554819    5.751521   19.177886    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.184826    5.774860   19.190166    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.034982    4.471011    9.949970    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.047710    7.076893    9.966203    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.751190    5.783953   11.779243    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.079298    4.472738   13.650797    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.096796    7.091390   13.645037    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.793462    5.787256   15.494358    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.068461    4.467532   17.375670    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.128441    7.098470   17.366882    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.830998    5.765859   19.231765    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.479764    7.073617    9.943062    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.486542    7.102609   13.658321    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.510397    7.109496   17.363626    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.905544    4.465085   20.841370    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.194755    4.218451    4.708828    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.440268    5.631851    4.689058    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.291055    1.794600   20.981550    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.854457    4.861885   23.291284    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.508058   -0.239463    5.019887    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.412367    5.810502    8.355973    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.218143    0.378327   26.245534    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.935034    7.189413   24.515857    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.529890    0.334364    8.284840    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.340647    5.945157    5.740876    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.293467    2.251535   20.931766    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.933318    3.221262   24.469143    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.069433    3.726841    8.176418    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.759347    0.507523    8.120225    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.450949    6.943165   20.881755    ( 0.0000,  0.0000,  0.0000)
  70 Cl    -0.143145    6.955671   21.031886    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.334964    3.073067    8.175363    ( 0.0000,  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 17:34:51 -4741.141770  -2.95
iter:   2 17:35:41 -4741.169932  -3.32  -2.64
iter:   3 17:36:30 -4740.985037c -4.06  -2.65
iter:   4 17:37:19 -4740.979714c -4.46  -3.16
iter:   5 17:38:08 -4740.978330c -5.01  -3.39
iter:   6 17:38:58 -4740.977741c -6.01  -3.51
iter:   7 17:39:46 -4740.978066c -5.01  -3.57
iter:   8 17:40:35 -4740.977585c -6.11  -3.85
iter:   9 17:41:24 -4740.977297c -5.78  -3.91
iter:  10 17:42:13 -4740.977131c -6.49  -4.08c
iter:  11 17:43:03 -4740.977075c -6.61  -4.14c
iter:  12 17:43:51 -4740.977044c -6.95  -4.38c
iter:  13 17:44:40 -4740.977047c -7.39  -4.58c
iter:  14 17:45:30 -4740.977047c -7.31  -4.68c
iter:  15 17:46:18 -4740.977044c -7.90c -4.93c

Converged after 15 iterations.

Dipole moment: (-24.794746, -33.659588, 0.040795) |e|*Ang

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

Kinetic:       +547.837581
Potential:     -571.089557
External:        +0.000000
XC:            -4716.693604
Entropy (-ST):   -0.550477
Local:           -0.756226
--------------------------
Free energy:   -4741.252283
Extrapolated:  -4740.977044

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.13679    1.96150
  0   359      0.30994    1.80038
  0   360      0.35792    1.69613
  0   361      0.55768    0.86183

  1   358      0.36658    1.67313
  1   359      0.40593    1.55091
  1   360      0.60185    0.65487
  1   361      0.68757    0.34243


Fermi level: 0.52987

No gap

Forces in eV/Ang:
  0 Cu    0.01058   -0.00347   -0.01026
  1 Cu   -0.00655   -0.00447   -0.00010
  2 Cu    0.00409    0.00399    0.01160
  3 Cu   -0.00140   -0.00002   -0.00241
  4 Cu   -0.00245   -0.00081    0.00583
  5 Cu   -0.00277   -0.00488    0.00379
  6 Cu    0.01172   -0.00099    0.01644
  7 Cu    0.00149    0.00674    0.00006
  8 Cu   -0.00716   -0.00572   -0.00307
  9 Cu    0.00043   -0.01297    0.00429
 10 Cu   -0.00304   -0.01110    0.02226
 11 Cu    0.01954    0.01948    0.00628
 12 Cu    0.02470    0.01073   -0.00618
 13 Cu    0.00562   -0.00420   -0.00663
 14 Cu    0.00497    0.00349    0.00036
 15 Cu    0.00260   -0.00182   -0.00912
 16 Cu   -0.00417   -0.01627    0.00499
 17 Cu    0.00233   -0.00431   -0.00066
 18 Cu    0.00036   -0.00108    0.00602
 19 Cu   -0.00295    0.00684    0.00821
 20 Cu   -0.00245   -0.00315   -0.00328
 21 Cu    0.00533   -0.00392    0.00144
 22 Cu   -0.00108   -0.00289    0.00196
 23 Cu    0.00657   -0.01561    0.01267
 24 Cu   -0.00126   -0.00599    0.00393
 25 Cu    0.01510   -0.00192    0.00493
 26 Cu    0.01458    0.00123    0.00262
 27 Cu   -0.00153    0.00380    0.00122
 28 Cu    0.00297    0.01046    0.00510
 29 Cu    0.01048    0.00557    0.00092
 30 Cu    0.01567   -0.01861   -0.00610
 31 Cu    0.01854    0.00890   -0.00493
 32 Cu   -0.00613   -0.00306   -0.00321
 33 Cu   -0.00098    0.00383   -0.00538
 34 Cu   -0.00979    0.00355   -0.00287
 35 Cu    0.00029   -0.01781    0.00531
 36 Cu   -0.01031   -0.00074    0.00971
 37 Cu   -0.00454    0.00774    0.01210
 38 Cu    0.00370    0.00390   -0.00889
 39 Cu   -0.00984    0.01069    0.01407
 40 Cu   -0.00269   -0.00722   -0.00237
 41 Cu   -0.01572    0.00510   -0.00515
 42 Cu    0.01681    0.02237    0.00843
 43 Cu    0.00412   -0.01022   -0.00107
 44 Cu   -0.00625   -0.00219    0.00450
 45 Cu    0.00340    0.00764    0.00240
 46 Cu   -0.00385   -0.00231    0.00635
 47 Cu    0.00092    0.00490    0.00075
 48 Cu   -0.01575   -0.01041   -0.00033
 49 Cu   -0.00608    0.01134    0.01025
 50 Cu   -0.02009   -0.00063   -0.01383
 51 Cu    0.00561   -0.00623   -0.00361
 52 Cu   -0.01040   -0.01206   -0.00600
 53 Cu    0.00175    0.00212   -0.00262
 54 Cl    0.01858    0.00727   -0.02004
 55 Cl   -0.00328    0.01847   -0.00280
 56 Cl   -0.00488    0.02217   -0.01164
 57 Cl    0.00284    0.00665   -0.01463
 58 Cl   -0.00586   -0.03294    0.02097
 59 Cl   -0.01541    0.00669   -0.01005
 60 Cl   -0.01892    0.00006    0.00774
 61 Cl    0.00859   -0.04463   -0.07163
 62 Cl   -0.00207    0.02761    0.01355
 63 Cl    0.00464    0.00245    0.01373
 64 Cl    0.01014   -0.00280   -0.01282
 65 Cl   -0.01724    0.00242   -0.00495
 66 Cl    0.01435    0.01058   -0.01113
 67 Cl    0.00397    0.01480   -0.00246
 68 Cl    0.01227    0.00278    0.00245
 69 Cl   -0.03731   -0.00352   -0.02320
 70 Cl   -0.02155   -0.00194    0.01218
 71 Cl   -0.01152    0.00195   -0.00935

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.942767    1.888853    9.855436    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.574798    0.568165   11.808078    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.189494    0.565364   11.786895    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.876220    1.855184   13.671963    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.560656    0.551026   15.493712    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191728    0.539070   15.501963    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.861991    1.843321   17.338576    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.627239    0.541359   19.206978    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.244407    0.584694   19.291593    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.572434    3.157236   11.818437    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.539920    3.169793   15.498423    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.483659    3.167007   19.218091    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.181015    1.844929    9.972376    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.795809    0.563802   11.809250    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.101005    1.861368   13.658104    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.794964    0.553287   15.495831    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.090298    1.843606   17.371141    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.877353    0.525136   19.286262    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.577647    1.861649    9.873559    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.452331    4.500725    9.927274    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.173009    3.148317   11.785508    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.778289    3.156684   11.788259    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.479284    1.867915   13.655811    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.474760    4.472028   13.658799    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.168669    3.171625   15.513094    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.781653    3.157486   15.504165    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.478977    1.833991   17.366066    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.487205    4.480010   17.356846    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.112071    3.172623   19.130165    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.743667    3.177621   19.241258    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.813410    4.466792   10.003965    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.840965    7.094232    9.991596    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.531153    5.778362   11.819100    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.169842    5.788311   11.811618    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.865739    4.476713   13.659306    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.866648    7.094293   13.655143    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.551474    5.781262   15.496516    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.180862    5.787169   15.504617    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.840426    4.475150   17.340469    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.884085    7.099194   17.348945    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.550400    5.749125   19.174625    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.179454    5.777308   19.186982    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.038843    4.473061    9.948810    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.051203    7.076650    9.969893    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.753614    5.782885   11.779104    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.079149    4.472353   13.650971    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.098990    7.090461   13.644625    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.792597    5.787330   15.492907    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.063773    4.467688   17.374689    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.126670    7.097735   17.366656    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.821961    5.765607   19.232529    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.484130    7.073090    9.944680    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.488025    7.102565   13.657911    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.511153    7.109662   17.364425    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.900166    4.466927   20.829665    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.182134    4.213000    4.716506    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.439399    5.639165    4.700345    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.298765    1.796538   20.979904    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.855501    4.861230   23.302505    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.509961   -0.232105    5.028453    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.404795    5.808612    8.359630    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.231283    0.356653   26.231421    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.930139    7.180952   24.499919    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.530821    0.331968    8.289752    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.342547    5.946008    5.736253    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.282569    2.254295   20.934046    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.937802    3.220164   24.476764    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.068521    3.737018    8.171699    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.758060    0.512318    8.125458    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.435993    6.947658   20.884358    ( 0.0000,  0.0000,  0.0000)
  70 Cl    -0.160440    6.955691   21.025914    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.328039    3.071384    8.175260    ( 0.0000,  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 17:48:56 -4740.989529  -3.34
iter:   2 17:49:44 -4740.986437  -4.60  -3.24
iter:   3 17:50:33 -4740.990581c -4.82  -3.30
iter:   4 17:51:21 -4740.981959c -4.73  -3.22
iter:   5 17:52:10 -4740.980719c -5.84  -3.56
iter:   6 17:52:59 -4740.981199c -5.08  -3.74
iter:   7 17:53:48 -4740.981010c -6.41  -3.93
iter:   8 17:54:37 -4740.980412c -5.51  -4.05c
iter:   9 17:55:26 -4740.980375c -6.64  -4.37c
iter:  10 17:56:15 -4740.980377c -7.05  -4.51c
iter:  11 17:57:04 -4740.980376c -7.73c -4.62c

Converged after 11 iterations.

Dipole moment: (-25.127829, -34.252503, 0.041385) |e|*Ang

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

Kinetic:       +548.609752
Potential:     -571.687322
External:        +0.000000
XC:            -4716.876069
Entropy (-ST):   -0.550191
Local:           -0.751641
--------------------------
Free energy:   -4741.255471
Extrapolated:  -4740.980376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.14017    1.96131
  0   359      0.31254    1.80089
  0   360      0.36014    1.69786
  0   361      0.56009    0.86419

  1   358      0.37004    1.67156
  1   359      0.40962    1.54813
  1   360      0.60566    0.65083
  1   361      0.68897    0.34670


Fermi level: 0.53276

No gap

Forces in eV/Ang:
  0 Cu    0.00666   -0.00840   -0.00854
  1 Cu   -0.00359   -0.00361    0.00230
  2 Cu    0.00257    0.00056    0.00247
  3 Cu    0.00416   -0.00387   -0.00337
  4 Cu   -0.00035    0.00061    0.00455
  5 Cu   -0.00781   -0.00019    0.00088
  6 Cu    0.00522   -0.00264    0.00526
  7 Cu   -0.00310    0.01020   -0.00915
  8 Cu   -0.00493   -0.00968    0.00296
  9 Cu    0.00043   -0.00886   -0.00331
 10 Cu    0.00265   -0.01074    0.01118
 11 Cu    0.00647    0.00757   -0.00263
 12 Cu    0.01470    0.01496   -0.01037
 13 Cu    0.00349   -0.00138   -0.00452
 14 Cu    0.00406    0.00195    0.00333
 15 Cu   -0.00235    0.00089   -0.01060
 16 Cu   -0.00343   -0.01155    0.00877
 17 Cu   -0.01514   -0.01511    0.02256
 18 Cu   -0.00284   -0.00071   -0.00654
 19 Cu   -0.00170    0.00335    0.00676
 20 Cu    0.00124   -0.00276   -0.00069
 21 Cu    0.00790   -0.00382   -0.00169
 22 Cu   -0.00266   -0.00245    0.00352
 23 Cu    0.00395   -0.01574    0.00849
 24 Cu    0.00339   -0.00412   -0.00381
 25 Cu    0.01302   -0.00129   -0.00197
 26 Cu    0.01044    0.00489   -0.00199
 27 Cu   -0.00289   -0.00006   -0.00524
 28 Cu    0.01805   -0.00001    0.00644
 29 Cu    0.00728    0.01019    0.01257
 30 Cu    0.00929   -0.01562   -0.01342
 31 Cu    0.00067   -0.00076    0.00646
 32 Cu   -0.00257    0.00087   -0.00334
 33 Cu   -0.00473   -0.00439   -0.00325
 34 Cu   -0.00331   -0.00177    0.00073
 35 Cu   -0.00260   -0.00965    0.00761
 36 Cu   -0.00514   -0.00319    0.01202
 37 Cu    0.00004    0.00343    0.00641
 38 Cu    0.00950    0.00492   -0.01557
 39 Cu   -0.00745    0.00758    0.00391
 40 Cu   -0.02036    0.01472    0.00179
 41 Cu   -0.00484    0.00682   -0.00860
 42 Cu    0.00350    0.00036    0.01223
 43 Cu   -0.00028    0.00420   -0.00325
 44 Cu   -0.01170   -0.00176    0.01150
 45 Cu    0.00527    0.00601    0.00207
 46 Cu   -0.00509    0.00143    0.00291
 47 Cu   -0.00212    0.00392    0.00287
 48 Cu   -0.00990   -0.01268    0.00423
 49 Cu   -0.00174    0.01055    0.01053
 50 Cu   -0.00207    0.00194   -0.00520
 51 Cu    0.00841   -0.00427   -0.00032
 52 Cu   -0.00960   -0.01120   -0.00636
 53 Cu   -0.00045    0.00608   -0.00925
 54 Cl    0.00122    0.01499    0.03930
 55 Cl   -0.01331    0.02308    0.00747
 56 Cl   -0.00339   -0.00342   -0.00964
 57 Cl   -0.00419    0.01798   -0.00731
 58 Cl   -0.00916    0.00260    0.00891
 59 Cl   -0.01425    0.00485   -0.00432
 60 Cl    0.00556    0.01320   -0.00267
 61 Cl    0.02512    0.00213    0.04035
 62 Cl   -0.00373   -0.01024   -0.03638
 63 Cl    0.01214    0.01515   -0.01172
 64 Cl    0.00738   -0.01016   -0.01730
 65 Cl    0.00707    0.00817   -0.01104
 66 Cl    0.01853   -0.00322    0.01332
 67 Cl    0.00554    0.00732    0.00941
 68 Cl    0.02205    0.00257    0.01703
 69 Cl   -0.01807   -0.02342   -0.01408
 70 Cl    0.00650   -0.00296   -0.01857
 71 Cl    0.01123   -0.00286    0.01678

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.948893    1.889647    9.852479    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.577468    0.568444   11.807151    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191603    0.565667   11.787412    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.877504    1.855255   13.671070    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.562437    0.550687   15.493139    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192830    0.538361   15.501617    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.864744    1.842161   17.338852    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.632743    0.543659   19.209316    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.249522    0.585264   19.291757    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574261    3.156133   11.817855    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.539202    3.168111   15.498805    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.484736    3.166918   19.216495    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.187591    1.846853    9.971084    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.799670    0.563702   11.809663    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.102561    1.861617   13.657857    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.796570    0.551973   15.493268    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.092436    1.841431   17.370941    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.881918    0.522810   19.284369    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.581957    1.861383    9.878013    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.453906    4.499818    9.926053    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.174304    3.148741   11.784634    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.780576    3.156677   11.787795    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.479897    1.867777   13.655002    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.474516    4.470466   13.659700    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.168436    3.170974   15.512464    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.782183    3.156631   15.503192    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.483174    1.833760   17.364607    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.485402    4.480834   17.356490    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.112241    3.175384   19.128633    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.743662    3.176909   19.243779    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.816695    4.465684   10.003287    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.843439    7.095160    9.992824    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.532704    5.778208   11.818825    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.172222    5.788836   11.809901    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.865503    4.476888   13.658510    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.869448    7.092370   13.654696    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.549317    5.780146   15.496493    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.180044    5.788155   15.505533    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.838365    4.474787   17.337089    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.882834    7.100552   17.348722    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.544717    5.746964   19.169852    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.173146    5.778598   19.185669    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.041696    4.474271    9.950049    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.053324    7.076799    9.971136    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.753819    5.782112   11.779264    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.079267    4.472712   13.649875    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.100405    7.090383   13.644001    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.791456    5.787396   15.491805    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.058484    4.464953   17.374364    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.124690    7.097285   17.366893    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.815148    5.765415   19.234392    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.487807    7.071581    9.942768    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.489082    7.101564   13.656382    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.511041    7.110389   17.364889    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.892554    4.467930   20.831668    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.174884    4.211126    4.724164    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.437123    5.643053    4.700474    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.309290    1.799710   20.977867    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.854817    4.856950   23.316106    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.508865   -0.228125    5.028579    ( 0.0000,  0.0000,  0.0000)
  60 Cl     8.402936    5.810874    8.361045    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.244573    0.336454   26.238311    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.924469    7.178793   24.494558    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.531544    0.330656    8.290348    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.343730    5.946880    5.735481    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.275783    2.259720   20.934019    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.942482    3.217484   24.490725    ( 0.0000,  0.0000,  0.0000)
  67 Cl     3.071046    3.747629    8.167923    ( 0.0000,  0.0000,  0.0000)
  68 Cl     3.761523    0.519026    8.129934    ( 0.0000,  0.0000,  0.0000)
  69 Cl     4.424011    6.947208   20.885153    ( 0.0000,  0.0000,  0.0000)
  70 Cl    -0.170331    6.958721   21.016889    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.327818    3.070201    8.177245    ( 0.0000,  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 17:58:22 -4740.986124  -3.56
iter:   2 17:59:11 -4740.985662  -4.80  -3.38
iter:   3 17:59:59 -4740.986746c -5.27  -3.44
iter:   4 18:01:03 -4740.983347c -4.93  -3.36
iter:   5 18:01:52 -4740.982868c -6.14  -3.76
iter:   6 18:02:41 -4740.983402c -5.22  -3.86
iter:   7 18:03:30 -4740.983022c -6.45  -4.08c
iter:   8 18:04:19 -4740.982767c -5.89  -4.25c
iter:   9 18:05:08 -4740.982721c -6.90  -4.34c
iter:  10 18:05:57 -4740.982707c -7.26  -4.45c
iter:  11 18:07:14 -4740.982703c -7.07  -4.59c
iter:  12 18:08:09 -4740.982697c -7.92c -4.89c

Converged after 12 iterations.

Dipole moment: (-25.466067, -34.530514, 0.039517) |e|*Ang

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

Kinetic:       +548.890537
Potential:     -571.914608
External:        +0.000000
XC:            -4716.928873
Entropy (-ST):   -0.549800
Local:           -0.754853
--------------------------
Free energy:   -4741.257597
Extrapolated:  -4740.982697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      0.14287    1.96121
  0   359      0.31394    1.80270
  0   360      0.36257    1.69779
  0   361      0.56236    0.86487

  1   358      0.37252    1.67138
  1   359      0.41109    1.55141
  1   360      0.60907    0.64644
  1   361      0.69136    0.34676


Fermi level: 0.53517

No gap

Forces in eV/Ang:
  0 Cu    0.00460   -0.01325   -0.00512
  1 Cu   -0.00155   -0.00562    0.00382
  2 Cu    0.00293   -0.00340    0.00051
  3 Cu    0.00342   -0.00558    0.00267
  4 Cu   -0.00097    0.00016    0.00543
  5 Cu   -0.00620    0.00212    0.00062
  6 Cu    0.00457    0.00242    0.00518
  7 Cu   -0.00662    0.00790   -0.01259
  8 Cu   -0.00894   -0.00327    0.00180
  9 Cu    0.00422   -0.00156   -0.00245
 10 Cu    0.00666   -0.00608    0.01045
 11 Cu    0.00902    0.00722   -0.00260
 12 Cu    0.01095    0.00795   -0.00641
 13 Cu    0.00180   -0.00136    0.00088
 14 Cu    0.00461   -0.00201    0.00391
 15 Cu   -0.00345    0.00150   -0.00225
 16 Cu   -0.00099   -0.00516    0.00999
 17 Cu   -0.01110   -0.00351    0.01332
 18 Cu    0.00308    0.00406   -0.00338
 19 Cu    0.00453    0.00499    0.00880
 20 Cu    0.00391   -0.00289    0.00390
 21 Cu    0.00716   -0.00304    0.00331
 22 Cu    0.00186   -0.00417    0.00506
 23 Cu    0.00399   -0.00854    0.00537
 24 Cu    0.00444   -0.00324    0.00187
 25 Cu    0.01077   -0.00092    0.00097
 26 Cu    0.00301    0.00819    0.00228
 27 Cu   -0.00479   -0.00322   -0.00228
 28 Cu    0.00947   -0.00075    0.00198
 29 Cu    0.00752    0.00776    0.00496
 30 Cu   -0.00042   -0.01083   -0.01155
 31 Cu   -0.00021   -0.00406    0.00168
 32 Cu   -0.00001   -0.00046   -0.00223
 33 Cu   -0.00873   -0.00912    0.00248
 34 Cu   -0.00114   -0.00373    0.00716
 35 Cu   -0.00846   -0.00360    0.00856
 36 Cu   -0.00183   -0.00095    0.01409
 37 Cu    0.00023   -0.00086    0.00477
 38 Cu    0.00928    0.00482   -0.00267
 39 Cu   -0.00303    0.00011   -0.00103
 40 Cu   -0.00936    0.00716    0.00557
 41 Cu   -0.00805    0.00224   -0.00887
 42 Cu    0.00067   -0.00193    0.00807
 43 Cu    0.00089    0.00191    0.00157
 44 Cu   -0.00556    0.00087    0.01042
 45 Cu    0.00663    0.00285    0.00690
 46 Cu   -0.00439   -0.00042    0.00303
 47 Cu   -0.00110    0.00212    0.00690
 48 Cu   -0.00108   -0.00638    0.00194
 49 Cu    0.00121    0.00894    0.00119
 50 Cu    0.00045    0.00169   -0.01297
 51 Cu    0.00155    0.00089    0.00382
 52 Cu   -0.00816   -0.00751    0.00069
 53 Cu   -0.00358    0.00263   -0.00804
 54 Cl   -0.00124    0.01780    0.00894
 55 Cl   -0.00645    0.00560   -0.00622
 56 Cl   -0.00334    0.00431   -0.01456
 57 Cl   -0.00139    0.01076   -0.01691
 58 Cl   -0.01288    0.00393   -0.00600
 59 Cl   -0.01669    0.01207   -0.00676
 60 Cl   -0.00387    0.00682   -0.00630
 61 Cl    0.01632   -0.01976   -0.01522
 62 Cl   -0.00202    0.00764   -0.01927
 63 Cl    0.00878    0.01122   -0.01625
 64 Cl    0.00796    0.00057   -0.00633
 65 Cl    0.00487   -0.00115    0.00571
 66 Cl    0.01600   -0.01204    0.00610
 67 Cl    0.00274    0.00480   -0.00299
 68 Cl    0.00256    0.00342   -0.00380
 69 Cl   -0.01558   -0.01906   -0.01006
 70 Cl   -0.01164   -0.00811    0.00970
 71 Cl    0.00957    0.00423    0.00588

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   418.281   418.277   0.4% |
 Symmetrize density:                         0.004     0.004   0.0% |
Forces:                                   1894.983  1894.983   1.9% ||
Hamiltonian:                               642.713     1.380   0.0% |
 Atomic:                                    26.959     6.575   0.0% |
  XC Correction:                            20.384    20.384   0.0% |
 Calculate atomic Hamiltonians:            181.804   181.804   0.2% |
 Communicate:                                7.398     7.398   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.455     0.455   0.0% |
 XC 3D grid:                               424.716    62.157   0.1% |
  VdW-DF integral:                         362.559    18.048   0.0% |
   Convolution:                             27.040    27.040   0.0% |
   FFT:                                     13.815    13.815   0.0% |
   gather:                                 108.276   108.276   0.1% |
   hmm1:                                     8.237     8.237   0.0% |
   hmm2:                                    20.310    20.310   0.0% |
   iFFT:                                    15.007    15.007   0.0% |
   potential:                              146.871     2.063   0.0% |
    collect:                                21.292    21.292   0.0% |
    p1:                                     70.794    70.794   0.1% |
    p2:                                     30.786    30.786   0.0% |
    sum:                                    21.937    21.937   0.0% |
   splines:                                  4.955     4.955   0.0% |
LCAO initialization:                       274.112     0.550   0.0% |
 LCAO eigensolver:                          15.679     0.002   0.0% |
  Blacs Orbital Layouts:                     0.803     0.001   0.0% |
   General diagonalize:                      0.787     0.787   0.0% |
   Redistribute coefs:                       0.009     0.009   0.0% |
   Send coefs to domains:                    0.006     0.006   0.0% |
  Calculate projections:                     0.010     0.010   0.0% |
  Distribute overlap matrix:                14.384     0.001   0.0% |
   Scalapack redistribute:                   0.024     0.024   0.0% |
   blocked summation:                       14.359    14.359   0.0% |
  Potential matrix:                          0.323     0.323   0.0% |
  SparseAtomicCorrection:                    0.018     0.018   0.0% |
  Sum over cells:                            0.139     0.139   0.0% |
 LCAO to grid:                             254.806   254.806   0.3% |
 Set positions (LCAO WFS):                   3.077     0.013   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:                                    0.477     0.477   0.0% |
  Scalapack redistribute:                    0.045     0.045   0.0% |
  blocked summation:                         2.359     2.359   0.0% |
  mktci:                                     0.178     0.178   0.0% |
PWDescriptor:                                0.713     0.713   0.0% |
Redistribute:                                0.223     0.223   0.0% |
SCF-cycle:                               94389.782  2180.140   2.2% ||
 Davidson:                               71400.947 18498.596  18.8% |-------|
  Apply H:                                6799.266  6679.017   6.8% |--|
   HMM T:                                  120.248   120.248   0.1% |
  Subspace diag:                         12039.097     0.377   0.0% |
   calc_h_matrix:                         8718.708  2064.126   2.1% ||
    Apply H:                              6654.582  6531.836   6.6% |--|
     HMM T:                                122.745   122.745   0.1% |
   diagonalize:                            416.625   416.625   0.4% |
   rotate_psi:                            2903.387  2903.387   3.0% ||
  calc. matrices:                        26268.657 12904.827  13.1% |----|
   Apply H:                              13363.830 13125.448  13.4% |----|
    HMM T:                                 238.382   238.382   0.2% |
  diagonalize:                            2352.785  2352.785   2.4% ||
  rotate_psi:                             5442.547  5442.547   5.5% |-|
 Density:                                 8008.933     0.077   0.0% |
  Atomic density matrices:                  22.983    22.983   0.0% |
  Mix:                                    4276.288  4276.288   4.4% |-|
  Multipole moments:                         1.541     1.541   0.0% |
  Pseudo density:                         3708.044  3707.977   3.8% |-|
   Symmetrize density:                       0.067     0.067   0.0% |
 Hamiltonian:                            12434.085    27.129   0.0% |
  Atomic:                                  536.524   138.868   0.1% |
   XC Correction:                          397.656   397.656   0.4% |
  Calculate atomic Hamiltonians:          3627.824  3627.824   3.7% ||
  Communicate:                             130.300   130.300   0.1% |
  Poisson:                                   9.094     9.094   0.0% |
  XC 3D grid:                             8103.213  1123.220   1.1% |
   VdW-DF integral:                       6979.993   353.924   0.4% |
    Convolution:                           529.461   529.461   0.5% |
    FFT:                                   282.091   282.091   0.3% |
    gather:                               2131.188  2131.188   2.2% ||
    hmm1:                                  163.517   163.517   0.2% |
    hmm2:                                  402.731   402.731   0.4% |
    iFFT:                                  289.695   289.695   0.3% |
    potential:                            2827.370    37.749   0.0% |
     collect:                              397.253   397.253   0.4% |
     p1:                                  1377.738  1377.738   1.4% ||
     p2:                                   575.601   575.601   0.6% |
     sum:                                  439.029   439.029   0.4% |
    splines:                                 0.017     0.017   0.0% |
 Orthonormalize:                           365.676     0.033   0.0% |
  calc_s_matrix:                            49.718    49.718   0.1% |
  inverse-cholesky:                         20.642    20.642   0.0% |
  projections:                             220.686   220.686   0.2% |
  rotate_psi_s:                             74.598    74.598   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     638.452   638.452   0.6% |
-------------------------------------------------------------------
Total:                                             98259.261 100.0%

Memory usage: 1.43 GiB
Date: Tue Oct 18 18:08:29 2022
