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

User:   thorkong@node065.cluster
Date:   Mon Oct 17 14:45:29 2022
Arch:   x86_64
Pid:    96010
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: -2606927.690960

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: 253.01 MiB
  Calculator: 920.59 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: 860.70 MiB
      Arrays psit_nG: 404.93 MiB
      Eigensolver: 436.68 MiB
      Projections: 1.85 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: 68
Number of atomic orbitals: 992
Number of bands in calculation: 420
Number of valence electrons: 692
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                     
                                     
                                     
                                     
            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            
                                     
                                     
                                     
                                     

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)

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 14:51:11 -5001.476502
iter:   2 14:52:01 -4745.019318  +0.92  -0.71
iter:   3 14:52:50 -4626.902646  -0.12  -1.00
iter:   4 14:53:39 -4616.188024  -1.12  -1.26
iter:   5 14:54:27 -4602.618938  -1.45  -1.34
iter:   6 14:55:15 -4589.768346  -1.53  -1.44
iter:   7 14:56:04 -4587.035813  -2.25  -1.56
iter:   8 14:56:52 -4586.736689  -2.70  -1.60
iter:   9 14:57:40 -4586.308988  -2.15  -1.66
iter:  10 14:58:33 -4588.547064  -2.35  -1.87
iter:  11 14:59:22 -4585.892743  -3.11  -1.81
iter:  12 15:00:14 -4585.060874  -2.15  -1.94
iter:  13 15:01:03 -4584.952744  -3.23  -2.26
iter:  14 15:01:52 -4584.885482c -2.89  -2.47
iter:  15 15:02:41 -4584.812227c -3.80  -2.51
iter:  16 15:03:30 -4584.816306c -3.95  -2.70
iter:  17 15:04:19 -4584.799767c -4.59  -2.74
iter:  18 15:05:09 -4584.783914c -4.37  -2.93
iter:  19 15:05:58 -4584.781345c -4.55  -2.93
iter:  20 15:06:47 -4584.782386c -4.57  -3.02
iter:  21 15:07:36 -4584.779264c -5.56  -3.24
iter:  22 15:08:25 -4584.778403c -4.96  -3.23
iter:  23 15:09:15 -4584.777849c -5.53  -3.35
iter:  24 15:10:04 -4584.777155c -5.39  -3.42
iter:  25 15:10:54 -4584.775684c -5.85  -3.53
iter:  26 15:11:44 -4584.775582c -6.32  -3.77
iter:  27 15:12:33 -4584.775956c -7.15  -3.85
iter:  28 15:13:23 -4584.775869c -6.68  -3.88
iter:  29 15:14:13 -4584.775911c -7.20  -4.01c
iter:  30 15:15:02 -4584.775610c -6.40  -4.09c
iter:  31 15:15:52 -4584.775804c -7.48c -4.44c

Converged after 31 iterations.

Dipole moment: (-9.935134, -39.573037, 0.111177) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +651.771393
Potential:     -644.625329
External:        +0.000000
XC:            -4590.863144
Entropy (-ST):   -0.802256
Local:           -0.657596
--------------------------
Free energy:   -4585.176932
Extrapolated:  -4584.775804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.10439    1.79195
  0   345      0.20633    1.51310
  0   346      0.33180    0.93967
  0   347      0.41566    0.55398

  1   344      0.23742    1.38974
  1   345      0.32213    0.98797
  1   346      0.38400    0.68922
  1   347      0.41791    0.54503


Fermi level: 0.31972

No gap

Forces in eV/Ang:
  0 Cu    0.20104   -0.17696    0.31772
  1 Cu    0.03696   -0.01594    0.20059
  2 Cu    0.02769   -0.07125    0.04676
  3 Cu    0.01815    0.00084   -0.00411
  4 Cu    0.01435    0.01791   -0.06061
  5 Cu    0.01080    0.01451   -0.05022
  6 Cu    0.01643   -0.04959   -0.35432
  7 Cu    0.02295   -0.73460   -0.49865
  8 Cu   -0.21439    0.05140   -1.20412
  9 Cu   -0.11183    0.00190    0.11190
 10 Cu   -0.01104   -0.02844   -0.06630
 11 Cu    0.23232    0.79986   -0.49174
 12 Cu   -0.33683    0.06760   -0.28710
 13 Cu   -0.06878   -0.09129    0.10050
 14 Cu   -0.03136   -0.00941    0.07967
 15 Cu   -0.02664   -0.02891   -0.03034
 16 Cu   -0.08456   -0.01189   -0.33363
 17 Cu    0.21414    0.53324   -3.02602
 18 Cu    0.13580    0.17289   -0.07301
 19 Cu    0.10808   -1.52130    1.89766
 20 Cu    0.04306    0.03548    0.04167
 21 Cu    0.06001    0.06114   -0.10447
 22 Cu    0.01060    0.01627    0.10251
 23 Cu   -0.01272   -0.01538   -0.00268
 24 Cu    0.01422    0.01983   -0.00011
 25 Cu   -0.00008    0.02223   -0.03901
 26 Cu    0.07169   -0.04540   -0.30100
 27 Cu   -0.05199   -0.03090   -0.07034
 28 Cu   -0.14061    1.47935   -1.99091
 29 Cu   -0.08388    0.21417   -1.31132
 30 Cu    0.11504   -0.49851    0.73848
 31 Cu   -0.18797    0.46871    1.13030
 32 Cu    0.07576    0.01502    0.33056
 33 Cu   -0.07436    0.04131    0.29260
 34 Cu   -0.00074   -0.02244    0.02293
 35 Cu    0.02510    0.02651    0.03251
 36 Cu    0.03542    0.01038   -0.07638
 37 Cu   -0.01456   -0.01918   -0.10100
 38 Cu   -0.05448   -0.05859    0.11976
 39 Cu    0.10856    0.08327   -0.14421
 40 Cu    0.37199   -0.26327    0.04760
 41 Cu   -0.19253   -0.23988    0.04648
 42 Cu   -0.20667   -0.77689    0.47091
 43 Cu   -0.00953    0.78609    0.44427
 44 Cu   -0.01195    0.05117    0.34163
 45 Cu    0.00949    0.03109    0.06264
 46 Cu   -0.01516   -0.01554    0.05108
 47 Cu   -0.01700   -0.00282    0.01154
 48 Cu    0.11013    0.01176   -0.11873
 49 Cu   -0.04677    0.00846   -0.29030
 50 Cu   -0.16885   -0.09182   -1.18176
 51 Cu    0.22725    0.34689    0.88943
 52 Cu   -0.00932   -0.01505    0.05746
 53 Cu   -0.05827    0.07645   -0.11092
 54 Cl   -1.93079    2.44764    0.22219
 55 Cl    1.56446   -2.04178   -0.12199
 56 Cl    0.32783   -1.62362   -1.52790
 57 Cl    0.30277    0.02556    1.19086
 58 Cl   -2.59348   -0.55337    1.62383
 59 Cl   -3.59972    3.06450   -0.34068
 60 Cl   -0.24084   -0.09257   -1.17059
 61 Cl   -0.28746    2.43078    2.07665
 62 Cl    2.56924   -4.45112    2.30366
 63 Cl    3.55153    1.10959   -0.69266
 64 Cl   -0.10257    0.89874   -2.35900
 65 Cl    0.08348   -1.34101    2.36777
 66 Cl    1.82698   -0.28061    1.43354
 67 Cl   -1.54319   -0.21741   -0.67902

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.859013    1.835802   10.056050    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.573361    0.517771   11.861862    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.209352    0.546924   11.828419    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885689    1.836638   13.699459    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579830    0.527462   15.558795    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185820    0.523023   15.554185    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.901652    1.852814   17.412030    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.576721    0.535813   19.189052    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.180697    0.490458   19.167722    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.570603    3.144700   11.850450    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575524    3.142775   15.549972    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.554599    3.174295   19.188675    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.135108    1.824077   10.033426    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.791558    0.537535   11.823974    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112966    1.831583   13.697602    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808036    0.522891   15.555636    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.110097    1.826639   17.385124    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.815484    0.545726   19.110371    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.498886    1.769371    9.929496    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.499984    4.471240    9.998459    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.209198    3.149205   11.832318    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.793563    3.141492   11.827701    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501480    1.833675   13.709062    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499834    4.450796   13.700279    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191524    3.143877   15.550165    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806711    3.143550   15.550840    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.486366    1.847168   17.420068    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.481730    4.445619   17.417720    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.190120    3.122735   19.250058    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.837820    3.134630   19.163320    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.854721    4.449717   10.067786    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.876781    7.084097   10.072631    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.580858    5.768151   11.865421    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.204689    5.747482   11.831068    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884372    4.450915   13.699324    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883031    7.071575   13.695347    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578396    5.762824   15.553225    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189683    5.760652   15.541451    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.898015    4.453203   17.423672    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.901242    7.056665   17.424991    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.557626    5.763403   19.208883    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.190516    5.823702   19.319617    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.137651    4.421275   10.061843    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.114923    7.060923   10.059800    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.789860    5.742188   11.838705    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115746    4.451742   13.700545    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111455    7.067200   13.691640    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805590    5.757752   15.551468    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.120600    4.450195   17.400044    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.117449    7.076404   17.385640    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.833654    5.749335   19.164225    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.510910    7.118442   10.072302    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505523    7.071679   13.696940    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.480916    7.048062   17.419960    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.042570    4.540517   21.210783    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.635865    3.071219    8.043831    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.878687    5.709780    8.182770    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.571879    1.854803   21.048737    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.748128    7.020160   21.065702    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.965457    0.476782    8.045014    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.121573    5.737648    8.203004    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.814132    1.913227   21.087600    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.652363    7.195832   21.088254    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.826037    0.445141    8.045415    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.494943    5.786101    8.157030    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.195698    1.792781   21.094234    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.897160    4.423394   21.061853    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.728683    3.078867    8.129407    ( 0.0000,  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 15:17:12 -4600.620603  -1.13
iter:   2 15:18:02 -4591.232019  -1.68  -1.71
iter:   3 15:18:51 -4590.446525  -2.76  -2.02
iter:   4 15:19:40 -4589.726700  -3.83  -2.06
iter:   5 15:20:30 -4589.380148  -2.97  -2.20
iter:   6 15:21:19 -4589.492401  -2.68  -2.30
iter:   7 15:22:08 -4589.158969c -3.63  -2.35
iter:   8 15:22:57 -4589.176729c -3.64  -2.54
iter:   9 15:23:46 -4589.112707c -3.39  -2.55
iter:  10 15:24:35 -4589.044033c -4.24  -2.64
iter:  11 15:25:24 -4589.020411c -4.15  -2.80
iter:  12 15:26:14 -4589.041276c -4.33  -2.89
iter:  13 15:27:03 -4589.003721c -4.54  -2.83
iter:  14 15:27:52 -4588.997863c -5.28  -3.11
iter:  15 15:28:41 -4589.001830c -4.77  -3.25
iter:  16 15:29:30 -4588.989684c -5.05  -3.12
iter:  17 15:30:19 -4588.990602c -5.90  -3.65
iter:  18 15:31:08 -4588.989777c -6.13  -3.76
iter:  19 15:31:58 -4588.989734c -5.96  -3.83
iter:  20 15:32:51 -4588.990104c -6.82  -4.09c
iter:  21 15:33:40 -4588.990244c -6.22  -4.12c
iter:  22 15:34:28 -4588.990125c -7.20  -4.33c
iter:  23 15:35:18 -4588.989977c -7.69c -4.44c

Converged after 23 iterations.

Dipole moment: (-16.008944, -39.392203, 0.058226) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +604.876327
Potential:     -609.392727
External:        +0.000000
XC:            -4583.485584
Entropy (-ST):   -0.772776
Local:           -0.601605
--------------------------
Free energy:   -4589.376365
Extrapolated:  -4588.989977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.02340    1.82126
  0   345      0.10463    1.47812
  0   346      0.21740    0.95669
  0   347      0.33658    0.43564

  1   344      0.15087    1.28153
  1   345      0.20824    1.00248
  1   346      0.26750    0.71433
  1   347      0.30629    0.54753


Fermi level: 0.20874

No gap

Forces in eV/Ang:
  0 Cu    0.12893   -0.09213    0.14412
  1 Cu    0.00824    0.04942    0.21617
  2 Cu    0.05226   -0.00652    0.13393
  3 Cu    0.02099    0.00442    0.00096
  4 Cu    0.01551    0.01051   -0.07763
  5 Cu    0.00208    0.00958   -0.06860
  6 Cu   -0.04321   -0.03813   -0.31338
  7 Cu   -0.03669   -0.30505   -0.11495
  8 Cu   -0.04519    0.06464   -0.35195
  9 Cu   -0.10164   -0.06142    0.14079
 10 Cu   -0.00454   -0.01358   -0.07942
 11 Cu    0.18364    0.31737   -0.13228
 12 Cu   -0.22463    0.00097   -0.34940
 13 Cu   -0.06475   -0.00773    0.18143
 14 Cu   -0.03408   -0.00490    0.06099
 15 Cu   -0.01735   -0.02965   -0.04927
 16 Cu    0.07850    0.06266   -0.37441
 17 Cu    0.05814   -0.17878   -0.02396
 18 Cu    0.09590    0.10960   -0.00753
 19 Cu    0.07836   -0.55885    0.38029
 20 Cu    0.01110   -0.04501    0.13369
 21 Cu    0.07989   -0.02647    0.04863
 22 Cu    0.01076    0.01799    0.07533
 23 Cu   -0.00682   -0.02576    0.01374
 24 Cu    0.00398    0.02817   -0.01921
 25 Cu    0.00247    0.03195   -0.04874
 26 Cu   -0.02696    0.01824   -0.37761
 27 Cu   -0.05155    0.03458   -0.19232
 28 Cu   -0.09105    0.53964   -0.31434
 29 Cu   -0.10524    0.12251   -0.62450
 30 Cu    0.10471   -0.22978    0.39614
 31 Cu   -0.07317    0.20206    0.11474
 32 Cu    0.01536   -0.00897    0.25243
 33 Cu   -0.05322    0.04402    0.24020
 34 Cu   -0.00172   -0.03202    0.03357
 35 Cu    0.01915    0.02971    0.04383
 36 Cu    0.03920    0.00181   -0.06252
 37 Cu   -0.01364   -0.02323   -0.07829
 38 Cu   -0.07158    0.02670   -0.05570
 39 Cu    0.11939   -0.02964   -0.23944
 40 Cu    0.24002   -0.02865    0.22013
 41 Cu   -0.11515   -0.13595    0.00150
 42 Cu   -0.16846   -0.32610    0.13170
 43 Cu    0.01807    0.32098    0.10324
 44 Cu    0.02783    0.05277    0.27415
 45 Cu    0.00535    0.01833    0.07544
 46 Cu   -0.01556   -0.00533    0.06735
 47 Cu   -0.02230   -0.00940   -0.00200
 48 Cu    0.13254    0.05003   -0.20020
 49 Cu   -0.03082   -0.07372   -0.31126
 50 Cu   -0.10612   -0.02335   -0.36916
 51 Cu    0.07312    0.01641    0.31879
 52 Cu   -0.00428   -0.00574    0.06923
 53 Cu   -0.08304    0.02572   -0.18743
 54 Cl   -1.26035    1.40728   -0.14654
 55 Cl    1.05272   -1.25320    0.13751
 56 Cl    0.22813   -0.52352   -0.84509
 57 Cl    0.13557   -0.00327    0.50886
 58 Cl   -1.67360   -0.61678    0.76982
 59 Cl   -1.90684    1.92628    0.30786
 60 Cl   -0.10157   -0.02133   -0.51504
 61 Cl   -0.20261    0.33580    1.05205
 62 Cl    1.63899   -1.90898    0.04308
 63 Cl    1.88756    0.94094   -0.44793
 64 Cl   -0.06464   -0.01984   -0.97810
 65 Cl    0.12299   -0.16106    0.89542
 66 Cl    1.25151    0.53057    0.85036
 67 Cl   -1.12494   -0.50422   -0.54006

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.868800    1.829500   10.065056    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.573484    0.523456   11.881110    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.214438    0.547699   11.841956    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.887585    1.837099   13.699649    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581211    0.528229   15.551645    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185821    0.523759   15.547797    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.896629    1.849714   17.385448    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.572269    0.518040   19.186968    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.180259    0.496392   19.154631    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.561917    3.138007   11.863375    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575262    3.141895   15.542747    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.569663    3.192045   19.184569    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.117777    1.822777   10.001544    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.785974    0.538596   11.841539    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.109926    1.831247   13.702553    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806710    0.520280   15.550930    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.120360    1.833674   17.351501    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.817330    0.515271   19.170694    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.506452    1.777649    9.930198    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.506226    4.442331   10.000199    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.209505    3.143591   11.845935    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.800970    3.137353   11.835141    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502426    1.835286   13.715092    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499360    4.448325   13.701823    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191660    3.146516   15.548086    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806980    3.146550   15.546371    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.481954    1.850088   17.385420    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.477227    4.450007   17.398348    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.183180    3.150436   19.257401    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.828164    3.143449   19.122932    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.863673    4.435189   10.095346    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.872763    7.096241   10.061559    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.580947    5.766868   11.885894    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.200470    5.751392   11.851006    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884201    4.447912   13.702484    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884584    7.074243   13.699419    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.581906    5.762804   15.548040    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188509    5.758534   15.535070    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.891393    4.457313   17.415148    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.911919    7.051723   17.402050    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.575893    5.765774   19.231741    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.182045    5.813961   19.318812    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.123698    4.402102   10.066319    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.117079    7.079350   10.061747    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.793123    5.746840   11.861301    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116129    4.453081   13.707415    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.110084    7.066946   13.697874    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.803528    5.756792   15.551011    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.132668    4.455370   17.380825    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.115083    7.068242   17.357957    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.825669    5.748715   19.148805    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.514106    7.113007   10.088344    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505253    7.071369   13.703246    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.473132    7.049259   17.401961    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.946180    4.642079   21.190288    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.717380    2.977910    8.061264    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.896585    5.686825    8.122989    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.580271    1.853917   21.079102    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.620748    6.964848   21.115334    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.833731    0.621742    8.085449    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.115578    5.737262    8.171548    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.798159    1.899063   21.158392    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.776498    7.081578   21.045021    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.956675    0.524004    8.011293    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.490074    5.765265    8.100120    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.207286    1.803216   21.142005    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.994751    4.486707   21.124168    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.638901    3.028764    8.085020    ( 0.0000,  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 15:36:34 -4599.437122  -1.36
iter:   2 15:37:23 -4593.500809  -1.78  -1.75
iter:   3 15:38:12 -4591.924858  -2.83  -2.00
iter:   4 15:39:01 -4591.466987  -3.38  -2.18
iter:   5 15:39:50 -4591.188950  -3.27  -2.32
iter:   6 15:40:40 -4591.127906c -2.98  -2.49
iter:   7 15:41:29 -4591.089993c -4.05  -2.65
iter:   8 15:42:18 -4591.139614c -3.81  -2.78
iter:   9 15:43:07 -4591.145909c -4.44  -2.70
iter:  10 15:43:57 -4591.091335c -4.22  -2.73
iter:  11 15:44:58 -4591.086124c -4.87  -2.93
iter:  12 15:46:08 -4591.056450c -4.33  -2.99
iter:  13 15:47:26 -4591.058353c -5.63  -3.25
iter:  14 15:48:35 -4591.054937c -4.91  -3.31
iter:  15 15:49:26 -4591.054685c -5.97  -3.51
iter:  16 15:50:36 -4591.053890c -5.98  -3.56
iter:  17 15:51:28 -4591.055904c -5.77  -3.69
iter:  18 15:52:32 -4591.055224c -5.84  -3.54
iter:  19 15:53:28 -4591.054231c -6.29  -3.78
iter:  20 15:54:20 -4591.054205c -6.76  -4.09c
iter:  21 15:55:16 -4591.053836c -6.31  -4.17c
iter:  22 15:56:22 -4591.053908c -7.47c -4.46c

Converged after 22 iterations.

Dipole moment: (-20.429459, -36.573937, 0.049323) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +586.072061
Potential:     -595.829385
External:        +0.000000
XC:            -4580.294736
Entropy (-ST):   -0.770888
Local:           -0.616404
--------------------------
Free energy:   -4591.439352
Extrapolated:  -4591.053908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.07131    1.81524
  0   345      0.07031    1.40896
  0   346      0.15867    0.99259
  0   347      0.28425    0.43829

  1   344      0.11607    1.20271
  1   345      0.14990    1.03639
  1   346      0.19242    0.82560
  1   347      0.21266    0.72952


Fermi level: 0.15718

No gap

Forces in eV/Ang:
  0 Cu    0.06904   -0.03153    0.09176
  1 Cu   -0.03523    0.02806    0.05970
  2 Cu    0.02699   -0.01230    0.08960
  3 Cu    0.01622    0.00487    0.02873
  4 Cu    0.01026   -0.00383   -0.10732
  5 Cu   -0.00568    0.00151   -0.08248
  6 Cu   -0.02401   -0.00670   -0.12060
  7 Cu   -0.00861   -0.05996   -0.04877
  8 Cu   -0.01657    0.03049   -0.02659
  9 Cu   -0.08496   -0.07322    0.05055
 10 Cu    0.01572    0.00828   -0.10771
 11 Cu    0.04941    0.07268   -0.01613
 12 Cu   -0.03486    0.16159    0.02647
 13 Cu    0.00672   -0.01894    0.10847
 14 Cu   -0.02864    0.00123    0.06546
 15 Cu   -0.00104   -0.01729   -0.05354
 16 Cu   -0.03101   -0.06013   -0.05534
 17 Cu   -0.02069    0.18022   -0.35818
 18 Cu   -0.02485   -0.06079    0.27775
 19 Cu    0.02031   -0.29502    0.16405
 20 Cu    0.03091   -0.03261    0.09252
 21 Cu    0.04735   -0.01920    0.07272
 22 Cu    0.00963    0.01809    0.06432
 23 Cu   -0.00036   -0.01830    0.02002
 24 Cu   -0.01531    0.02871   -0.05440
 25 Cu    0.00136    0.03408   -0.05812
 26 Cu    0.05769   -0.08131   -0.06225
 27 Cu   -0.05797    0.03601   -0.12081
 28 Cu   -0.01438    0.30515   -0.16460
 29 Cu   -0.04875   -0.00135    0.02247
 30 Cu    0.04457   -0.05703    0.00700
 31 Cu   -0.01066    0.03271   -0.07259
 32 Cu   -0.00284    0.00792    0.08338
 33 Cu   -0.02400    0.03357    0.08118
 34 Cu   -0.00134   -0.02682    0.02846
 35 Cu    0.00478    0.01594    0.04701
 36 Cu    0.03720   -0.00127   -0.08430
 37 Cu   -0.01066   -0.02125   -0.08707
 38 Cu   -0.03625    0.00128   -0.07242
 39 Cu   -0.01906    0.05597   -0.11249
 40 Cu    0.03053   -0.28632   -0.20183
 41 Cu    0.04529    0.05972   -0.33624
 42 Cu   -0.06011   -0.06835    0.01532
 43 Cu    0.01219    0.07047    0.00866
 44 Cu    0.02145    0.01019    0.11770
 45 Cu   -0.00113    0.00602    0.07185
 46 Cu   -0.00692   -0.00098    0.08036
 47 Cu   -0.02297   -0.01031   -0.04402
 48 Cu    0.10111    0.06726   -0.08388
 49 Cu    0.04550    0.01122   -0.06836
 50 Cu   -0.04230   -0.01592   -0.20143
 51 Cu    0.00641   -0.05204   -0.03410
 52 Cu   -0.00075   -0.00500    0.06380
 53 Cu   -0.02261    0.02679   -0.09748
 54 Cl   -0.61922    0.63952    0.06620
 55 Cl    0.41656   -0.58179   -0.02999
 56 Cl    0.05992   -0.10122   -0.43494
 57 Cl   -0.00309    0.00592    0.22888
 58 Cl   -0.80549    0.18707    0.46576
 59 Cl   -0.70587    0.78559    0.21260
 60 Cl    0.02133    0.00060   -0.22380
 61 Cl   -0.00925    0.47273    0.59387
 62 Cl    0.68676   -1.31862    0.38920
 63 Cl    0.83355    0.10596   -0.27914
 64 Cl   -0.01457    0.16618   -0.57364
 65 Cl    0.07228   -0.12952    0.53556
 66 Cl    0.71471   -0.18716    0.46382
 67 Cl   -0.64552   -0.01539   -0.35297

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.879686    1.825607   10.077062    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.566922    0.530482   11.893846    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.220182    0.547384   11.860745    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890591    1.838057   13.704574    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583119    0.527502   15.532484    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184658    0.523979   15.532826    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.890505    1.848499   17.363095    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.568775    0.516667   19.188273    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.181715    0.502539   19.170043    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.546964    3.123402   11.874129    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578005    3.143534   15.523611    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.578541    3.194194   19.190432    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.112630    1.847784   10.000359    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.786489    0.537689   11.863813    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.104717    1.831522   13.713583    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806604    0.517061   15.540965    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.120608    1.826447   17.337046    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810193    0.523435   19.194439    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.502270    1.766995    9.978087    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.509637    4.413931    9.989431    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.213875    3.135437   11.865341    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.810271    3.131434   11.852019    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504149    1.838538   13.725853    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499389    4.444712   13.705757    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.188874    3.151828   15.538304    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807304    3.152835   15.535906    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.488498    1.838550   17.368784    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.467039    4.458193   17.372761    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.181166    3.180940   19.273233    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.818311    3.142024   19.138893    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.871945    4.430658   10.091350    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.873379    7.096483   10.022507    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.578964    5.767417   11.900356    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.196483    5.757531   11.865683    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883931    4.442836   13.707878    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885424    7.077309   13.708028    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.588625    5.762374   15.533730    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186613    5.754634   15.520372    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.884105    4.460192   17.397619    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.910369    7.057555   17.378071    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.579939    5.724412   19.205432    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.190454    5.825278   19.261708    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.112918    4.399694   10.060878    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.120072    7.081656   10.054835    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.798101    5.749159   11.882001    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115885    4.453929   13.720541    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108753    7.067009   13.712423    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.799318    5.754794   15.543298    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.151552    4.468162   17.362416    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.122747    7.067008   17.342585    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.819217    5.747717   19.133877    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.511690    7.095347   10.070315    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505221    7.070733   13.714937    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.467771    7.052583   17.381570    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.848058    4.734900   21.189413    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.783956    2.889373    8.065016    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.906281    5.694845    8.060406    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.576599    1.854062   21.103765    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.494063    6.987369   21.177446    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.742533    0.741831    8.142210    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.121877    5.739108    8.146925    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.796750    1.923023   21.240153    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.882785    6.912173   21.047270    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.069679    0.547286    7.966784    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.487996    5.767101    8.032447    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.221751    1.812749   21.199894    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.111284    4.484024   21.194378    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.530885    3.012671    8.024287    ( 0.0000,  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 15:57:56 -4605.046167  -1.37
iter:   2 15:59:03 -4594.226369  -1.60  -1.69
iter:   3 15:59:58 -4593.019767  -2.80  -2.01
iter:   4 16:00:49 -4592.153954  -3.81  -2.10
iter:   5 16:01:42 -4592.111954  -3.46  -2.30
iter:   6 16:02:33 -4592.001910c -3.36  -2.39
iter:   7 16:03:25 -4591.962252c -4.47  -2.47
iter:   8 16:04:17 -4591.853019c -3.88  -2.51
iter:   9 16:05:09 -4591.826024c -4.47  -2.75
iter:  10 16:06:01 -4591.827035c -3.98  -2.94
iter:  11 16:06:53 -4591.819403c -5.16  -2.94
iter:  12 16:08:03 -4591.821021c -4.70  -3.08
iter:  13 16:09:25 -4591.818783c -5.15  -3.19
iter:  14 16:10:17 -4591.814395c -5.47  -3.21
iter:  15 16:11:08 -4591.814406c -5.37  -3.57
iter:  16 16:12:05 -4591.813836c -5.88  -3.70
iter:  17 16:12:56 -4591.813430c -6.00  -3.76
iter:  18 16:13:48 -4591.813653c -6.79  -4.07c
iter:  19 16:14:39 -4591.813564c -7.21  -4.15c
iter:  20 16:15:31 -4591.813678c -6.95  -4.20c
iter:  21 16:16:23 -4591.813600c -7.11  -4.24c
iter:  22 16:17:20 -4591.813603c -7.48c -4.32c

Converged after 22 iterations.

Dipole moment: (-23.192032, -35.334474, -0.011092) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +572.091924
Potential:     -585.403187
External:        +0.000000
XC:            -4577.454932
Entropy (-ST):   -0.780564
Local:           -0.657125
--------------------------
Free energy:   -4592.203885
Extrapolated:  -4591.813603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.14457    1.78174
  0   345     -0.00832    1.35274
  0   346      0.05900    1.03198
  0   347      0.19492    0.42993

  1   344      0.01180    1.26173
  1   345      0.03838    1.13427
  1   346      0.06834    0.98528
  1   347      0.12590    0.70641


Fermi level: 0.06540

No gap

Forces in eV/Ang:
  0 Cu    0.01384    0.02229   -0.15885
  1 Cu   -0.00644   -0.07366   -0.07633
  2 Cu   -0.06149   -0.10976    0.01281
  3 Cu   -0.00633   -0.00844   -0.00825
  4 Cu   -0.00472    0.01081   -0.03642
  5 Cu    0.00808    0.01154   -0.00171
  6 Cu    0.03252    0.00570    0.03512
  7 Cu    0.00202    0.04951    0.01830
  8 Cu   -0.02969    0.00069    0.08382
  9 Cu    0.02364    0.04748   -0.02486
 10 Cu   -0.01061   -0.01603   -0.01907
 11 Cu   -0.01842   -0.09568    0.01470
 12 Cu    0.14824    0.27861    0.46674
 13 Cu    0.06817   -0.09385    0.01069
 14 Cu   -0.00142   -0.00218    0.03252
 15 Cu    0.00029    0.01618   -0.02866
 16 Cu   -0.04304    0.01867    0.05896
 17 Cu    0.00927   -0.04776    0.05497
 18 Cu   -0.07896    0.01949    0.19958
 19 Cu   -0.01225   -0.13850   -0.01924
 20 Cu   -0.02006    0.05159   -0.00365
 21 Cu   -0.00231    0.05956    0.04826
 22 Cu    0.00534    0.00108    0.02295
 23 Cu   -0.00065    0.01250   -0.01461
 24 Cu    0.00517   -0.02359   -0.01019
 25 Cu    0.00637   -0.00309    0.03359
 26 Cu    0.00591    0.00542    0.09606
 27 Cu    0.04398   -0.07550    0.01650
 28 Cu    0.00861    0.15593    0.00236
 29 Cu    0.00007    0.06450    0.08388
 30 Cu   -0.00450   -0.02943   -0.12845
 31 Cu    0.01367    0.01287   -0.01726
 32 Cu    0.02201   -0.00277   -0.04813
 33 Cu   -0.00495    0.01012   -0.07850
 34 Cu   -0.00581    0.00039   -0.05465
 35 Cu   -0.00084   -0.01359   -0.01078
 36 Cu    0.00410    0.00958   -0.04526
 37 Cu   -0.00838    0.00668   -0.03746
 38 Cu    0.02753   -0.08103   -0.08482
 39 Cu   -0.07255    0.09365   -0.02728
 40 Cu   -0.09628   -0.10948   -0.26322
 41 Cu    0.09056   -0.05221   -0.12472
 42 Cu    0.01559    0.05874   -0.00412
 43 Cu   -0.01569   -0.04020    0.01893
 44 Cu   -0.02028   -0.00449   -0.03682
 45 Cu    0.00468    0.00958   -0.00025
 46 Cu    0.00423   -0.00814    0.02080
 47 Cu    0.00843    0.01079   -0.01125
 48 Cu   -0.06680   -0.08869    0.00243
 49 Cu   -0.00017    0.05886    0.06030
 50 Cu   -0.01240    0.00907    0.25283
 51 Cu    0.01980   -0.01122   -0.07339
 52 Cu   -0.00647   -0.00866   -0.02201
 53 Cu    0.07097    0.09602   -0.03716
 54 Cl    0.12015   -0.17507   -0.10889
 55 Cl   -0.24163    0.22340    0.04236
 56 Cl    0.06199    0.14174   -0.19492
 57 Cl    0.04546   -0.01512    0.02816
 58 Cl   -0.36493   -0.08661   -0.02736
 59 Cl   -0.00374   -0.29942   -0.17145
 60 Cl   -0.00800    0.00382   -0.05655
 61 Cl   -0.05082   -0.48222    0.28216
 62 Cl   -0.10201    0.17918    0.14158
 63 Cl    0.37434   -0.03082   -0.05431
 64 Cl    0.02356   -0.15234   -0.27190
 65 Cl    0.06419    0.27327    0.23550
 66 Cl    0.35358    0.28721    0.02071
 67 Cl   -0.32794    0.07236   -0.00781

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.883733    1.827000   10.062715    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.564875    0.524021   11.888602    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.214799    0.535374   11.866255    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890571    1.837348   13.704715    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583034    0.528543   15.524387    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185297    0.525294   15.529389    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.892705    1.848792   17.361655    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.568235    0.520981   19.190110    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.178627    0.504005   19.181275    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.546205    3.125411   11.873913    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577421    3.142110   15.517396    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.578745    3.185091   19.192824    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.127173    1.883278   10.050149    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.793875    0.527265   11.869908    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.103413    1.831333   13.719540    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806579    0.518088   15.535693    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.116028    1.827009   17.339799    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809886    0.520109   19.203552    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.493015    1.767085   10.009738    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.509174    4.391446    9.986620    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.212658    3.139286   11.869195    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.812097    3.136652   11.860789    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505108    1.839368   13.730745    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499310    4.445270   13.705014    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.188862    3.150431   15.535122    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808066    3.153870   15.537269    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.490529    1.836702   17.375116    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.469577    4.451752   17.368922    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.181496    3.205711   19.275295    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.816085    3.148973   19.149896    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.873377    4.425974   10.077450    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.874800    7.098423   10.013220    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.580994    5.767232   11.898648    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.195008    5.759990   11.860693    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883243    4.441763   13.703140    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885544    7.076528   13.708737    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.590545    5.763330   15.525703    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185283    5.754502   15.513077    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.885448    4.452009   17.384754    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.902372    7.068949   17.369731    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.570833    5.703658   19.171633    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.201800    5.821713   19.236209    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.112037    4.404743   10.059709    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.119014    7.078595   10.055808    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.796973    5.749246   11.882859    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116352    4.455183   13.723392    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108905    7.066125   13.717839    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.799313    5.755530   15.540461    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.148492    4.461302   17.358523    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.124281    7.073054   17.345383    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.816303    5.748410   19.157038    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.513541    7.090641   10.059438    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504503    7.069646   13.715119    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.474212    7.063760   17.372990    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.837948    4.738408   21.177408    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.773825    2.892410    8.070468    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.915476    5.710368    8.024310    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.581077    1.852466   21.113256    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.424544    6.981740   21.189333    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.718773    0.738516    8.135692    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.122084    5.739832    8.134373    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.790560    1.877618   21.290285    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.897359    6.891269   21.064513    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.138139    0.550502    7.950648    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.489982    5.751497    7.986299    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.231930    1.843394   21.239958    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.176532    4.514975   21.213149    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.470511    3.016465    8.009687    ( 0.0000,  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 16:19:04 -4593.979238  -2.11
iter:   2 16:20:13 -4592.944649  -2.33  -2.03
iter:   3 16:21:03 -4592.570431  -3.11  -2.22
iter:   4 16:21:53 -4592.043667  -3.97  -2.29
iter:   5 16:22:50 -4592.026872  -4.69  -2.79
iter:   6 16:23:42 -4592.011243c -3.89  -2.88
iter:   7 16:24:34 -4592.006978c -5.23  -3.05
iter:   8 16:25:27 -4592.011493c -4.84  -3.16
iter:   9 16:26:20 -4592.018803c -4.61  -3.15
iter:  10 16:27:13 -4592.005017c -5.30  -2.99
iter:  11 16:28:18 -4592.004149c -5.69  -3.41
iter:  12 16:29:15 -4592.004574c -5.40  -3.63
iter:  13 16:30:07 -4592.003445c -6.25  -3.60
iter:  14 16:31:00 -4592.003254c -6.75  -3.93
iter:  15 16:31:52 -4592.003270c -6.34  -4.02c
iter:  16 16:32:44 -4592.003154c -7.11  -4.22c
iter:  17 16:33:40 -4592.003123c -7.12  -4.32c
iter:  18 16:34:31 -4592.003049c -7.44c -4.40c

Converged after 18 iterations.

Dipole moment: (-25.628953, -35.617916, -0.018661) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +564.740199
Potential:     -579.686362
External:        +0.000000
XC:            -4575.984836
Entropy (-ST):   -0.801397
Local:           -0.671352
--------------------------
Free energy:   -4592.403748
Extrapolated:  -4592.003049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.19522    1.76091
  0   345     -0.06351    1.32730
  0   346     -0.00171    1.03079
  0   347      0.13722    0.41908

  1   344     -0.06873    1.35042
  1   345     -0.03524    1.19590
  1   346      0.00530    0.99576
  1   347      0.07227    0.67331


Fermi level: 0.00445

No gap

Forces in eV/Ang:
  0 Cu    0.00697   -0.00453   -0.20484
  1 Cu    0.03626   -0.04780   -0.04996
  2 Cu   -0.05562   -0.05337    0.00650
  3 Cu   -0.01150   -0.01280   -0.03516
  4 Cu   -0.00418    0.01211    0.01075
  5 Cu    0.01347    0.01499    0.01277
  6 Cu    0.02672    0.00542    0.05209
  7 Cu    0.00063    0.02352    0.04525
  8 Cu   -0.02296    0.04255    0.19306
  9 Cu    0.09543    0.06918    0.03210
 10 Cu   -0.00614   -0.01405    0.01423
 11 Cu   -0.02901   -0.11109    0.03986
 12 Cu    0.00030   -0.12294   -0.07722
 13 Cu    0.02195   -0.05322    0.00711
 14 Cu    0.01258   -0.00100   -0.01777
 15 Cu   -0.00949    0.02243   -0.00494
 16 Cu   -0.02286    0.01697    0.05830
 17 Cu    0.01092   -0.06528    0.16996
 18 Cu    0.01743    0.04072    0.03453
 19 Cu   -0.01252   -0.00110   -0.10009
 20 Cu   -0.04921    0.01410   -0.00622
 21 Cu   -0.03419    0.05521    0.08480
 22 Cu   -0.00134   -0.00737   -0.03144
 23 Cu   -0.00316    0.01661   -0.00436
 24 Cu    0.01244   -0.02493   -0.00767
 25 Cu   -0.00588   -0.01306    0.02216
 26 Cu   -0.01054    0.01635    0.11128
 27 Cu    0.06838   -0.01031    0.01467
 28 Cu    0.01712    0.00197    0.08361
 29 Cu    0.02099    0.01934    0.25022
 30 Cu   -0.01603    0.01176   -0.19637
 31 Cu    0.00599    0.04975   -0.11065
 32 Cu    0.01812   -0.01192   -0.06047
 33 Cu    0.00460   -0.01370   -0.10952
 34 Cu    0.00072    0.00574   -0.03706
 35 Cu    0.00775   -0.01758   -0.01685
 36 Cu   -0.01427    0.00000    0.01511
 37 Cu    0.00448    0.00972    0.02053
 38 Cu    0.02052   -0.04627   -0.08410
 39 Cu   -0.01802    0.04023   -0.00297
 40 Cu   -0.00687    0.13399    0.06051
 41 Cu    0.01342   -0.01055   -0.05993
 42 Cu    0.01803    0.13674   -0.05555
 43 Cu    0.00172   -0.04676   -0.04115
 44 Cu   -0.02558   -0.01438   -0.05864
 45 Cu    0.00151    0.00740   -0.01933
 46 Cu    0.00120   -0.00884   -0.01125
 47 Cu    0.01117    0.01222    0.01955
 48 Cu   -0.09287   -0.05640   -0.00561
 49 Cu   -0.03683    0.01777    0.05381
 50 Cu    0.00452    0.00976    0.21469
 51 Cu    0.01426   -0.03483   -0.17183
 52 Cu   -0.00929   -0.01084   -0.02430
 53 Cu    0.05412    0.03193   -0.00140
 54 Cl    0.17943   -0.14930   -0.17693
 55 Cl   -0.24424    0.09931    0.17847
 56 Cl    0.06369    0.09816   -0.09599
 57 Cl   -0.00387   -0.01058   -0.02139
 58 Cl   -0.36432    0.25277   -0.16267
 59 Cl    0.11652   -0.03279    0.32038
 60 Cl    0.01534    0.00080    0.02764
 61 Cl    0.01380   -0.16936    0.12408
 62 Cl   -0.20974    0.05303   -0.22329
 63 Cl    0.27991   -0.11890    0.08297
 64 Cl    0.01085   -0.09862   -0.14125
 65 Cl    0.04873    0.12513    0.08835
 66 Cl    0.36187   -0.18118   -0.14340
 67 Cl   -0.30452    0.11521    0.13149

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.892129    1.827034   10.011259    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.567755    0.507969   11.875046    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.198869    0.510076   11.876734    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.888962    1.834332   13.699442    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582458    0.531958   15.513223    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.188350    0.529659   15.525228    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.899626    1.849827   17.365180    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.567402    0.527967   19.198484    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.169958    0.514011   19.226352    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.559506    3.138329   11.880553    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575880    3.137925   15.509289    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.575714    3.157175   19.201603    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.144814    1.912282   10.101975    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.807265    0.503932   11.881802    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.103172    1.830913   13.725858    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.804832    0.522840   15.526711    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.105577    1.829632   17.351046    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.811335    0.508207   19.234225    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.483693    1.773455   10.062634    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.507127    4.352840    9.972042    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.203312    3.146078   11.875364    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.809834    3.152606   11.888246    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.506367    1.839614   13.733361    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498628    4.448413   13.703704    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190703    3.144970   15.528521    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808097    3.153761   15.541576    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.492534    1.835486   17.400033    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.483312    4.442233   17.363496    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.184199    3.247582   19.286111    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.815449    3.161958   19.204602    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.873768    4.419586   10.027488    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.877103    7.111134    9.982228    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.586838    5.765100   11.888650    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.193173    5.761691   11.837868    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882428    4.440708   13.691210    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887193    7.072901   13.707840    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.591490    5.764583   15.515837    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184038    5.755501   15.504983    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.889793    4.433330   17.352018    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.888788    7.091954   17.355317    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.559235    5.693300   19.134088    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.219436    5.815754   19.185919    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.112160    4.431785   10.049823    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.118181    7.069591   10.050980    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.791579    5.747285   11.877285    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117229    4.458297   13.725486    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109123    7.063399   13.724829    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.800699    5.758367   15.539220    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.130975    4.444040   17.350199    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120759    7.084114   17.355874    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.811970    5.750526   19.218171    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.518978    7.077915   10.016853    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.501933    7.066233   13.712667    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.491256    7.084626   17.358977    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.838126    4.736003   21.132507    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.731056    2.896850    8.107775    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.940565    5.742560    7.948142    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.586936    1.848687   21.129106    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.248094    7.018986   21.189882    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.685064    0.751785    8.186285    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.124870    5.740777    8.115656    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.783758    1.801445   21.393949    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.900833    6.837720   21.059315    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.300916    0.539998    7.936302    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.493904    5.718231    7.885203    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.255468    1.900799   21.323066    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.343292    4.522208   21.226012    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.321939    3.039397    8.004032    ( 0.0000,  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 16:35:51 -4594.692739  -1.63
iter:   2 16:36:41 -4599.076456  -2.17  -2.02
iter:   3 16:37:34 -4592.688953  -2.71  -1.77
iter:   4 16:38:30 -4592.507308  -3.78  -2.37
iter:   5 16:39:20 -4592.393207c -3.40  -2.48
iter:   6 16:40:10 -4592.407504c -4.43  -2.69
iter:   7 16:41:13 -4592.379209c -5.23  -2.67
iter:   8 16:42:17 -4592.519675c -3.73  -2.76
iter:   9 16:43:10 -4592.367365c -4.42  -2.59
iter:  10 16:44:02 -4592.371294c -4.96  -2.98
iter:  11 16:44:54 -4592.391271c -4.50  -2.99
iter:  12 16:45:45 -4592.363038c -5.08  -2.80
iter:  13 16:46:36 -4592.358470c -5.25  -3.14
iter:  14 16:47:27 -4592.356566c -5.35  -3.40
iter:  15 16:48:31 -4592.356323c -6.07  -3.61
iter:  16 16:49:34 -4592.357630c -5.69  -3.69
iter:  17 16:50:39 -4592.356545c -6.51  -3.81
iter:  18 16:52:02 -4592.356535c -7.17  -4.04c
iter:  19 16:52:54 -4592.356334c -6.27  -4.08c
iter:  20 16:53:59 -4592.356380c -7.49c -4.29c

Converged after 20 iterations.

Dipole moment: (-30.004588, -35.849633, -0.033905) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +557.252883
Potential:     -574.001228
External:        +0.000000
XC:            -4574.516304
Entropy (-ST):   -0.876393
Local:           -0.653535
--------------------------
Free energy:   -4592.794576
Extrapolated:  -4592.356380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.27157    1.69438
  0   345     -0.14880    1.23788
  0   346     -0.10034    1.00021
  0   347     -0.01097    0.58087

  1   344     -0.24726    1.62603
  1   345     -0.18444    1.39754
  1   346     -0.05572    0.78075
  1   347     -0.00369    0.55135


Fermi level: -0.10029

No gap

Forces in eV/Ang:
  0 Cu   -0.00992   -0.04355   -0.27095
  1 Cu    0.08342    0.02655   -0.03790
  2 Cu   -0.01900    0.05421   -0.07530
  3 Cu   -0.01207   -0.02168   -0.03839
  4 Cu    0.00327    0.00927    0.07937
  5 Cu    0.01412    0.02018    0.02199
  6 Cu    0.00808   -0.00356    0.07681
  7 Cu    0.01669   -0.05925    0.07595
  8 Cu   -0.00036    0.05570    0.26322
  9 Cu    0.10158    0.03242   -0.02489
 10 Cu   -0.00079   -0.00904    0.04824
 11 Cu   -0.02941    0.02100    0.03785
 12 Cu   -0.07229   -0.19911   -0.25220
 13 Cu   -0.05388    0.04954   -0.02604
 14 Cu    0.03756   -0.00265   -0.11359
 15 Cu   -0.02336    0.02322    0.03642
 16 Cu   -0.00369    0.00436    0.07228
 17 Cu   -0.00597    0.01212    0.23941
 18 Cu    0.09509   -0.06506   -0.02652
 19 Cu   -0.01020    0.25376   -0.11406
 20 Cu   -0.07969   -0.03931   -0.06172
 21 Cu    0.00890   -0.00229    0.00266
 22 Cu   -0.02012   -0.02212   -0.11487
 23 Cu   -0.02155    0.03104    0.02325
 24 Cu    0.02725   -0.02274   -0.01365
 25 Cu   -0.02742   -0.04204   -0.03293
 26 Cu   -0.01401    0.03491    0.14824
 27 Cu    0.08596    0.05747    0.04426
 28 Cu    0.02035   -0.26628    0.11997
 29 Cu    0.05074   -0.02461    0.35621
 30 Cu   -0.03741    0.05375   -0.25264
 31 Cu    0.03196   -0.08003   -0.10221
 32 Cu    0.01636   -0.00998   -0.08273
 33 Cu    0.00938   -0.04451   -0.16002
 34 Cu    0.02417    0.03644    0.04141
 35 Cu    0.02110   -0.02722   -0.01930
 36 Cu   -0.04229   -0.00977    0.10880
 37 Cu    0.02664    0.01084    0.10249
 38 Cu   -0.04764    0.04679    0.03340
 39 Cu    0.05803   -0.05797    0.04295
 40 Cu    0.04752    0.11519    0.14394
 41 Cu   -0.06212    0.11621   -0.02166
 42 Cu    0.02252    0.04404   -0.05474
 43 Cu    0.00481    0.01980   -0.09359
 44 Cu   -0.02703   -0.01243   -0.09520
 45 Cu   -0.00095    0.01088   -0.03171
 46 Cu   -0.00645   -0.01439   -0.06992
 47 Cu    0.01144    0.01377    0.02821
 48 Cu   -0.04910    0.03500    0.08425
 49 Cu   -0.07498   -0.03295    0.05363
 50 Cu    0.03472    0.02494    0.24898
 51 Cu    0.01648   -0.03489   -0.27867
 52 Cu   -0.01077   -0.02323   -0.01104
 53 Cu    0.01812   -0.06027    0.09027
 54 Cl    0.20568   -0.11098   -0.12757
 55 Cl   -0.24122   -0.00027    0.13300
 56 Cl    0.19089    0.16003   -0.00130
 57 Cl   -0.04203    0.00451   -0.04062
 58 Cl   -0.45450    0.26526   -0.54180
 59 Cl    0.14283    0.03789    0.31672
 60 Cl    0.03195    0.00594    0.08540
 61 Cl   -0.11203   -0.06510    0.01913
 62 Cl   -0.25066    0.12400   -0.29070
 63 Cl    0.24928   -0.11565    0.41302
 64 Cl   -0.08745   -0.06703   -0.05075
 65 Cl    0.19239    0.05127    0.02606
 66 Cl    0.43564   -0.30918   -0.56656
 67 Cl   -0.40428    0.03758    0.48314

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.901442    1.827072    9.954192    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.570949    0.490168   11.860012    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.181202    0.482019   11.888356    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.887178    1.830987   13.693594    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581820    0.535744   15.500842    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191736    0.534501   15.520613    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.907301    1.850974   17.369088    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.566478    0.535714   19.207770    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.160343    0.525108   19.276343    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574256    3.152654   11.887917    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574171    3.133284   15.500298    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.572353    3.126214   19.211338    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.164377    1.944448   10.159452    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.822115    0.478055   11.894993    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.102906    1.830446   13.732865    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.802894    0.528110   15.516750    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.093986    1.832540   17.363519    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.812941    0.495008   19.268241    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.473355    1.780519   10.121296    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.504857    4.310026    9.955875    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.192947    3.153610   11.882207    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.807325    3.170300   11.918697    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.507762    1.839886   13.736263    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497871    4.451898   13.702252    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192745    3.138914   15.521200    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808132    3.153641   15.546352    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.494757    1.834138   17.427667    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.498544    4.431677   17.357480    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.187197    3.294018   19.298106    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.814743    3.176359   19.265272    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.874203    4.412501    9.972079    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.879657    7.125231    9.947857    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.593318    5.762735   11.877562    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.191138    5.763578   11.812555    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881524    4.439539   13.677980    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889023    7.068879   13.706845    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.592538    5.765972   15.504896    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.182658    5.756609   15.496006    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.894613    4.412614   17.315713    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.873723    7.117468   17.339331    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.546373    5.681814   19.092450    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.238994    5.809146   19.130148    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.112296    4.461775   10.038859    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.117257    7.059605   10.045626    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.785597    5.745110   11.871103    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118201    4.461751   13.727807    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109365    7.060376   13.732580    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.802236    5.761512   15.537843    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.111548    4.424897   17.340967    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.116853    7.096380   17.367508    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.807165    5.752873   19.285968    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.525008    7.063801    9.969625    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499084    7.062447   13.709946    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.510158    7.107768   17.343438    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.838323    4.733335   21.082711    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.683623    2.901773    8.149148    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.968389    5.778262    7.863671    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.593434    1.844497   21.146685    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.052407    7.060293   21.190491    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.647681    0.766501    8.242393    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.127959    5.741826    8.094899    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.776214    1.716968   21.508915    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.904685    6.778334   21.053550    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.481438    0.528348    7.920391    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.498253    5.681337    7.773085    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.281572    1.964463   21.415234    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.528233    4.530230   21.240278    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.157170    3.064828    7.997759    ( 0.0000,  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 16:55:37 -4594.762848  -1.57
iter:   2 16:56:49 -4598.740200  -2.20  -2.04
iter:   3 16:57:51 -4592.833812  -2.86  -1.78
iter:   4 16:59:04 -4592.832229  -3.52  -2.40
iter:   5 17:00:00 -4592.749892c -3.92  -2.41
iter:   6 17:01:09 -4592.690461c -3.55  -2.49
iter:   7 17:02:03 -4592.648813c -4.61  -2.62
iter:   8 17:02:53 -4592.618566c -4.33  -2.71
iter:   9 17:03:44 -4592.660110c -4.15  -2.85
iter:  10 17:04:35 -4592.615641c -4.77  -2.77
iter:  11 17:05:26 -4592.610735c -5.02  -3.15
iter:  12 17:06:27 -4592.615464c -4.87  -3.21
iter:  13 17:07:18 -4592.611495c -5.23  -3.15
iter:  14 17:08:17 -4592.609783c -5.61  -3.47
iter:  15 17:09:08 -4592.609842c -6.05  -3.71
iter:  16 17:10:01 -4592.609443c -6.26  -3.83
iter:  17 17:10:56 -4592.609612c -7.03  -4.01c
iter:  18 17:11:46 -4592.609284c -6.94  -4.05c
iter:  19 17:12:39 -4592.609498c -7.31  -4.13c
iter:  20 17:13:30 -4592.609662c -7.65c -4.22c

Converged after 20 iterations.

Dipole moment: (-27.470593, -35.854855, -0.020927) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +551.377757
Potential:     -569.579256
External:        +0.000000
XC:            -4573.303019
Entropy (-ST):   -0.908578
Local:           -0.650855
--------------------------
Free energy:   -4593.063951
Extrapolated:  -4592.609662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.33074    1.63387
  0   345     -0.24233    1.29659
  0   346     -0.19118    1.04999
  0   347     -0.16193    0.90407

  1   344     -0.28417    1.47383
  1   345     -0.23984    1.28521
  1   346     -0.10226    0.62470
  1   347     -0.06319    0.47017


Fermi level: -0.18117

No gap

Forces in eV/Ang:
  0 Cu   -0.03522   -0.08727   -0.34784
  1 Cu    0.13479    0.09627   -0.02482
  2 Cu    0.03089    0.17032   -0.16565
  3 Cu   -0.01327   -0.02984   -0.05249
  4 Cu    0.01265    0.00278    0.15680
  5 Cu    0.01524    0.02754    0.03476
  6 Cu   -0.01355   -0.01167    0.10615
  7 Cu    0.03449   -0.17300    0.09285
  8 Cu    0.03235    0.07323    0.26999
  9 Cu    0.11053    0.00930   -0.06445
 10 Cu    0.00420   -0.00495    0.08566
 11 Cu   -0.03336    0.17301    0.02879
 12 Cu   -0.15642   -0.28468   -0.46498
 13 Cu   -0.13475    0.16405   -0.07490
 14 Cu    0.06092   -0.00182   -0.22525
 15 Cu   -0.03793    0.02780    0.08360
 16 Cu    0.02390   -0.00849    0.08455
 17 Cu   -0.02283    0.06249    0.27773
 18 Cu    0.17160   -0.21847   -0.08949
 19 Cu   -0.00714    0.56477    0.01581
 20 Cu   -0.10338   -0.08383   -0.11651
 21 Cu    0.04839   -0.06877   -0.09465
 22 Cu   -0.04025   -0.03760   -0.21251
 23 Cu   -0.04522    0.05145    0.05048
 24 Cu    0.04636   -0.02294   -0.02061
 25 Cu   -0.05268   -0.08022   -0.09673
 26 Cu   -0.02462    0.05535    0.18806
 27 Cu    0.09143    0.11456    0.07298
 28 Cu    0.03568   -0.59316    0.02504
 29 Cu    0.08682   -0.06888    0.37205
 30 Cu   -0.06484    0.09975   -0.27137
 31 Cu    0.07242   -0.24249   -0.01867
 32 Cu    0.00781   -0.01242   -0.10540
 33 Cu    0.01653   -0.08115   -0.21267
 34 Cu    0.05099    0.07795    0.12584
 35 Cu    0.03803   -0.04190   -0.02676
 36 Cu   -0.06780   -0.02159    0.20814
 37 Cu    0.05022    0.01094    0.19144
 38 Cu   -0.11521    0.15124    0.16866
 39 Cu    0.14128   -0.16539    0.10207
 40 Cu    0.10214    0.08581    0.22700
 41 Cu   -0.13921    0.29053   -0.00043
 42 Cu    0.03643   -0.07790   -0.05800
 43 Cu    0.00094    0.12024   -0.14703
 44 Cu   -0.02354   -0.01625   -0.13641
 45 Cu   -0.00125    0.01593   -0.05033
 46 Cu   -0.01437   -0.01741   -0.14421
 47 Cu    0.01123    0.01262    0.04383
 48 Cu    0.01696    0.12630    0.17553
 49 Cu   -0.11547   -0.07531    0.04815
 50 Cu    0.06416    0.05682    0.25256
 51 Cu    0.02620   -0.02214   -0.34985
 52 Cu   -0.01551   -0.04074   -0.00018
 53 Cu   -0.03370   -0.15499    0.18467
 54 Cl    0.19696   -0.05375   -0.01406
 55 Cl   -0.23042   -0.12529    0.02162
 56 Cl    0.35717    0.11584    0.03111
 57 Cl   -0.09831    0.05828    0.00103
 58 Cl   -0.31732    0.01617   -0.84057
 59 Cl    0.10258    0.13095    0.33299
 60 Cl    0.02071    0.02720    0.08625
 61 Cl   -0.22814    0.19626   -0.05151
 62 Cl   -0.22849    0.33521   -0.40474
 63 Cl    0.23531   -0.00048    0.75822
 64 Cl   -0.21764    0.08989   -0.02875
 65 Cl    0.35506   -0.19396    0.02448
 66 Cl    0.22401   -0.30670   -0.89054
 67 Cl   -0.43948   -0.17563    0.84108

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.908266    1.823351    9.885698    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.579669    0.477846   11.843916    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.166315    0.463384   11.890227    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884960    1.826510   13.686261    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581830    0.539321   15.496502    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195484    0.540231   15.518009    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.914007    1.851464   17.378038    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.567623    0.534133   19.219555    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.152703    0.537681   19.331237    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.591609    3.165945   11.889498    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572669    3.128706   15.495808    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.567704    3.107812   19.220349    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.178396    1.970287   10.203732    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.830145    0.461492   11.902778    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.105468    1.829888   13.729056    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.799460    0.534230   15.511432    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.083633    1.834652   17.379846    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.813527    0.488212   19.303876    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.470019    1.775372   10.174332    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.502376    4.294724    9.946982    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.179028    3.157537   11.882095    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.808167    3.183347   11.940181    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.507145    1.838401   13.729468    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.494940    4.457671   13.703131    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196813    3.132155   15.513536    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805806    3.149610   15.546265    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.496164    1.835373   17.462779    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.516592    4.425832   17.356427    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.191531    3.311593   19.304810    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.818186    3.187324   19.334182    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.871453    4.409698    9.909822    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.885723    7.125090    9.920397    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.599871    5.760247   11.862172    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.189905    5.761718   11.779173    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883123    4.442391   13.671713    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.892380    7.063115   13.704596    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.590439    5.766424   15.504002    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183631    5.758163   15.496124    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.893515    4.400202   17.291685    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.865520    7.134041   17.329912    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.537355    5.668902   19.056712    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.251780    5.816590   19.077969    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.114399    4.482495   10.027913    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115879    7.057396   10.035556    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.778923    5.742488   11.858778    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119117    4.465778   13.727669    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108967    7.056730   13.732968    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804208    5.765031   15.538070    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.095026    4.412707   17.342232    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.108341    7.105141   17.381275    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.805614    5.757782   19.360655    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.532270    7.051249    9.912361    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495761    7.056965   13.707316    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.526362    7.122829   17.338195    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.847685    4.727338   21.039291    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.627999    2.903737    8.183601    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.011843    5.816171    7.785358    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.595955    1.843573   21.164833    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.858352    7.090132   21.152381    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.614710    0.778605    8.294954    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.130959    5.744111    8.077402    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.755975    1.644988   21.616007    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.898820    6.742778   21.042333    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.661479    0.519257    7.941048    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.491497    5.652649    7.664318    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.323597    2.014452   21.506370    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.707285    4.532572   21.212174    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.984825    3.079214    8.031846    ( 0.0000,  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 17:14:50 -4593.880809  -1.65
iter:   2 17:15:51 -4595.799724  -2.35  -2.12
iter:   3 17:16:42 -4593.368505  -3.13  -1.97
iter:   4 17:17:36 -4593.183861  -3.66  -2.33
iter:   5 17:18:27 -4592.969656  -4.04  -2.41
iter:   6 17:19:18 -4593.016035c -3.52  -2.56
iter:   7 17:20:08 -4592.965409c -4.01  -2.50
iter:   8 17:21:00 -4592.962236c -3.89  -2.62
iter:   9 17:21:50 -4592.901741c -5.15  -2.66
iter:  10 17:22:41 -4592.893657c -4.23  -2.82
iter:  11 17:23:32 -4592.883962c -4.69  -2.92
iter:  12 17:24:22 -4592.879674c -5.39  -3.23
iter:  13 17:25:18 -4592.878209c -5.58  -3.30
iter:  14 17:26:15 -4592.881035c -5.44  -3.35
iter:  15 17:27:19 -4592.876971c -5.47  -3.32
iter:  16 17:28:17 -4592.876924c -6.22  -3.75
iter:  17 17:29:08 -4592.876476c -6.20  -3.85
iter:  18 17:30:17 -4592.877017c -6.70  -4.01c
iter:  19 17:31:13 -4592.876704c -7.11  -4.10c
iter:  20 17:32:04 -4592.876794c -7.68c -4.16c

Converged after 20 iterations.

Dipole moment: (-16.063269, -35.762563, 0.009695) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +550.675324
Potential:     -569.223631
External:        +0.000000
XC:            -4573.242235
Entropy (-ST):   -0.873399
Local:           -0.649552
--------------------------
Free energy:   -4593.313494
Extrapolated:  -4592.876794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.35100    1.64624
  0   345     -0.31325    1.52269
  0   346     -0.29612    1.45770
  0   347     -0.17944    0.91124

  1   344     -0.30363    1.48688
  1   345     -0.25182    1.26630
  1   346     -0.11904    0.62777
  1   347     -0.06336    0.41540


Fermi level: -0.19724

No gap

Forces in eV/Ang:
  0 Cu   -0.02765   -0.11052   -0.26790
  1 Cu    0.14951    0.11327   -0.02358
  2 Cu    0.04758    0.20884   -0.19914
  3 Cu   -0.01122   -0.02824   -0.03380
  4 Cu    0.01384   -0.00403    0.19279
  5 Cu    0.01257    0.02241    0.04026
  6 Cu   -0.03536   -0.01951    0.12017
  7 Cu    0.01594   -0.18378    0.10216
  8 Cu    0.08787    0.11926    0.16100
  9 Cu    0.10989    0.00884   -0.07099
 10 Cu   -0.00161   -0.00183    0.10365
 11 Cu   -0.00315    0.22237    0.03716
 12 Cu   -0.21000   -0.35483   -0.61747
 13 Cu   -0.14504    0.20112   -0.09093
 14 Cu    0.07003   -0.01004   -0.25591
 15 Cu   -0.03722    0.02085    0.10216
 16 Cu    0.04375   -0.01463    0.09626
 17 Cu   -0.03164    0.07347    0.23129
 18 Cu    0.21469   -0.21275   -0.21112
 19 Cu    0.00274    0.70000    0.16574
 20 Cu   -0.09116   -0.08537   -0.15313
 21 Cu    0.05042   -0.09070   -0.15238
 22 Cu   -0.04853   -0.04066   -0.24883
 23 Cu   -0.05260    0.04950    0.04863
 24 Cu    0.04491   -0.01352    0.00500
 25 Cu   -0.04782   -0.09622   -0.12857
 26 Cu   -0.02227    0.06061    0.18965
 27 Cu    0.06441    0.11800    0.10404
 28 Cu    0.05028   -0.74491   -0.12555
 29 Cu    0.07842   -0.13114    0.24005
 30 Cu   -0.05201    0.13068   -0.20162
 31 Cu    0.09799   -0.34360    0.10263
 32 Cu   -0.00729   -0.01143   -0.10510
 33 Cu    0.02150   -0.09062   -0.20946
 34 Cu    0.05774    0.10069    0.18563
 35 Cu    0.04111   -0.03994   -0.01679
 36 Cu   -0.07640   -0.01321    0.24257
 37 Cu    0.05613    0.00832    0.24044
 38 Cu   -0.11103    0.18571    0.24023
 39 Cu    0.15611   -0.19972    0.12435
 40 Cu    0.16229    0.10250    0.30742
 41 Cu   -0.20542    0.27742    0.08483
 42 Cu    0.02931   -0.14835   -0.07582
 43 Cu    0.01500    0.15810   -0.19038
 44 Cu   -0.00959   -0.00334   -0.15056
 45 Cu    0.00611    0.01583   -0.05056
 46 Cu   -0.01582   -0.01472   -0.17451
 47 Cu    0.01336    0.00538    0.04665
 48 Cu    0.04758    0.14948    0.19191
 49 Cu   -0.11979   -0.07324    0.05050
 50 Cu    0.06423    0.08244    0.08570
 51 Cu    0.02457   -0.02356   -0.30641
 52 Cu   -0.01368   -0.04103    0.01235
 53 Cu   -0.05206   -0.18144    0.20885
 54 Cl    0.13118   -0.02259    0.03000
 55 Cl   -0.23290   -0.15080   -0.01754
 56 Cl    0.40400   -0.09881   -0.01053
 57 Cl   -0.12741    0.14636    0.01166
 58 Cl    0.11086   -0.22327   -0.88219
 59 Cl    0.00901    0.12538    0.29629
 60 Cl   -0.01471    0.04547    0.06768
 61 Cl   -0.27519    0.53966   -0.04533
 62 Cl   -0.12552    0.56820   -0.48930
 63 Cl    0.03352    0.14319    0.94414
 64 Cl   -0.23932    0.29515   -0.08259
 65 Cl    0.42459   -0.55471    0.09388
 66 Cl   -0.28930   -0.31214   -0.91800
 67 Cl   -0.23353   -0.31054    0.99168

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.909637    1.813043    9.817250    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.597893    0.475333   11.826786    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.157832    0.464814   11.872411    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882054    1.821106   13.678655    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582456    0.541522   15.511259    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.199208    0.545775   15.521799    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.917108    1.850484   17.398552    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.569743    0.520423   19.234890    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.154854    0.555484   19.374517    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.614332    3.179146   11.882233    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570669    3.124989   15.503638    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.563217    3.111297   19.228400    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.175414    1.962918   10.196138    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.826359    0.464133   11.896878    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113526    1.828374   13.705574    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.794501    0.540589   15.517009    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.078709    1.835757   17.403471    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.812726    0.490086   19.331936    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.483510    1.758108   10.188117    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.500282    4.340861    9.963169    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.162375    3.156703   11.865717    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.810839    3.187276   11.939329    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502690    1.833789   13.704065    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.488796    4.466080   13.706217    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.203337    3.125502   15.510960    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.801000    3.138089   15.538042    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.495217    1.842344   17.506886    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.535159    4.427317   17.369699    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.199401    3.263211   19.288219    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.827818    3.184319   19.393311    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.864606    4.418569    9.852618    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.898203    7.096065    9.921885    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.604125    5.757742   11.840109    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.191420    5.752656   11.736618    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.888614    4.453472   13.681165    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.897584    7.055473   13.700546    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.582078    5.766395   15.523628    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188747    5.760535   15.517105    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.886774    4.404053   17.297076    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.869942    7.131174   17.337493    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.541933    5.670574   19.053762    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.244097    5.838899   19.057291    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.120153    4.484420   10.015526    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115604    7.067864   10.015239    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.772825    5.740325   11.834175    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120606    4.469739   13.721677    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107832    7.053072   13.717400    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807499    5.768125   15.542585    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.083726    4.412087   17.361567    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.092648    7.107925   17.399301    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810122    5.768383   19.418306    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.539926    7.044185    9.854158    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492434    7.050106   13.704444    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.535656    7.120603   17.353875    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.880756    4.703084   21.013194    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.555405    2.913562    8.203011    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.072256    5.827441    7.735402    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.588820    1.856775   21.175691    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.764598    7.081641   21.050387    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.604551    0.767129    8.334805    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.129426    5.749399    8.071902    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.719665    1.638792   21.679642    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.868579    6.797617   21.005897    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.768679    0.521992    8.037414    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.469485    5.661684    7.585243    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.384821    1.996162   21.576101    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.776311    4.514342   21.113734    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.869524    3.067748    8.143538    ( 0.0000,  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 17:33:23 -4609.806667  -1.37
iter:   2 17:34:14 -4599.995280  -1.38  -1.52
iter:   3 17:35:19 -4594.189290  -2.64  -1.86
iter:   4 17:36:12 -4594.114203  -2.99  -2.26
iter:   5 17:37:04 -4593.737201  -3.65  -2.27
iter:   6 17:37:56 -4593.851126  -3.76  -2.44
iter:   7 17:38:56 -4593.678204c -3.37  -2.42
iter:   8 17:39:52 -4593.703933c -3.97  -2.61
iter:   9 17:40:43 -4593.672996c -4.94  -2.58
iter:  10 17:41:35 -4593.587223c -3.95  -2.62
iter:  11 17:42:28 -4593.574383c -4.37  -2.93
iter:  12 17:43:19 -4593.577364c -5.14  -3.01
iter:  13 17:44:12 -4593.572945c -4.73  -3.02
iter:  14 17:45:05 -4593.566188c -4.82  -3.21
iter:  15 17:45:58 -4593.566209c -6.00  -3.53
iter:  16 17:46:49 -4593.565628c -5.56  -3.60
iter:  17 17:47:41 -4593.565118c -6.17  -3.77
iter:  18 17:48:32 -4593.565447c -6.63  -3.86
iter:  19 17:49:23 -4593.565440c -6.37  -4.01c
iter:  20 17:50:37 -4593.565544c -6.88  -4.18c
iter:  21 17:51:30 -4593.565518c -7.18  -4.27c
iter:  22 17:52:24 -4593.565421c -7.06  -4.32c
iter:  23 17:53:17 -4593.565407c -7.56c -4.43c

Converged after 23 iterations.

Dipole moment: (-10.828982, -35.977393, 0.028649) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +558.854813
Potential:     -575.914557
External:        +0.000000
XC:            -4575.416276
Entropy (-ST):   -0.804565
Local:           -0.687105
--------------------------
Free energy:   -4593.967690
Extrapolated:  -4593.565407

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.33307    1.78800
  0   345     -0.25708    1.59552
  0   346     -0.23718    1.52751
  0   347     -0.08741    0.83924

  1   344     -0.24497    1.55502
  1   345     -0.22475    1.48120
  1   346     -0.06715    0.74245
  1   347      0.02657    0.37568


Fermi level: -0.11984

No gap

Forces in eV/Ang:
  0 Cu    0.05325   -0.09423    0.24714
  1 Cu    0.08070    0.09886   -0.01904
  2 Cu    0.03314    0.15728   -0.13887
  3 Cu   -0.00327   -0.00891   -0.00276
  4 Cu    0.00028   -0.00216    0.14455
  5 Cu    0.00710   -0.00075    0.03870
  6 Cu   -0.05289   -0.02341    0.06070
  7 Cu   -0.03343   -0.03611    0.07443
  8 Cu    0.16828    0.18094   -0.06659
  9 Cu   -0.01077   -0.07296   -0.12710
 10 Cu   -0.01551    0.00010    0.09006
 11 Cu    0.09124    0.17989    0.00499
 12 Cu   -0.14990   -0.21496   -0.35636
 13 Cu   -0.05622    0.13356   -0.05647
 14 Cu    0.06441   -0.03270   -0.17344
 15 Cu   -0.01602   -0.00281    0.07281
 16 Cu    0.02864   -0.02924    0.05567
 17 Cu   -0.04564    0.19068   -0.10203
 18 Cu    0.19381    0.03546   -0.27826
 19 Cu    0.03673    0.38244    0.06761
 20 Cu   -0.01972   -0.07205   -0.13691
 21 Cu    0.05033   -0.08761   -0.18219
 22 Cu   -0.04045   -0.02422   -0.18401
 23 Cu   -0.02932    0.01387   -0.01742
 24 Cu    0.01415    0.00614    0.07131
 25 Cu   -0.00562   -0.05808   -0.08056
 26 Cu    0.03371    0.01666    0.07082
 27 Cu    0.00130    0.08905    0.08963
 28 Cu   -0.00183   -0.43498   -0.11754
 29 Cu   -0.05838   -0.22688   -0.06396
 30 Cu    0.07736    0.16447    0.03228
 31 Cu    0.06724   -0.28361    0.18170
 32 Cu   -0.01438    0.01357   -0.04433
 33 Cu    0.00381   -0.03658   -0.05992
 34 Cu    0.03428    0.06877    0.14980
 35 Cu    0.01899   -0.00650   -0.00715
 36 Cu   -0.06466    0.02318    0.17545
 37 Cu    0.04018    0.00215    0.20760
 38 Cu   -0.05020    0.12591    0.21347
 39 Cu    0.07048   -0.12822    0.06707
 40 Cu    0.19063    0.06706    0.23364
 41 Cu   -0.23219   -0.03890    0.17790
 42 Cu   -0.04323   -0.16568   -0.02545
 43 Cu    0.06571    0.09594   -0.13620
 44 Cu    0.02143    0.04001   -0.08704
 45 Cu    0.01789    0.00793   -0.03924
 46 Cu   -0.00502   -0.00750   -0.13424
 47 Cu    0.01519   -0.00918    0.04454
 48 Cu    0.05680    0.12717    0.10667
 49 Cu   -0.04862   -0.04619    0.02770
 50 Cu    0.03156    0.07390   -0.41462
 51 Cu   -0.04180   -0.08833   -0.07615
 52 Cu   -0.00070   -0.00945    0.00107
 53 Cu   -0.02785   -0.12922    0.11440
 54 Cl   -0.07707   -0.02572   -0.09402
 55 Cl   -0.05948    0.04825    0.16022
 56 Cl    0.30351   -0.35511   -0.22629
 57 Cl   -0.02827    0.08792    0.16936
 58 Cl    0.16076   -0.10235   -0.44209
 59 Cl   -0.19459    0.03318    0.07654
 60 Cl   -0.03785   -0.00265   -0.13728
 61 Cl   -0.32019    0.88734    0.29479
 62 Cl    0.07426    0.14090   -0.29669
 63 Cl   -0.12455    0.08258    0.63139
 64 Cl   -0.15486    0.41853   -0.29141
 65 Cl    0.38542   -0.75760    0.34131
 66 Cl   -0.27445   -0.22962   -0.42399
 67 Cl   -0.15531   -0.15608    0.53292

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.910998    1.802803    9.749252    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.615998    0.472837   11.809770    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.149404    0.466234   11.854712    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879167    1.815738   13.671100    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583077    0.543709   15.525918    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.202907    0.551283   15.525564    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.920188    1.849510   17.418932    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.571849    0.506803   19.250125    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.156991    0.573171   19.417513    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.636905    3.192261   11.875015    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.568681    3.121296   15.511417    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.558759    3.114760   19.236398    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.172452    1.955598   10.188594    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.822597    0.466757   11.891018    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121531    1.826870   13.682246    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.789575    0.546906   15.522549    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.073818    1.836855   17.426941    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.811930    0.491947   19.359812    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.496911    1.740957   10.201811    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.498202    4.386695    9.979250    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.145830    3.155873   11.849446    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.813495    3.191180   11.938482    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498263    1.829206   13.678828    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.482693    4.474435   13.709284    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.209819    3.118893   15.508400    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.796227    3.126644   15.529873    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.494276    1.849270   17.550702    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.553604    4.428792   17.382883    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.207220    3.215146   19.271737    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.837387    3.181333   19.452051    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.857804    4.427382    9.795789    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.910600    7.067232    9.923364    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.608351    5.755253   11.818191    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.192924    5.743652   11.694343    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.894068    4.464480   13.690556    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.902755    7.047882   13.696523    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573771    5.766366   15.543125    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.193830    5.762891   15.537948    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.880078    4.407878   17.302431    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.874335    7.128327   17.345023    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.546480    5.672235   19.050831    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.236464    5.861061   19.036749    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.125869    4.486333   10.003220    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115331    7.078262    9.995055    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.766768    5.738176   11.809734    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.122086    4.473675   13.715724    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106706    7.049438   13.701934    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810769    5.771199   15.547070    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.072501    4.411471   17.380775    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.077058    7.110690   17.417209    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.814601    5.778913   19.475579    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.547532    7.037167    9.796336    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.489128    7.043292   13.701591    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.544888    7.118392   17.369452    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.913609    4.678990   20.987267    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.483286    2.923322    8.222295    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.132273    5.838638    7.685774    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.581732    1.869890   21.186478    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.671459    7.073206   20.949062    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.594459    0.755729    8.374395    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.127904    5.754652    8.066438    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.683593    1.632637   21.742860    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.838537    6.852096   20.969701    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.875175    0.524710    8.133148    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.447617    5.670659    7.506688    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.445644    1.977992   21.645375    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.844883    4.496233   21.015940    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.754981    3.056357    8.254498    ( 0.0000,  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 17:54:37 -4609.583014  -1.36
iter:   2 17:55:29 -4600.878129  -1.39  -1.55
iter:   3 17:56:20 -4595.174203  -2.38  -1.88
iter:   4 17:57:11 -4594.519346  -2.95  -2.13
iter:   5 17:58:04 -4593.921537  -3.49  -2.25
iter:   6 17:58:59 -4593.945216  -4.01  -2.46
iter:   7 17:59:51 -4593.844143c -3.13  -2.46
iter:   8 18:00:42 -4593.866434c -4.24  -2.66
iter:   9 18:01:48 -4593.776243c -4.20  -2.62
iter:  10 18:02:39 -4593.771690c -4.71  -2.89
iter:  11 18:03:30 -4593.770387c -4.52  -2.97
iter:  12 18:04:20 -4593.760640c -4.70  -3.00
iter:  13 18:05:21 -4593.762453c -4.90  -3.23
iter:  14 18:06:12 -4593.758607c -4.83  -3.29
iter:  15 18:07:05 -4593.756540c -5.80  -3.34
iter:  16 18:08:00 -4593.757651c -5.46  -3.71
iter:  17 18:08:50 -4593.756427c -5.93  -3.66
iter:  18 18:09:40 -4593.756581c -6.40  -4.02c
iter:  19 18:10:33 -4593.756387c -6.72  -4.06c
iter:  20 18:11:28 -4593.756328c -7.79c -4.11c

Converged after 20 iterations.

Dipole moment: (-8.903856, -36.085160, 0.058611) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +572.589201
Potential:     -587.024736
External:        +0.000000
XC:            -4578.338760
Entropy (-ST):   -0.732648
Local:           -0.615709
--------------------------
Free energy:   -4594.122652
Extrapolated:  -4593.756328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.23693    1.83113
  0   345     -0.14077    1.61132
  0   346     -0.11471    1.52319
  0   347      0.04677    0.77710

  1   344     -0.14972    1.63857
  1   345     -0.11883    1.53796
  1   346      0.02105    0.90224
  1   347      0.15276    0.36089


Fermi level: 0.00143

No gap

Forces in eV/Ang:
  0 Cu    0.10978   -0.05223    0.88945
  1 Cu    0.01138    0.08009   -0.01458
  2 Cu    0.03187    0.09835   -0.07034
  3 Cu    0.01013    0.00918    0.04084
  4 Cu   -0.00836   -0.00354    0.09475
  5 Cu   -0.00372   -0.02381    0.02742
  6 Cu   -0.08114   -0.03995   -0.00455
  7 Cu   -0.11138    0.15918   -0.00972
  8 Cu    0.26915    0.24047   -0.30917
  9 Cu   -0.14600   -0.13943   -0.16115
 10 Cu   -0.02381    0.00599    0.06773
 11 Cu    0.19382    0.11413   -0.07034
 12 Cu   -0.10292   -0.07763   -0.00505
 13 Cu    0.02783    0.05644   -0.00947
 14 Cu    0.05388   -0.04896   -0.08380
 15 Cu    0.00612   -0.03167    0.03709
 16 Cu    0.01880   -0.04464    0.02033
 17 Cu   -0.08767    0.46612   -0.61461
 18 Cu    0.16464    0.27667   -0.31790
 19 Cu    0.06205    0.06282   -0.06183
 20 Cu    0.07011   -0.05997   -0.11208
 21 Cu    0.04718   -0.07998   -0.20223
 22 Cu   -0.03432   -0.00327   -0.10623
 23 Cu   -0.00190   -0.02512   -0.07230
 24 Cu   -0.01973    0.02970    0.12315
 25 Cu    0.03366   -0.01586   -0.04918
 26 Cu    0.11135   -0.05175   -0.07086
 27 Cu   -0.07071    0.06403    0.06553
 28 Cu   -0.05489   -0.12726   -0.09678
 29 Cu   -0.28417   -0.43492   -0.48145
 30 Cu    0.25019    0.23850    0.29206
 31 Cu    0.04449   -0.21726    0.25862
 32 Cu   -0.02780    0.03713    0.01153
 33 Cu   -0.02545    0.02768    0.11600
 34 Cu    0.01057    0.03211    0.12694
 35 Cu   -0.00506    0.02994    0.01432
 36 Cu   -0.04806    0.05402    0.10074
 37 Cu    0.02492   -0.00810    0.16311
 38 Cu    0.00353    0.06552    0.18001
 39 Cu   -0.01495   -0.04770   -0.00514
 40 Cu    0.21714    0.03478    0.11900
 41 Cu   -0.25993   -0.34531    0.21707
 42 Cu   -0.13927   -0.14316    0.07496
 43 Cu    0.12165    0.00527   -0.03728
 44 Cu    0.06530    0.09850   -0.01121
 45 Cu    0.02537   -0.00303   -0.01795
 46 Cu    0.00277    0.00143   -0.09160
 47 Cu    0.01196   -0.02269    0.03074
 48 Cu    0.08486    0.10342    0.01956
 49 Cu    0.02220   -0.02032    0.00404
 50 Cu    0.01493    0.07799   -1.00407
 51 Cu   -0.15414   -0.20507    0.21465
 52 Cu    0.01564    0.02179    0.00047
 53 Cu   -0.01042   -0.06791    0.00611
 54 Cl   -0.27079   -0.09596   -0.14787
 55 Cl    0.16313    0.37498    0.32930
 56 Cl    0.18554   -0.54064   -0.37075
 57 Cl    0.05182   -0.00318    0.29980
 58 Cl    0.17345    0.14628    0.11465
 59 Cl   -0.39912   -0.13110   -0.21426
 60 Cl   -0.01791   -0.06599   -0.30345
 61 Cl   -0.35571    1.21064    0.58746
 62 Cl    0.28338   -0.40981    0.08692
 63 Cl   -0.25477   -0.21354    0.15583
 64 Cl   -0.09764    0.56724   -0.41769
 65 Cl    0.33521   -0.90019    0.53155
 66 Cl   -0.13062   -0.14883    0.25412
 67 Cl   -0.09182    0.05826   -0.06937

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.916108    1.795816    9.820937    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.621824    0.487057   11.809452    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.156612    0.487191   11.839007    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879717    1.815920   13.673554    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582889    0.542794   15.543761    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.202536    0.549379   15.530988    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.911013    1.845452   17.423669    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.563443    0.515780   19.254437    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.184948    0.594369   19.397321    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.626252    3.177984   11.855773    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.566878    3.122436   15.523451    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.574191    3.133977   19.232021    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.156177    1.933469   10.163693    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.816996    0.483825   11.883910    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.129004    1.822607   13.663774    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.789053    0.544447   15.531414    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.080056    1.833479   17.430042    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.802199    0.530188   19.336598    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.519347    1.754594   10.158281    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.503334    4.432751    9.966012    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.149252    3.145981   11.833038    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.820165    3.177610   11.910803    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493271    1.827175   13.659734    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.480813    4.473867   13.705139    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.209724    3.121373   15.520162    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.797081    3.121648   15.521359    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.501227    1.848781   17.547034    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.548850    4.440374   17.393383    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.203748    3.161817   19.274908    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.816567    3.137885   19.416289    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.876354    4.455646    9.818855    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.918097    7.032627    9.946601    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.604706    5.758238   11.815546    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.192083    5.742191   11.699351    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.897253    4.471008   13.708982    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.903389    7.049358   13.696413    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.566325    5.769982   15.563160    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.198358    5.762628   15.562461    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.874958    4.424083   17.331755    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.881593    7.111466   17.352153    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.569861    5.683230   19.078467    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.205086    5.843853   19.069378    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.116128    4.467660   10.007492    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.125966    7.081856    9.984860    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.772688    5.746542   11.802635    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.124097    4.473318   13.711065    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106402    7.049482   13.685908    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812207    5.769226   15.551935    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.083589    4.428457   17.392110    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.074785    7.103157   17.417951    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.820207    5.788373   19.394770    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.533046    7.019647    9.806994    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.490446    7.044322   13.701488    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.539254    7.101701   17.380829    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.909266    4.653988   20.980387    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.488478    2.963480    8.244672    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.157143    5.799009    7.679101    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.580458    1.872592   21.202568    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.725612    7.070557   20.913416    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.589009    0.726876    8.354916    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.126929    5.750409    8.053601    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.643950    1.737165   21.758231    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.840172    6.877550   20.944543    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.809192    0.507923    8.185238    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.429596    5.721339    7.504872    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.484762    1.891270   21.660651    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.795579    4.483946   20.990219    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.769393    3.046120    8.288763    ( 0.0000,  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 18:12:47 -4599.838239  -1.62
iter:   2 18:13:46 -4600.987315  -1.81  -1.82
iter:   3 18:14:42 -4595.465151  -2.43  -1.85
iter:   4 18:15:45 -4594.611960  -3.43  -2.24
iter:   5 18:16:40 -4594.647636  -3.85  -2.50
iter:   6 18:17:32 -4594.499778c -3.24  -2.46
iter:   7 18:18:30 -4594.447873c -3.71  -2.67
iter:   8 18:19:22 -4594.426638c -4.29  -2.84
iter:   9 18:20:13 -4594.413197c -4.00  -2.93
iter:  10 18:21:10 -4594.427765c -4.64  -3.17
iter:  11 18:22:02 -4594.409955c -4.89  -3.03
iter:  12 18:23:04 -4594.413798c -4.38  -3.23
iter:  13 18:23:55 -4594.407560c -5.05  -3.40
iter:  14 18:24:50 -4594.408377c -5.99  -3.55
iter:  15 18:25:49 -4594.407064c -5.22  -3.52
iter:  16 18:26:39 -4594.407388c -6.43  -3.82
iter:  17 18:27:35 -4594.406914c -5.90  -3.80
iter:  18 18:28:25 -4594.406836c -6.42  -4.11c
iter:  19 18:29:15 -4594.407034c -6.83  -4.24c
iter:  20 18:30:04 -4594.406971c -6.58  -4.23c
iter:  21 18:30:54 -4594.406953c -7.35  -4.43c
iter:  22 18:31:47 -4594.406891c -7.88c -4.60c

Converged after 22 iterations.

Dipole moment: (-10.078161, -36.529819, 0.113315) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +572.434166
Potential:     -586.706431
External:        +0.000000
XC:            -4579.074281
Entropy (-ST):   -0.682358
Local:           -0.719166
--------------------------
Free energy:   -4594.748070
Extrapolated:  -4594.406891

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.18810    1.85651
  0   345     -0.07953    1.62749
  0   346     -0.05777    1.55699
  0   347      0.11804    0.75453

  1   344     -0.11097    1.71358
  1   345     -0.06801    1.59129
  1   346      0.06624    1.00840
  1   347      0.20914    0.39178


Fermi level: 0.06792

No gap

Forces in eV/Ang:
  0 Cu    0.03544    0.08874    0.80489
  1 Cu   -0.02577   -0.00540    0.01051
  2 Cu    0.03971    0.01994   -0.03404
  3 Cu    0.01164    0.04136    0.04571
  4 Cu   -0.01006    0.00159    0.01307
  5 Cu    0.00202   -0.01632    0.00485
  6 Cu   -0.04470   -0.03321   -0.03903
  7 Cu   -0.04580    0.11978    0.01533
  8 Cu    0.14102    0.08178   -0.38047
  9 Cu   -0.04751   -0.05237   -0.05296
 10 Cu   -0.02146    0.00902    0.03207
 11 Cu    0.07986    0.02262    0.03385
 12 Cu   -0.00731   -0.07631   -0.00967
 13 Cu    0.04719   -0.03507   -0.03146
 14 Cu    0.02086   -0.02933    0.04306
 15 Cu    0.00868   -0.01647   -0.02594
 16 Cu    0.02253   -0.00301   -0.02281
 17 Cu   -0.00406    0.24915   -0.58807
 18 Cu    0.09174    0.14844   -0.10931
 19 Cu    0.04870   -0.01376    0.11141
 20 Cu    0.05561    0.02523   -0.04369
 21 Cu   -0.01084    0.03528   -0.07410
 22 Cu   -0.00413    0.02816    0.02450
 23 Cu    0.02080   -0.04014   -0.08441
 24 Cu   -0.01419    0.01607    0.10700
 25 Cu    0.03958    0.01248    0.00241
 26 Cu    0.06454   -0.03518   -0.20170
 27 Cu   -0.04909   -0.02042    0.03907
 28 Cu   -0.06001    0.11867   -0.14673
 29 Cu   -0.13700   -0.16537   -0.45554
 30 Cu    0.13273    0.04735    0.22883
 31 Cu   -0.05272    0.06883    0.11720
 32 Cu   -0.03044   -0.00552    0.05300
 33 Cu    0.01636    0.02593    0.22150
 34 Cu   -0.02985   -0.02970    0.01208
 35 Cu   -0.00894    0.02950    0.03528
 36 Cu   -0.01261    0.04887   -0.02054
 37 Cu    0.00371   -0.01545    0.02591
 38 Cu    0.04357   -0.06020    0.04289
 39 Cu   -0.03552    0.05380   -0.00380
 40 Cu    0.04142   -0.04495   -0.06429
 41 Cu   -0.07209   -0.20483    0.07730
 42 Cu   -0.05386   -0.03573   -0.02237
 43 Cu    0.09196   -0.03523   -0.04724
 44 Cu    0.05408    0.06877    0.03059
 45 Cu    0.02284   -0.02040   -0.02103
 46 Cu    0.00507    0.00777   -0.01398
 47 Cu    0.00574   -0.02818   -0.01055
 48 Cu    0.01584    0.02023   -0.01478
 49 Cu    0.06065    0.01520   -0.01529
 50 Cu    0.05880   -0.07311   -0.84217
 51 Cu   -0.15807   -0.19394    0.39999
 52 Cu    0.01356    0.02735    0.00556
 53 Cu   -0.02768   -0.01158    0.02297
 54 Cl   -0.20048   -0.25868    0.02218
 55 Cl    0.10269    0.17799    0.02917
 56 Cl    0.12053   -0.47659   -0.48622
 57 Cl    0.03882   -0.02252    0.29391
 58 Cl   -0.06020    0.05222    0.14897
 59 Cl   -0.37955   -0.21981   -0.16982
 60 Cl   -0.02043   -0.05771   -0.28773
 61 Cl   -0.28789    0.72308    0.68618
 62 Cl    0.20492   -0.04911    0.37042
 63 Cl    0.10844    0.16159   -0.01803
 64 Cl   -0.12190    0.31255   -0.61394
 65 Cl    0.29074   -0.62417    0.72986
 66 Cl    0.00717    0.06768    0.09333
 67 Cl   -0.13964    0.07776   -0.01258

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.922772    1.786706    9.914415    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.629422    0.505601   11.809037    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.166010    0.514519   11.818528    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.880435    1.816158   13.676755    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582645    0.541601   15.567028    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.202052    0.546895   15.538061    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.899049    1.840159   17.429846    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.552481    0.527487   19.260059    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.221404    0.622011   19.370990    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.612361    3.159367   11.830682    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.564526    3.123923   15.539144    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.594315    3.159036   19.226314    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.134954    1.904613   10.131222    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.809692    0.506083   11.874643    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.138750    1.817047   13.639685    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.788372    0.541241   15.542974    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.088189    1.829077   17.434085    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.789509    0.580055   19.306328    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.548604    1.772378   10.101518    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.510025    4.492808    9.948749    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.153715    3.133083   11.811642    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.828864    3.159914   11.874711    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.486760    1.824525   13.634836    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.478363    4.473126   13.699734    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.209600    3.124606   15.535498    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.798195    3.115133   15.510257    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.510291    1.848144   17.542250    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.542652    4.455477   17.407076    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.199222    3.092275   19.279044    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.789418    3.081230   19.369656    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.900543    4.492503    9.848933    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.927873    6.987503    9.976903    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.599952    5.762130   11.812098    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.190986    5.740287   11.705883    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.901406    4.479520   13.733011    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.904216    7.051283   13.696271    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.556615    5.774696   15.589286    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.204264    5.762285   15.594426    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.868282    4.445213   17.369993    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.891058    7.089480   17.361449    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.600349    5.697568   19.114503    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.164170    5.821414   19.111926    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.103427    4.443309   10.013062    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.139835    7.086542    9.971566    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.780407    5.757451   11.793378    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.126721    4.472853   13.704988    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106007    7.049538   13.665010    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.814081    5.766652   15.558279    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.098049    4.450606   17.406892    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.071821    7.093333   17.418919    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.827517    5.800707   19.289394    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.514156    6.996800    9.820893    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492163    7.045665   13.701354    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.531906    7.079936   17.395664    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.903604    4.621386   20.971416    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.495248    3.015846    8.273852    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.189574    5.747332    7.670398    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.578796    1.876115   21.223550    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.796227    7.067103   20.866933    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.581904    0.689252    8.329514    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.125656    5.744876    8.036861    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.592255    1.873470   21.778275    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.842306    6.910741   20.911738    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.723150    0.486034    8.253164    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.406098    5.787426    7.502504    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.535773    1.778183   21.680570    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.731285    4.467925   20.956680    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.788187    3.032772    8.333445    ( 0.0000,  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 18:33:11 -4602.736286  -1.38
iter:   2 18:34:01 -4603.588975  -1.63  -1.74
iter:   3 18:34:58 -4596.132840  -2.24  -1.77
iter:   4 18:35:48 -4595.020858  -3.23  -2.16
iter:   5 18:36:49 -4594.962850  -3.69  -2.40
iter:   6 18:37:39 -4594.814438c -2.98  -2.41
iter:   7 18:38:29 -4594.797119c -3.44  -2.62
iter:   8 18:39:20 -4594.759202c -3.71  -2.76
iter:   9 18:40:10 -4594.742235c -3.93  -2.77
iter:  10 18:41:12 -4594.729054c -4.42  -2.92
iter:  11 18:42:03 -4594.712839c -4.47  -3.07
iter:  12 18:42:55 -4594.710397c -4.63  -3.20
iter:  13 18:43:46 -4594.709371c -5.31  -3.41
iter:  14 18:44:40 -4594.708826c -5.86  -3.49
iter:  15 18:45:31 -4594.709423c -5.16  -3.51
iter:  16 18:46:24 -4594.709010c -6.14  -3.74
iter:  17 18:47:33 -4594.708471c -5.42  -3.81
iter:  18 18:48:36 -4594.708114c -6.20  -4.07c
iter:  19 18:49:26 -4594.708172c -6.25  -4.25c
iter:  20 18:50:20 -4594.708074c -7.44c -4.39c

Converged after 20 iterations.

Dipole moment: (-10.958676, -36.937472, 0.140824) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +578.181540
Potential:     -591.245512
External:        +0.000000
XC:            -4580.635403
Entropy (-ST):   -0.628999
Local:           -0.694200
--------------------------
Free energy:   -4595.022573
Extrapolated:  -4594.708074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.12609    1.87504
  0   345     -0.01096    1.65187
  0   346      0.00817    1.59340
  0   347      0.19662    0.74633

  1   344     -0.07715    1.80390
  1   345     -0.00672    1.63951
  1   346      0.12098    1.11832
  1   347      0.27246    0.43608


Fermi level: 0.14475

No gap

Forces in eV/Ang:
  0 Cu   -0.04869    0.25820    0.60645
  1 Cu   -0.09293   -0.14038    0.06881
  2 Cu    0.07617   -0.12198    0.04815
  3 Cu    0.01484    0.08298    0.06286
  4 Cu   -0.00996   -0.00093   -0.09804
  5 Cu    0.00694   -0.00740   -0.02812
  6 Cu   -0.00206   -0.02828   -0.09166
  7 Cu    0.02895    0.08797    0.07166
  8 Cu   -0.03712   -0.18614   -0.43003
  9 Cu    0.05393    0.06910    0.09415
 10 Cu   -0.01592    0.02091   -0.01939
 11 Cu   -0.06947   -0.10826    0.18776
 12 Cu    0.13718   -0.07701   -0.01538
 13 Cu    0.07038   -0.16038   -0.06111
 14 Cu   -0.02643    0.00055    0.20621
 15 Cu    0.01380   -0.00440   -0.10553
 16 Cu    0.04051    0.05280   -0.09756
 17 Cu    0.13194   -0.09397   -0.48730
 18 Cu   -0.01894   -0.07678    0.21071
 19 Cu    0.04235   -0.13185    0.34562
 20 Cu    0.06349    0.15740    0.07566
 21 Cu   -0.09005    0.17414    0.10209
 22 Cu    0.03657    0.07443    0.19181
 23 Cu    0.04895   -0.05901   -0.09262
 24 Cu   -0.00964    0.00203    0.08685
 25 Cu    0.04464    0.04634    0.05321
 26 Cu   -0.02112   -0.01334   -0.44871
 27 Cu   -0.04681   -0.15065   -0.02301
 28 Cu   -0.07793    0.48681   -0.15655
 29 Cu    0.06429    0.24299   -0.36320
 30 Cu   -0.02784   -0.24771    0.14740
 31 Cu   -0.17785    0.46698   -0.04433
 32 Cu   -0.04256   -0.06392    0.11982
 33 Cu    0.08795    0.01578    0.39923
 34 Cu   -0.07519   -0.09372   -0.10309
 35 Cu   -0.01412    0.03254    0.06365
 36 Cu    0.04154    0.03670   -0.18239
 37 Cu   -0.02726   -0.03062   -0.15721
 38 Cu    0.10190   -0.22780   -0.15873
 39 Cu   -0.06425    0.19352    0.00331
 40 Cu   -0.22703   -0.20151   -0.34315
 41 Cu    0.20835    0.00876   -0.12809
 42 Cu    0.05628    0.10104   -0.14338
 43 Cu    0.05851   -0.08678   -0.04969
 44 Cu    0.04172    0.03652    0.09069
 45 Cu    0.01952   -0.04521   -0.01638
 46 Cu    0.00665    0.02167    0.08967
 47 Cu   -0.00528   -0.03849   -0.07199
 48 Cu   -0.04966   -0.11300   -0.07569
 49 Cu    0.13648    0.09554   -0.08206
 50 Cu    0.08796   -0.24964   -0.51767
 51 Cu   -0.18552   -0.19206    0.71910
 52 Cu    0.01012    0.03133    0.01904
 53 Cu   -0.06754    0.10651    0.00804
 54 Cl   -0.12960   -0.50029    0.31309
 55 Cl    0.03506    0.03441   -0.47293
 56 Cl    0.03512   -0.42030   -0.62729
 57 Cl    0.05884   -0.03856    0.19886
 58 Cl   -0.34052   -0.01882    0.18172
 59 Cl   -0.35632   -0.29996   -0.11878
 60 Cl   -0.02796   -0.05211   -0.22751
 61 Cl    0.02065    0.15033    0.81439
 62 Cl    0.15093    0.41768    0.82148
 63 Cl    0.57261    0.68892   -0.28953
 64 Cl   -0.17702   -0.04524   -0.87195
 65 Cl   -0.06561   -0.31162    0.93208
 66 Cl    0.20697    0.32153   -0.15004
 67 Cl   -0.18110    0.12935    0.07442

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.930640    1.796459    9.991739    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.635574    0.501746   11.803585    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.169824    0.515392   11.808384    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.880825    1.819897   13.679826    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581836    0.542936   15.575239    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.205023    0.548531   15.538358    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.891858    1.833364   17.433644    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.544515    0.546792   19.285011    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.247442    0.643986   19.362962    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.619598    3.159030   11.821839    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.560107    3.123740   15.546458    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.603465    3.152960   19.249750    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.134275    1.883026   10.116408    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.814949    0.500817   11.870449    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.146840    1.811636   13.632600    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.786183    0.542523   15.539578    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.093019    1.831134   17.441190    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.787924    0.602269   19.298960    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.572257    1.776855   10.109413    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.517769    4.534598    9.947110    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.151901    3.136448   11.801205    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.829315    3.167985   11.872048    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.483592    1.827451   13.622797    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.477807    4.471579   13.688661    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.211531    3.123171   15.549797    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.801217    3.110184   15.502547    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.516775    1.847260   17.526721    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.545985    4.453561   17.413436    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.193677    3.073350   19.285553    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.773518    3.057733   19.360193    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.917564    4.504768    9.835119    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.928149    6.982747    9.967011    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.595983    5.757668   11.807505    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.196733    5.738301   11.718744    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.900162    4.481593   13.743273    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.906731    7.051435   13.701159    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.550301    5.782276   15.596431    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.207980    5.760156   15.610296    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.870113    4.436887   17.368846    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.888458    7.097804   17.360019    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.603989    5.687529   19.098153    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.154251    5.810694   19.094521    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.098082    4.451028    9.990722    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.157044    7.078572    9.940623    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786523    5.768243   11.783773    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.131578    4.471784   13.699556    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.105676    7.048745   13.655064    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.816493    5.763453   15.557630    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.095446    4.452894   17.411200    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.074044    7.098799   17.422194    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.839853    5.795852   19.213384    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.486706    6.945840    9.840095    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.491871    7.045068   13.702628    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.531256    7.080315   17.403215    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.889285    4.549379   20.951887    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.460792    3.058386    8.290944    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.256124    5.696911    7.546930    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.579800    1.879816   21.267744    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.690613    7.084602   20.808175    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.523752    0.650156    8.363370    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.125171    5.739475    7.994180    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.535281    1.951629   21.945483    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.857554    6.959883   20.909920    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.826507    0.524476    8.311381    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.365750    5.819982    7.345367    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.610863    1.686334   21.841583    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.816740    4.478353   20.892644    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.655777    3.034357    8.408795    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:51:43 -4596.328774  -1.55
iter:   2 18:52:33 -4595.964395  -2.50  -2.18
iter:   3 18:53:22 -4595.704568  -3.08  -2.31
iter:   4 18:54:12 -4595.457892  -3.67  -2.36
iter:   5 18:55:06 -4595.417654c -3.18  -2.55
iter:   6 18:55:58 -4595.390715c -3.80  -2.75
iter:   7 18:56:55 -4595.398598c -3.39  -2.88
iter:   8 18:57:59 -4595.391393c -4.55  -3.09
iter:   9 18:59:08 -4595.370084c -4.20  -3.19
iter:  10 19:00:00 -4595.368124c -4.78  -3.41
iter:  11 19:00:56 -4595.368057c -5.06  -3.45
iter:  12 19:01:52 -4595.367827c -5.79  -3.62
iter:  13 19:02:45 -4595.367879c -5.00  -3.70
iter:  14 19:03:37 -4595.367460c -6.39  -3.88
iter:  15 19:04:29 -4595.367379c -5.35  -3.96
iter:  16 19:05:23 -4595.367331c -6.85  -4.21c
iter:  17 19:06:16 -4595.367323c -6.50  -4.28c
iter:  18 19:07:18 -4595.367294c -7.33  -4.44c
iter:  19 19:08:10 -4595.367369c -7.28  -4.54c
iter:  20 19:09:01 -4595.367306c -8.03c -4.64c

Converged after 20 iterations.

Dipole moment: (-9.513374, -35.563587, 0.020581) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +577.143084
Potential:     -590.439022
External:        +0.000000
XC:            -4581.076362
Entropy (-ST):   -0.580862
Local:           -0.704576
--------------------------
Free energy:   -4595.657737
Extrapolated:  -4595.367306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.09311    1.89770
  0   345      0.03092    1.68584
  0   346      0.05712    1.61009
  0   347      0.24501    0.77359

  1   344     -0.07608    1.87984
  1   345      0.03506    1.67473
  1   346      0.15892    1.19743
  1   347      0.31456    0.47870


Fermi level: 0.19893

No gap

Forces in eV/Ang:
  0 Cu   -0.11116    0.16425    0.15816
  1 Cu   -0.14642   -0.16384    0.15448
  2 Cu    0.12779   -0.16523    0.16154
  3 Cu    0.02438    0.06866    0.04230
  4 Cu    0.00248   -0.01711   -0.13483
  5 Cu   -0.01202   -0.02495   -0.04092
  6 Cu    0.01168   -0.01277   -0.07356
  7 Cu    0.01380    0.06636    0.07985
  8 Cu   -0.12166   -0.37093   -0.25511
  9 Cu   -0.03625    0.08344    0.15511
 10 Cu    0.00028    0.03561   -0.04713
 11 Cu   -0.10016   -0.15033    0.22613
 12 Cu    0.17082    0.07818    0.29141
 13 Cu    0.07489   -0.14492   -0.02051
 14 Cu   -0.05589    0.02682    0.20335
 15 Cu    0.02937    0.00294   -0.11745
 16 Cu    0.06247    0.07484   -0.12482
 17 Cu    0.12867   -0.20154   -0.42869
 18 Cu   -0.10318   -0.02259    0.16264
 19 Cu    0.01556   -0.42608    0.42745
 20 Cu    0.13215    0.19246    0.17944
 21 Cu   -0.03093    0.13538    0.08125
 22 Cu    0.05861    0.06644    0.21547
 23 Cu    0.04524   -0.04418   -0.02935
 24 Cu   -0.00320    0.00352    0.01949
 25 Cu    0.03143    0.07214    0.06509
 26 Cu   -0.07744    0.01256   -0.41175
 27 Cu   -0.08432   -0.19708   -0.11565
 28 Cu    0.00926    0.42118   -0.30696
 29 Cu    0.10440    0.38342   -0.20390
 30 Cu   -0.03044   -0.26638    0.19585
 31 Cu   -0.09739    0.35633    0.17374
 32 Cu   -0.01116   -0.06276    0.08907
 33 Cu   -0.03077    0.03779    0.34611
 34 Cu   -0.05864   -0.09757   -0.11858
 35 Cu   -0.02309    0.01538    0.05645
 36 Cu    0.07350    0.00107   -0.20143
 37 Cu   -0.03593   -0.02353   -0.21362
 38 Cu    0.07914   -0.22244   -0.18688
 39 Cu   -0.06083    0.17171    0.01938
 40 Cu   -0.18415    0.04596   -0.03263
 41 Cu    0.21841   -0.00737    0.04489
 42 Cu    0.02913    0.10156   -0.04996
 43 Cu   -0.04299   -0.08810   -0.00762
 44 Cu    0.10195    0.00622    0.12126
 45 Cu    0.00584   -0.05274    0.00112
 46 Cu    0.01143    0.03533    0.12634
 47 Cu   -0.02331   -0.02577   -0.07088
 48 Cu    0.00609   -0.20669   -0.19538
 49 Cu    0.16927    0.13241   -0.17980
 50 Cu   -0.07684   -0.12038    0.00058
 51 Cu    0.05537    0.42674    0.35350
 52 Cu    0.01983    0.03846    0.03101
 53 Cu   -0.08375    0.15104   -0.08970
 54 Cl   -0.10801   -0.34748    0.39989
 55 Cl    0.12149    0.22688   -0.52355
 56 Cl    0.02997   -0.33270   -0.72577
 57 Cl    0.08400    0.00659    0.09047
 58 Cl    0.06174   -0.22518   -0.04244
 59 Cl   -0.37802   -0.47281   -0.45785
 60 Cl   -0.03891    0.00076   -0.32842
 61 Cl    1.59660    0.32378    0.67761
 62 Cl    0.17030    0.38269    0.66049
 63 Cl    0.04377    0.14333    0.04495
 64 Cl   -0.24781    0.18593   -0.71738
 65 Cl   -1.72187   -0.49941    0.67000
 66 Cl   -0.07898    0.31401   -0.25748
 67 Cl    0.29175    0.01088   -0.00474

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.929881    1.816993   10.097011    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.628977    0.493268   11.814893    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.186085    0.512311   11.811385    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883555    1.829041   13.687157    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581287    0.542159   15.574166    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.205849    0.546748   15.535844    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.883168    1.826155   17.427362    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.536911    0.572217   19.311103    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.267131    0.638745   19.331339    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.617674    3.157636   11.824361    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.556890    3.127336   15.550362    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.607908    3.140183   19.284158    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.138321    1.856072   10.101199    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.821690    0.492221   11.865869    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.149726    1.808525   13.640697    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.786978    0.541742   15.529903    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.105449    1.836931   17.432373    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.792698    0.610262   19.274231    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.589311    1.782626   10.112958    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.526882    4.551710    9.957975    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.162466    3.148045   11.805556    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.827920    3.178929   11.871726    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.484642    1.834962   13.627930    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.481331    4.465118   13.676480    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.211518    3.124568   15.565699    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806629    3.112339   15.499438    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.517713    1.846016   17.473087    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.538161    4.443924   17.408813    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.186896    3.076790   19.287748    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.761957    3.054507   19.325003    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.933868    4.502361    9.851266    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.920073    7.002676    9.963889    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.589342    5.750450   11.814792    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.200210    5.740131   11.764032    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.894709    4.475461   13.746625    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.906561    7.054793   13.710247    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.550040    5.789003   15.589967    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.208796    5.755999   15.610653    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.876268    4.419853   17.359799    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.885248    7.110639   17.359521    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.599473    5.687493   19.095322    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.154913    5.797702   19.093013    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.092851    4.462926    9.968623    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.171706    7.062852    9.913128    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.800900    5.779642   11.788196    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.135913    4.466238   13.695477    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106109    7.051317   13.655015    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.816326    5.757734   15.552570    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.099226    4.447664   17.399723    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.089516    7.107536   17.407814    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.847116    5.782082   19.121240    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.460368    6.923707    9.892566    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.493892    7.048803   13.707053    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.520068    7.084719   17.403574    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.862638    4.465819   20.965799    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.459424    3.107561    8.271718    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.304270    5.627701    7.413670    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.584661    1.880515   21.307145    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.639046    7.093083   20.766400    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.460961    0.591260    8.367150    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.124009    5.733155    7.942197    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.586480    2.055619   22.108109    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.885397    7.025846   20.936234    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.872009    0.566592    8.353142    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.316315    5.861366    7.195719    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.562984    1.568633   21.996032    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.857573    4.503541   20.831890    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.593025    3.034401    8.457223    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:10:20 -4602.808378  -1.36
iter:   2 19:11:14 -4598.453581  -1.98  -1.90
iter:   3 19:12:07 -4598.794288  -2.25  -2.05
iter:   4 19:12:57 -4596.215221  -2.90  -2.03
iter:   5 19:13:46 -4596.191146  -3.55  -2.47
iter:   6 19:14:36 -4596.093151c -3.06  -2.52
iter:   7 19:15:34 -4596.068041c -3.63  -2.77
iter:   8 19:16:24 -4596.056513c -4.46  -2.93
iter:   9 19:17:14 -4596.051290c -4.00  -2.98
iter:  10 19:18:05 -4596.049550c -4.37  -3.21
iter:  11 19:18:55 -4596.045055c -4.59  -3.20
iter:  12 19:19:46 -4596.043692c -5.39  -3.42
iter:  13 19:20:43 -4596.043986c -5.06  -3.48
iter:  14 19:21:35 -4596.042626c -4.90  -3.52
iter:  15 19:22:25 -4596.042418c -6.23  -3.92
iter:  16 19:23:15 -4596.041978c -5.43  -3.97
iter:  17 19:24:06 -4596.042009c -6.34  -4.18c
iter:  18 19:24:56 -4596.041982c -6.55  -4.24c
iter:  19 19:25:46 -4596.041973c -6.63  -4.38c
iter:  20 19:26:49 -4596.041954c -7.38  -4.43c
iter:  21 19:27:41 -4596.041948c -6.64  -4.59c
iter:  22 19:28:33 -4596.041938c -8.04c -4.85c

Converged after 22 iterations.

Dipole moment: (-9.405151, -34.584096, -0.122293) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +565.331556
Potential:     -581.573291
External:        +0.000000
XC:            -4578.824192
Entropy (-ST):   -0.564279
Local:           -0.693872
--------------------------
Free energy:   -4596.324078
Extrapolated:  -4596.041938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.16804    1.90759
  0   345     -0.04610    1.71820
  0   346     -0.00835    1.61392
  0   347      0.18458    0.75558

  1   344     -0.14903    1.88930
  1   345     -0.02545    1.66443
  1   346      0.10209    1.16155
  1   347      0.23871    0.52222


Fermi level: 0.13469

No gap

Forces in eV/Ang:
  0 Cu   -0.08651   -0.00861   -0.39481
  1 Cu   -0.15293   -0.15312    0.23389
  2 Cu    0.13929   -0.17348    0.25284
  3 Cu    0.03026    0.03052   -0.00053
  4 Cu    0.01293   -0.02229   -0.15352
  5 Cu   -0.03739   -0.03446   -0.05857
  6 Cu    0.02799    0.01318    0.00006
  7 Cu    0.00329   -0.03208    0.02648
  8 Cu   -0.13904   -0.32433   -0.09415
  9 Cu   -0.11754    0.11008    0.21318
 10 Cu    0.02751    0.02678   -0.08924
 11 Cu   -0.11120   -0.07203    0.14624
 12 Cu    0.12808    0.13430    0.34571
 13 Cu    0.05130   -0.08563    0.03836
 14 Cu   -0.07765    0.05210    0.14852
 15 Cu    0.05228    0.02386   -0.11663
 16 Cu    0.04847    0.07231   -0.09034
 17 Cu    0.06909   -0.23183   -0.28560
 18 Cu   -0.20042    0.09624   -0.05760
 19 Cu   -0.04153   -0.58845    0.36763
 20 Cu    0.18086    0.20065    0.28112
 21 Cu    0.04269    0.04348    0.03457
 22 Cu    0.07619    0.03229    0.18673
 23 Cu    0.03798   -0.00045    0.07837
 24 Cu   -0.00454   -0.00583   -0.11243
 25 Cu    0.01133    0.07666    0.04434
 26 Cu   -0.09745    0.02749   -0.15111
 27 Cu   -0.10159   -0.18981   -0.19219
 28 Cu    0.13372    0.14036   -0.47552
 29 Cu    0.08309    0.36974   -0.04252
 30 Cu   -0.02053   -0.14855    0.17124
 31 Cu    0.04561    0.03316    0.35409
 32 Cu    0.03249   -0.03499    0.01771
 33 Cu   -0.13187    0.04624    0.11971
 34 Cu   -0.01721   -0.06826   -0.09978
 35 Cu   -0.03324   -0.02237    0.03872
 36 Cu    0.09128   -0.04474   -0.16802
 37 Cu   -0.04299   -0.00286   -0.22269
 38 Cu    0.00171   -0.09922   -0.08074
 39 Cu   -0.02676    0.06871    0.05316
 40 Cu   -0.07291    0.22750    0.22741
 41 Cu    0.15004   -0.05797    0.25274
 42 Cu    0.01898    0.09342   -0.03555
 43 Cu   -0.15376   -0.07282   -0.04682
 44 Cu    0.11924   -0.04270    0.10921
 45 Cu   -0.01801   -0.03667    0.02803
 46 Cu    0.02539    0.03467    0.14309
 47 Cu   -0.03117   -0.00128   -0.04426
 48 Cu    0.08707   -0.24245   -0.25513
 49 Cu    0.14289    0.12291   -0.23225
 50 Cu   -0.19260   -0.00267    0.40305
 51 Cu    0.21630    0.79409    0.04654
 52 Cu    0.03153    0.02878    0.03696
 53 Cu   -0.06728    0.15258   -0.17343
 54 Cl   -0.06700    0.04584    0.35674
 55 Cl    0.21135    0.23816   -0.28781
 56 Cl   -0.47337   -0.22587   -0.59401
 57 Cl    0.01240    0.07156    0.11783
 58 Cl    0.19860   -0.44593   -0.18723
 59 Cl   -0.26877   -0.30069   -0.55949
 60 Cl   -0.02220    0.03049   -0.21772
 61 Cl   -0.47145   -0.12105    0.34533
 62 Cl    0.15178    0.18899    0.30421
 63 Cl   -0.29623   -0.18730    0.36123
 64 Cl    0.14065    0.29115   -0.56346
 65 Cl    0.38466   -0.02753    0.53532
 66 Cl   -0.14668    0.28513   -0.30229
 67 Cl    0.50491   -0.08856   -0.05551

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.923062    1.831834   10.152420    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.611316    0.474598   11.845902    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.211982    0.496934   11.836763    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.888463    1.839068   13.692430    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581955    0.539683   15.560839    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.203268    0.542280   15.528467    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.877459    1.821245   17.422767    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.529848    0.592521   19.337151    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.274356    0.611002   19.303866    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.606614    3.165309   11.846459    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.556923    3.132667   15.546135    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.602667    3.121601   19.326812    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.147951    1.832604   10.101121    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.830659    0.479371   11.866746    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.145911    1.810321   13.658507    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.792117    0.543318   15.511967    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.120795    1.847494   17.417538    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.800682    0.597742   19.242042    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.589012    1.798577   10.105341    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.530748    4.521814    9.986201    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.186547    3.173016   11.834606    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.830330    3.190416   11.876032    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.491906    1.843683   13.646302    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.487615    4.459807   13.673721    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.210967    3.125372   15.568566    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811909    3.120709   15.499648    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.510472    1.846909   17.416928    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.523112    4.422669   17.386829    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.193459    3.082608   19.258743    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.757274    3.078348   19.299948    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.947360    4.492616    9.875871    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.918466    7.019411    9.983720    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.586322    5.741499   11.821548    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.191629    5.745387   11.810374    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.889089    4.464588   13.741965    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.903663    7.055554   13.721311    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.557154    5.790514   15.572024    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.206161    5.752337   15.593810    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.880524    4.399576   17.345423    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.881676    7.124923   17.363327    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.593069    5.714114   19.122143    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.165167    5.781269   19.114277    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.089365    4.485703    9.943430    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.171773    7.040511    9.881549    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.823507    5.785484   11.800651    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.137816    4.458489   13.694428    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108721    7.056383   13.666694    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.813524    5.752842   15.545495    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.110395    4.424478   17.366938    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.113938    7.123568   17.375299    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.837343    5.770894   19.075442    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.454634    6.968562    9.935046    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498407    7.054391   13.714190    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.504612    7.099239   17.388551    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.835565    4.400069   21.002207    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.477101    3.168278    8.241790    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.298273    5.552678    7.253647    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.586932    1.886711   21.350074    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.607123    7.077273   20.710793    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.393436    0.524496    8.342964    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.123371    5.729966    7.884477    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.551070    2.132818   22.270407    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.917667    7.091549   20.963701    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.879322    0.579959    8.423143    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.291469    5.920563    7.025799    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.597227    1.472583   22.168083    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.887723    4.535544   20.751510    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.578194    3.029197    8.494046    ( 0.0000,  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 19:29:53 -4603.120998  -1.35
iter:   2 19:30:47 -4597.243500  -1.85  -1.79
iter:   3 19:31:37 -4596.958979  -3.28  -2.33
iter:   4 19:32:37 -4597.006217c -3.36  -2.38
iter:   5 19:33:28 -4596.735032c -3.27  -2.38
iter:   6 19:34:20 -4596.685521c -3.22  -2.60
iter:   7 19:35:18 -4596.674495c -3.79  -2.84
iter:   8 19:36:15 -4596.686506c -4.04  -3.03
iter:   9 19:37:11 -4596.671993c -4.78  -3.18
iter:  10 19:38:10 -4596.666778c -4.19  -3.26
iter:  11 19:39:02 -4596.664667c -4.93  -3.35
iter:  12 19:39:58 -4596.662449c -5.05  -3.55
iter:  13 19:40:49 -4596.662470c -5.71  -3.70
iter:  14 19:41:44 -4596.662162c -5.66  -3.79
iter:  15 19:42:35 -4596.662205c -6.36  -4.03c
iter:  16 19:43:27 -4596.662225c -6.43  -4.09c
iter:  17 19:44:18 -4596.662200c -7.38  -4.21c
iter:  18 19:45:14 -4596.662171c -6.76  -4.25c
iter:  19 19:46:10 -4596.662186c -6.88  -4.35c
iter:  20 19:47:01 -4596.662175c -7.15  -4.52c
iter:  21 19:47:48 -4596.662172c -8.10c -4.69c

Converged after 21 iterations.

Dipole moment: (-9.639953, -35.302723, -0.080481) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +557.417419
Potential:     -575.547161
External:        +0.000000
XC:            -4577.562704
Entropy (-ST):   -0.565250
Local:           -0.687100
--------------------------
Free energy:   -4596.944797
Extrapolated:  -4596.662172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.23678    1.91571
  0   345     -0.11086    1.73161
  0   346     -0.06918    1.61928
  0   347      0.11700    0.79581

  1   344     -0.20177    1.88246
  1   345     -0.06790    1.61530
  1   346      0.06188    1.06841
  1   347      0.17373    0.54518


Fermi level: 0.07558

No gap

Forces in eV/Ang:
  0 Cu   -0.05085   -0.01921   -0.32000
  1 Cu   -0.05083   -0.01378    0.19880
  2 Cu    0.06363   -0.01541    0.17344
  3 Cu    0.02309   -0.02002   -0.05792
  4 Cu    0.00595   -0.00682   -0.11483
  5 Cu   -0.04969   -0.01727   -0.05848
  6 Cu    0.00706    0.02380    0.03762
  7 Cu   -0.03059   -0.05243   -0.02615
  8 Cu   -0.08452   -0.14142   -0.11641
  9 Cu   -0.09425    0.04567    0.14124
 10 Cu    0.07086   -0.01909   -0.12399
 11 Cu   -0.00862    0.02930    0.01821
 12 Cu   -0.01373    0.06309    0.18229
 13 Cu   -0.03191    0.02413    0.03381
 14 Cu   -0.06387    0.05622    0.05748
 15 Cu    0.07379    0.03897   -0.05360
 16 Cu   -0.00038    0.00992   -0.01780
 17 Cu   -0.02916   -0.02782   -0.25824
 18 Cu   -0.18301    0.09781   -0.12888
 19 Cu   -0.10072   -0.14379    0.36576
 20 Cu    0.07781    0.03440    0.19990
 21 Cu    0.08607   -0.07727   -0.02623
 22 Cu    0.07486   -0.00853    0.10696
 23 Cu    0.04658    0.06503    0.15029
 24 Cu   -0.03663   -0.02071   -0.21715
 25 Cu   -0.00464    0.04491    0.00465
 26 Cu   -0.01593   -0.01396    0.16751
 27 Cu   -0.05586   -0.03028   -0.15865
 28 Cu    0.11612    0.05104   -0.34829
 29 Cu    0.00530    0.10792   -0.11449
 30 Cu   -0.01178   -0.02072    0.12016
 31 Cu    0.08679   -0.12203    0.27024
 32 Cu    0.02488    0.01365   -0.02887
 33 Cu   -0.04524    0.04845   -0.13585
 34 Cu    0.01750   -0.01375   -0.04588
 35 Cu   -0.04299   -0.05343    0.01922
 36 Cu    0.08274   -0.06800   -0.08304
 37 Cu   -0.04928    0.01666   -0.15075
 38 Cu   -0.08649    0.11628    0.11814
 39 Cu    0.04633   -0.08208    0.04849
 40 Cu    0.01987    0.12931    0.06032
 41 Cu    0.01928   -0.11051    0.18834
 42 Cu    0.02388    0.01496   -0.04271
 43 Cu   -0.12012    0.00453   -0.02605
 44 Cu    0.02491   -0.08030    0.03131
 45 Cu   -0.03849    0.01647    0.06683
 46 Cu    0.05131   -0.00383    0.12757
 47 Cu   -0.01402    0.02499    0.01569
 48 Cu    0.11917   -0.03474   -0.08101
 49 Cu    0.02021   -0.03296   -0.13718
 50 Cu   -0.17857    0.09426    0.19325
 51 Cu    0.13653    0.33915    0.06980
 52 Cu    0.03870   -0.00613    0.02035
 53 Cu   -0.03121    0.02049   -0.15092
 54 Cl    0.00816    0.08258    0.16232
 55 Cl    0.21336    0.08901   -0.18191
 56 Cl   -0.31960   -0.04939   -0.40827
 57 Cl   -0.01080    0.04326    0.03516
 58 Cl    0.29039   -0.34858    0.03334
 59 Cl   -0.03102   -0.02696   -0.27907
 60 Cl   -0.05383   -0.03428   -0.08897
 61 Cl   -0.40504   -0.15988    0.22403
 62 Cl    0.12341    0.10545    0.23376
 63 Cl   -0.26248   -0.23538    0.20022
 64 Cl   -0.03009    0.19820   -0.40282
 65 Cl    0.31231    0.09240    0.36084
 66 Cl   -0.15126    0.09923    0.05535
 67 Cl    0.46970   -0.12811   -0.12502

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.909276    1.852276   10.213199    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.590397    0.466507   11.904024    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.245897    0.495497   11.877472    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.896371    1.846724   13.690408    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582564    0.536548   15.535847    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193466    0.535338   15.514447    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.868807    1.819172   17.417938    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.517921    0.609348   19.355489    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.276415    0.571451   19.242864    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.583574    3.169502   11.882264    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.568386    3.134757   15.526213    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.602715    3.113640   19.364889    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.142987    1.794828   10.085462    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.828044    0.479116   11.868515    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.134282    1.819083   13.682902    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808001    0.548018   15.491729    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.137564    1.855238   17.396078    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.800970    0.592716   19.179446    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.571051    1.823413   10.069346    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.521041    4.512539   10.051050    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.216387    3.190005   11.883344    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.842169    3.184419   11.872619    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.508423    1.850916   13.678238    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.501979    4.462677   13.690326    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.202476    3.125283   15.543868    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.816927    3.134854   15.499345    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.505747    1.842352   17.377415    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499075    4.410512   17.347349    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.207054    3.094054   19.211835    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.748751    3.098275   19.235800    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.959354    4.484655    9.929886    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.921483    7.027894   10.021322    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.582093    5.736618   11.830776    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.187493    5.757113   11.844882    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885296    4.451867   13.734284    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.894025    7.051264   13.735200    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574601    5.783108   15.546532    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.196684    5.750545   15.560752    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.871243    4.406494   17.358511    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.890623    7.117940   17.373299    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.592134    5.749920   19.150216    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.170409    5.750101   19.161084    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.089649    4.504933    9.911932    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.163420    7.020200    9.850698    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.844548    5.781032   11.818410    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.133808    4.453879   13.703426    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118883    7.059926   13.694283    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809382    5.750576   15.542765    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.140425    4.415437   17.334372    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.137380    7.122037   17.327250    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.812721    5.768086   19.005230    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.449894    7.012648   10.018121    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.508824    7.059397   13.723741    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.480932    7.102794   17.359899    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.810188    4.336731   21.060490    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.540327    3.222153    8.180465    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.253791    5.475419    7.083459    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.586194    1.891264   21.384217    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.657381    7.036352   20.693241    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.352920    0.472385    8.305708    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.115440    5.716015    7.832736    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.498257    2.203211   22.421202    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.962091    7.176371   21.021136    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.814615    0.579645    8.480060    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.248910    5.990433    6.854118    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.630434    1.387489   22.341982    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.863185    4.565754   20.710250    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.659495    3.008706    8.495548    ( 0.0000,  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 19:49:01 -4614.664372  -1.10
iter:   2 19:49:48 -4598.048769  -1.43  -1.61
iter:   3 19:50:35 -4597.439718  -3.14  -2.30
iter:   4 19:51:22 -4597.351752  -3.60  -2.32
iter:   5 19:52:08 -4597.323619c -3.44  -2.37
iter:   6 19:52:55 -4597.103989c -2.93  -2.42
iter:   7 19:53:42 -4597.090766c -3.80  -2.80
iter:   8 19:54:30 -4597.108122c -3.59  -2.85
iter:   9 19:55:16 -4597.086487c -4.54  -3.11
iter:  10 19:56:02 -4597.081474c -3.97  -3.26
iter:  11 19:56:48 -4597.081664c -4.93  -3.40
iter:  12 19:57:33 -4597.080392c -5.37  -3.43
iter:  13 19:58:19 -4597.077231c -4.89  -3.55
iter:  14 19:59:06 -4597.077118c -5.71  -3.75
iter:  15 19:59:52 -4597.077215c -5.47  -3.88
iter:  16 20:00:37 -4597.077152c -6.74  -4.04c
iter:  17 20:01:23 -4597.077010c -6.02  -4.12c
iter:  18 20:02:09 -4597.077009c -6.47  -4.29c
iter:  19 20:02:55 -4597.076981c -7.21  -4.31c
iter:  20 20:03:41 -4597.076980c -7.88c -4.51c

Converged after 20 iterations.

Dipole moment: (-8.580887, -36.200326, -0.027766) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +547.088300
Potential:     -567.659384
External:        +0.000000
XC:            -4575.540238
Entropy (-ST):   -0.571617
Local:           -0.679850
--------------------------
Free energy:   -4597.362789
Extrapolated:  -4597.076980

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.35468    1.91630
  0   345     -0.22067    1.71406
  0   346     -0.18641    1.61944
  0   347     -0.01861    0.88562

  1   344     -0.30218    1.86248
  1   345     -0.16384    1.54500
  1   346     -0.03715    0.97782
  1   347      0.05395    0.55562


Fermi level: -0.04159

No gap

Forces in eV/Ang:
  0 Cu    0.00839   -0.04186   -0.18129
  1 Cu    0.00941    0.13372    0.05416
  2 Cu   -0.02199    0.07644    0.01190
  3 Cu   -0.00032   -0.07371   -0.08814
  4 Cu   -0.00424    0.01375   -0.01904
  5 Cu   -0.01072    0.03779    0.01106
  6 Cu   -0.00131    0.05187    0.01805
  7 Cu    0.03263   -0.15520    0.07842
  8 Cu   -0.10792    0.00651   -0.04281
  9 Cu   -0.05882   -0.00781   -0.03291
 10 Cu    0.08505   -0.04558   -0.04074
 11 Cu    0.02661    0.11639    0.00748
 12 Cu    0.01628    0.18142    0.03618
 13 Cu   -0.08748    0.07889    0.00708
 14 Cu   -0.01949    0.03101   -0.04094
 15 Cu    0.04716    0.02041    0.10186
 16 Cu   -0.00770   -0.03836    0.00633
 17 Cu   -0.02055   -0.10242    0.10666
 18 Cu   -0.14420    0.08630   -0.17064
 19 Cu   -0.07034   -0.18052   -0.12731
 20 Cu   -0.02528   -0.10706    0.04840
 21 Cu    0.06440   -0.12525   -0.05701
 22 Cu    0.04620   -0.03125    0.00466
 23 Cu    0.04358    0.08761    0.09046
 24 Cu   -0.06141   -0.01706   -0.10805
 25 Cu   -0.00420   -0.00948    0.04429
 26 Cu   -0.00869   -0.02064    0.18212
 27 Cu   -0.02190    0.07466   -0.10662
 28 Cu    0.00578    0.03250    0.00274
 29 Cu    0.07670    0.04803   -0.02644
 30 Cu   -0.06245    0.01399    0.02152
 31 Cu    0.00430   -0.12873    0.03338
 32 Cu   -0.00688    0.05378   -0.05588
 33 Cu   -0.01759    0.00463   -0.13897
 34 Cu    0.03757    0.06719   -0.04413
 35 Cu   -0.02394   -0.04831   -0.06554
 36 Cu    0.03946   -0.06412    0.02268
 37 Cu   -0.03841    0.00622   -0.03539
 38 Cu   -0.04723    0.12989    0.08135
 39 Cu    0.08567   -0.11597   -0.00802
 40 Cu   -0.00248    0.12646    0.16765
 41 Cu   -0.02461   -0.05061    0.17519
 42 Cu    0.05104   -0.15348   -0.11677
 43 Cu   -0.07153    0.10788   -0.04224
 44 Cu    0.01301   -0.05055    0.02282
 45 Cu   -0.04031    0.07383    0.04723
 46 Cu    0.04142   -0.04394    0.03566
 47 Cu    0.02355    0.04176    0.06866
 48 Cu    0.03817    0.07374    0.07033
 49 Cu   -0.04804   -0.10224   -0.04548
 50 Cu   -0.02700    0.05148    0.15544
 51 Cu    0.10062    0.07590    0.01701
 52 Cu    0.03054   -0.05242   -0.03463
 53 Cu   -0.03454   -0.03663   -0.07649
 54 Cl    0.10773    0.07030   -0.24937
 55 Cl    0.13589    0.12127    0.33606
 56 Cl    0.25584    0.20055   -0.30230
 57 Cl   -0.01119   -0.04301   -0.18271
 58 Cl    0.12494   -0.07391    0.05206
 59 Cl    0.17451    0.04982    0.07025
 60 Cl   -0.09262   -0.09674    0.12227
 61 Cl   -0.24786   -0.10477    0.20522
 62 Cl    0.00548   -0.00326   -0.26047
 63 Cl    0.02055   -0.25877    0.05566
 64 Cl   -0.54932   -0.02180   -0.27657
 65 Cl    0.16757    0.10614    0.26364
 66 Cl   -0.03516   -0.05916    0.10644
 67 Cl    0.14428   -0.00547    0.04600

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.905473    1.857528   10.220926    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.584170    0.472280   11.933890    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.258950    0.498744   11.896920    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.899896    1.842564   13.679341    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582436    0.537147   15.523414    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.188847    0.537153   15.508550    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.864302    1.822114   17.421910    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.513561    0.605013   19.381407    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.270236    0.558193   19.219650    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.570911    3.174326   11.894887    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581428    3.130369   15.513578    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.606034    3.116650   19.392649    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.145125    1.796368   10.090617    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.820672    0.483124   11.870237    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.129054    1.825403   13.686887    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.819503    0.554227   15.490803    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.144217    1.856182   17.392463    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.798871    0.583461   19.161078    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.552029    1.844843   10.044397    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.510035    4.493991   10.073116    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.226090    3.189899   11.909849    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.855642    3.172739   11.867162    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.520442    1.851338   13.689088    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.512415    4.474351   13.706152    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193641    3.121656   15.522095    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.818925    3.138564   15.501630    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.503528    1.838728   17.382510    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.489162    4.409521   17.318409    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.215792    3.097700   19.184743    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.750607    3.111131   19.216028    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.962033    4.484856    9.942590    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.926589    7.013848   10.042357    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.580184    5.738125   11.823754    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.182932    5.762284   11.841728    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887816    4.454261   13.727873    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888164    7.042553   13.735725    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.585270    5.774386   15.538818    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189342    5.750299   15.545338    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.861894    4.418883   17.369093    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.901608    7.107424   17.376746    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.591723    5.779941   19.176006    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.169850    5.728936   19.191280    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.094132    4.503675    9.878181    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.154255    7.019811    9.821606    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.857337    5.775301   11.823744    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.129006    4.459665   13.711108    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.127981    7.056411   13.708561    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810652    5.753902   15.548580    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.155620    4.414970   17.326269    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.142920    7.115062   17.302207    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.798156    5.774424   18.991164    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.457156    7.038483   10.046821    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.516404    7.055162   13.724689    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.468795    7.104330   17.338645    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.809785    4.294497   21.052355    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.563205    3.277053    8.194408    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.285454    5.451475    6.920367    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.585327    1.892153   21.395115    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.642603    7.013388   20.659688    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.329806    0.438251    8.306062    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.101782    5.699642    7.803929    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.455440    2.242065   22.577184    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.985159    7.227459   21.018624    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.835962    0.551370    8.544019    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.158147    6.033216    6.681110    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.663705    1.333601   22.510681    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.892221    4.574305   20.672763    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.656990    2.998994    8.531766    ( 0.0000,  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 20:04:53 -4598.078955  -1.76
iter:   2 20:05:49 -4597.871615  -2.70  -2.26
iter:   3 20:06:35 -4597.435379  -3.32  -2.33
iter:   4 20:07:21 -4597.301816  -2.96  -2.48
iter:   5 20:08:07 -4597.270824c -3.62  -2.78
iter:   6 20:08:53 -4597.257423c -3.68  -2.92
iter:   7 20:09:39 -4597.262047c -4.06  -3.03
iter:   8 20:10:26 -4597.246410c -4.30  -3.23
iter:   9 20:11:12 -4597.247919c -4.30  -3.32
iter:  10 20:11:59 -4597.244636c -5.20  -3.55
iter:  11 20:12:45 -4597.243945c -5.57  -3.63
iter:  12 20:13:31 -4597.243605c -5.35  -3.70
iter:  13 20:14:17 -4597.243552c -6.55  -3.96
iter:  14 20:15:03 -4597.243619c -5.90  -4.02c
iter:  15 20:15:48 -4597.243549c -7.16  -4.20c
iter:  16 20:16:34 -4597.243437c -6.06  -4.27c
iter:  17 20:17:20 -4597.243430c -7.54c -4.44c

Converged after 17 iterations.

Dipole moment: (-7.933679, -37.436065, -0.044810) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +554.122270
Potential:     -573.270768
External:        +0.000000
XC:            -4577.164159
Entropy (-ST):   -0.570112
Local:           -0.645716
--------------------------
Free energy:   -4597.528486
Extrapolated:  -4597.243430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.32946    1.91921
  0   345     -0.18872    1.70649
  0   346     -0.15330    1.60630
  0   347      0.00373    0.91810

  1   344     -0.27182    1.86061
  1   345     -0.12462    1.50774
  1   346      0.00217    0.92584
  1   347      0.08855    0.53304


Fermi level: -0.01269

No gap

Forces in eV/Ang:
  0 Cu    0.00565    0.00098    0.06812
  1 Cu    0.01407    0.13010   -0.05642
  2 Cu   -0.04834    0.08301   -0.04890
  3 Cu   -0.01124   -0.05571   -0.04971
  4 Cu   -0.01023    0.01453    0.00342
  5 Cu    0.02183    0.05551    0.03926
  6 Cu   -0.02602    0.05113   -0.01264
  7 Cu   -0.00441   -0.08575   -0.02635
  8 Cu   -0.08891    0.05410   -0.05322
  9 Cu    0.01699   -0.00655   -0.06890
 10 Cu    0.04429   -0.02874    0.01652
 11 Cu    0.07754    0.07736   -0.10570
 12 Cu   -0.08419    0.03269    0.03250
 13 Cu   -0.07203    0.07983   -0.03640
 14 Cu    0.00333    0.01237   -0.03630
 15 Cu    0.01880   -0.01638    0.14693
 16 Cu    0.00877   -0.05177    0.02595
 17 Cu   -0.06134    0.04044    0.05123
 18 Cu   -0.03040   -0.00928    0.00369
 19 Cu   -0.02145    0.09893    0.00178
 20 Cu   -0.04963   -0.12000   -0.02525
 21 Cu   -0.02553   -0.06668   -0.02279
 22 Cu    0.01997   -0.02059   -0.01187
 23 Cu    0.02346    0.02813   -0.01433
 24 Cu   -0.03360   -0.00436    0.00804
 25 Cu    0.00771   -0.02868    0.06742
 26 Cu    0.00076   -0.01207    0.05532
 27 Cu   -0.00488    0.10324   -0.01666
 28 Cu   -0.00172   -0.05846    0.02192
 29 Cu    0.07272   -0.01334   -0.05903
 30 Cu   -0.07009   -0.00656    0.07443
 31 Cu   -0.03687   -0.00066   -0.06512
 32 Cu   -0.05577    0.04240   -0.03552
 33 Cu    0.05538   -0.03079   -0.04544
 34 Cu    0.01833    0.05619   -0.06748
 35 Cu   -0.00504    0.00484   -0.09249
 36 Cu    0.00955   -0.04063    0.05704
 37 Cu   -0.01662    0.00350    0.01025
 38 Cu    0.00048    0.08950    0.04296
 39 Cu    0.05763   -0.09334   -0.01475
 40 Cu   -0.00380    0.05172    0.02827
 41 Cu   -0.05304   -0.00644   -0.01220
 42 Cu   -0.02367   -0.06065   -0.03336
 43 Cu    0.03966    0.02951    0.04218
 44 Cu   -0.00669   -0.04666   -0.02080
 45 Cu   -0.01163    0.05078    0.02012
 46 Cu    0.02131   -0.02530   -0.00533
 47 Cu    0.03336    0.03583    0.05801
 48 Cu   -0.01411    0.09765    0.11425
 49 Cu   -0.04635   -0.09310    0.03160
 50 Cu    0.04658   -0.01304   -0.01676
 51 Cu   -0.05052   -0.20746    0.19682
 52 Cu    0.01245   -0.04616   -0.05528
 53 Cu   -0.01767   -0.06106    0.00082
 54 Cl    0.11170    0.07789   -0.11521
 55 Cl    0.06544    0.04059    0.05150
 56 Cl   -0.98800   -0.17502   -0.09273
 57 Cl   -0.00272   -0.07959   -0.15582
 58 Cl    0.20561    0.04734    0.29273
 59 Cl    0.28273    0.09822    0.14379
 60 Cl   -0.09556   -0.11967    0.19493
 61 Cl    0.10649    0.07197    0.17852
 62 Cl   -0.02240   -0.08371   -0.12291
 63 Cl    0.04121   -0.11796   -0.41105
 64 Cl    0.73897    0.34283   -0.39643
 65 Cl   -0.17671   -0.05262    0.19185
 66 Cl   -0.12405   -0.07535    0.30293
 67 Cl    0.21454    0.02710   -0.19800

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.899706    1.865305   10.237206    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.574720    0.492584   11.962274    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.269379    0.510573   11.914214    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.902703    1.833796   13.664886    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581366    0.538539   15.507928    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185686    0.543683   15.506243    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.857871    1.831401   17.419016    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.512258    0.588249   19.400363    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.248952    0.541105   19.181977    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.555871    3.176475   11.902918    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.599924    3.124187   15.501072    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.613986    3.129845   19.407358    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.141616    1.806295   10.096547    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.804757    0.495814   11.868485    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121483    1.834074   13.693150    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.833587    0.557180   15.504723    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.153019    1.851882   17.384219    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.793521    0.568471   19.149496    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.523891    1.862416   10.017473    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.496898    4.470995   10.090625    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.233721    3.178027   11.937778    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.865165    3.153296   11.860148    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.535635    1.850639   13.705966    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.526463    4.487089   13.720811    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.180072    3.119267   15.501203    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.822039    3.141992   15.513547    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.498999    1.833473   17.381380    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.474557    4.418244   17.284692    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.222078    3.107389   19.164452    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.764757    3.132135   19.180751    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.953194    4.477324    9.974891    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.922861    7.009564   10.054624    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.571844    5.744362   11.819419    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.183733    5.765305   11.844631    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.890941    4.459860   13.711155    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.880803    7.035993   13.726934    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.599304    5.760507   15.531764    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.178910    5.749737   15.524208    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.854189    4.439174   17.381901    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.919040    7.087298   17.378081    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.585788    5.812870   19.206895    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.169815    5.711210   19.226215    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.098399    4.492227    9.843996    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.146261    7.023333    9.803730    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.870051    5.764089   11.834347    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.122052    4.469806   13.722062    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.139034    7.051174   13.726140    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.814317    5.760326   15.558723    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.171425    4.424245   17.326780    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.147101    7.097628   17.275653    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.788917    5.774000   18.977516    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.461202    7.051749   10.108219    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.525740    7.047461   13.720621    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.451142    7.099753   17.316102    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.817146    4.273206   21.043898    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.611792    3.322613    8.203772    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.206234    5.418429    6.779070    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.584353    1.881850   21.379389    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.680377    6.990257   20.678403    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.346838    0.421438    8.308995    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.078845    5.671376    7.805844    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.424527    2.270456   22.709843    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.007916    7.263655   21.011229    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.830957    0.518040    8.540966    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.141054    6.095673    6.509995    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.671019    1.295395   22.661060    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.880524    4.582055   20.682734    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.715656    2.992680    8.525453    ( 0.0000,  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 20:18:31 -4599.792203  -1.61
iter:   2 20:19:17 -4597.941808  -2.31  -2.02
iter:   3 20:20:02 -4597.966083  -2.94  -2.35
iter:   4 20:20:48 -4597.526722  -3.44  -2.38
iter:   5 20:21:34 -4597.440049  -3.67  -2.57
iter:   6 20:22:20 -4597.428176c -3.48  -2.82
iter:   7 20:23:06 -4597.425947c -3.68  -2.99
iter:   8 20:23:52 -4597.419387c -4.58  -3.27
iter:   9 20:24:38 -4597.416216c -5.36  -3.36
iter:  10 20:25:24 -4597.414381c -4.37  -3.45
iter:  11 20:26:10 -4597.414762c -5.34  -3.56
iter:  12 20:26:56 -4597.414383c -5.64  -3.58
iter:  13 20:27:42 -4597.412578c -5.16  -3.78
iter:  14 20:28:28 -4597.412400c -5.62  -3.95
iter:  15 20:29:14 -4597.412455c -6.26  -4.19c
iter:  16 20:30:00 -4597.412391c -6.70  -4.28c
iter:  17 20:30:45 -4597.412390c -6.53  -4.40c
iter:  18 20:31:31 -4597.412406c -7.15  -4.51c
iter:  19 20:32:17 -4597.412414c -7.28  -4.60c
iter:  20 20:33:02 -4597.412400c -7.75c -4.74c

Converged after 20 iterations.

Dipole moment: (-9.869378, -38.761927, 0.031401) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +551.022804
Potential:     -571.217807
External:        +0.000000
XC:            -4576.284383
Entropy (-ST):   -0.573587
Local:           -0.646220
--------------------------
Free energy:   -4597.699193
Extrapolated:  -4597.412400

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.34928    1.91243
  0   345     -0.21068    1.69047
  0   346     -0.18027    1.60233
  0   347     -0.03141    0.95253

  1   344     -0.28912    1.84576
  1   345     -0.14403    1.47432
  1   346     -0.02034    0.89751
  1   347      0.05952    0.53619


Fermi level: -0.04091

No gap

Forces in eV/Ang:
  0 Cu    0.06646   -0.11287    0.04188
  1 Cu   -0.00992    0.04135   -0.17205
  2 Cu   -0.06099    0.01779   -0.10917
  3 Cu   -0.01870   -0.00696    0.03608
  4 Cu    0.00007   -0.00326    0.01727
  5 Cu    0.03332    0.03516    0.04222
  6 Cu   -0.02978    0.02996   -0.01443
  7 Cu    0.01300   -0.05150   -0.10641
  8 Cu   -0.06497    0.07965   -0.01585
  9 Cu    0.05421    0.03806   -0.07189
 10 Cu   -0.04240    0.01732    0.06698
 11 Cu    0.06075    0.04403   -0.16465
 12 Cu   -0.06902   -0.03097   -0.07774
 13 Cu   -0.02234    0.03159   -0.05315
 14 Cu    0.01633   -0.00399   -0.01132
 15 Cu   -0.01091   -0.05888    0.11212
 16 Cu    0.00635   -0.05143    0.07963
 17 Cu   -0.11234    0.24151   -0.08423
 18 Cu    0.03034   -0.12806    0.07221
 19 Cu    0.01054    0.33564    0.14169
 20 Cu   -0.02618   -0.06223   -0.09852
 21 Cu   -0.11313    0.03945    0.02660
 22 Cu   -0.01670   -0.01535   -0.01101
 23 Cu   -0.01035   -0.07649   -0.09473
 24 Cu    0.02631    0.02580    0.08925
 25 Cu    0.02864   -0.03411    0.06107
 26 Cu    0.02021    0.01358    0.00218
 27 Cu    0.01320    0.07777    0.11363
 28 Cu    0.03580   -0.18394    0.00283
 29 Cu    0.05293   -0.08086   -0.04423
 30 Cu   -0.05610    0.00627    0.07214
 31 Cu   -0.00721    0.03942   -0.07655
 32 Cu   -0.06513    0.03246   -0.03098
 33 Cu    0.05390   -0.07105    0.02308
 34 Cu   -0.02100    0.01073   -0.05662
 35 Cu    0.00580    0.08069   -0.08371
 36 Cu   -0.02482   -0.00216    0.06309
 37 Cu    0.02207    0.00992    0.03020
 38 Cu    0.04005    0.01229    0.00733
 39 Cu   -0.02381   -0.02065    0.00745
 40 Cu   -0.03533   -0.10333   -0.07930
 41 Cu   -0.00916    0.11948   -0.14172
 42 Cu   -0.06078   -0.04380    0.09238
 43 Cu    0.05975    0.01466    0.09571
 44 Cu   -0.02283   -0.03649   -0.07644
 45 Cu    0.03480   -0.01853   -0.01613
 46 Cu   -0.01511    0.03442   -0.05335
 47 Cu    0.02207    0.01588    0.00360
 48 Cu   -0.04229    0.04470    0.11093
 49 Cu   -0.02584   -0.01968    0.14289
 50 Cu    0.06659   -0.03320   -0.06682
 51 Cu   -0.03167   -0.19832    0.06767
 52 Cu   -0.00396    0.00047   -0.05374
 53 Cu    0.04049   -0.04480    0.10568
 54 Cl    0.09059    0.03408    0.05542
 55 Cl   -0.02595   -0.07051   -0.18206
 56 Cl    0.42891    0.30244   -0.22656
 57 Cl    0.01215   -0.04894   -0.09087
 58 Cl    0.15550    0.18319    0.26078
 59 Cl    0.28408    0.12037    0.15902
 60 Cl   -0.03172   -0.05440    0.10300
 61 Cl    0.12030    0.07799    0.18558
 62 Cl   -0.04932   -0.13972    0.08055
 63 Cl    0.00628   -0.04526   -0.30600
 64 Cl   -0.61134   -0.17860   -0.17737
 65 Cl   -0.16156   -0.05127    0.18511
 66 Cl   -0.09066   -0.14901    0.27636
 67 Cl    0.11551    0.02114   -0.18388

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.902060    1.857325   10.251326    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.565185    0.510775   11.965525    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.271976    0.520160   11.916060    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.902869    1.827477   13.659533    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580817    0.538715   15.498800    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.186894    0.551458   15.509439    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.850012    1.841213   17.414353    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.512848    0.570467   19.401037    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.226618    0.534966   19.153103    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.549011    3.181900   11.901773    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.607860    3.122567   15.500259    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.625458    3.144530   19.399233    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.131811    1.810086   10.093015    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.791294    0.508714   11.861739    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117463    1.839864   13.697050    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.842205    0.552236   15.526485    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.161552    1.844349   17.384377    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.778045    0.580012   19.137338    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.507029    1.861892   10.002393    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.489520    4.486565   10.115999    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.238556    3.164475   11.948391    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.859604    3.143622   11.857102    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.544494    1.848749   13.717661    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.534999    4.486668   13.720475    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.173758    3.121001   15.497342    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.827434    3.141339   15.529038    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.496290    1.832357   17.375587    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.464057    4.431502   17.272440    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.231131    3.090647   19.150245    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.780831    3.140728   19.148586    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.941043    4.472157   10.010660    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.919724    7.010259   10.057919    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.558913    5.752022   11.814442    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188298    5.759821   11.852972    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.890675    4.464283   13.693065    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.876212    7.040834   13.711676    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.606700    5.750434   15.533263    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.174056    5.750281   15.511909    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.853522    4.454125   17.391405    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.928903    7.070344   17.380213    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.578412    5.828802   19.227118    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.168691    5.711527   19.241614    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.093941    4.478955    9.832063    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.146077    7.026529    9.802598    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.878087    5.752569   11.835388    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121001    4.474060   13.727654    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.144791    7.052016   13.732746    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.818856    5.766232   15.565739    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.179256    4.433637   17.336299    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.148778    7.084119   17.269663    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.788671    5.769667   18.964287    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.462319    7.048691   10.159142    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.531950    7.042870   13.712242    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.441766    7.092147   17.311074    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.830797    4.266860   21.048310    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.648355    3.347794    8.188653    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.182131    5.425196    6.663688    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.584880    1.869698   21.357676    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.736322    6.986216   20.718883    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.390681    0.421167    8.319814    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.059712    5.646729    7.820053    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.402108    2.293980   22.810259    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.019385    7.276956   21.009381    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.811715    0.489481    8.506034    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.075457    6.122302    6.382196    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.670777    1.266455   22.775520    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.850538    4.577916   20.718216    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.783655    2.987448    8.496652    ( 0.0000,  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 20:34:13 -4598.127380  -1.94
iter:   2 20:34:59 -4597.744175  -2.98  -2.38
iter:   3 20:35:44 -4597.743641  -3.47  -2.57
iter:   4 20:36:30 -4597.613557c -3.74  -2.58
iter:   5 20:37:16 -4597.579564c -3.42  -2.75
iter:   6 20:38:01 -4597.567207c -4.10  -3.06
iter:   7 20:38:47 -4597.574060c -4.24  -3.22
iter:   8 20:39:33 -4597.565114c -4.49  -3.35
iter:   9 20:40:18 -4597.565650c -4.84  -3.50
iter:  10 20:41:04 -4597.564788c -5.59  -3.67
iter:  11 20:41:49 -4597.565072c -5.28  -3.76
iter:  12 20:42:35 -4597.564972c -6.21  -3.85
iter:  13 20:43:21 -4597.564665c -6.23  -4.01c
iter:  14 20:44:06 -4597.564515c -6.08  -4.11c
iter:  15 20:44:52 -4597.564527c -6.74  -4.28c
iter:  16 20:45:37 -4597.564559c -7.13  -4.40c
iter:  17 20:46:23 -4597.564555c -7.10  -4.45c
iter:  18 20:47:08 -4597.564555c -7.29  -4.58c
iter:  19 20:47:54 -4597.564520c -7.27  -4.61c
iter:  20 20:48:39 -4597.564515c -7.89c -4.86c

Converged after 20 iterations.

Dipole moment: (-12.132393, -39.363920, 0.023331) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +547.521505
Potential:     -568.622417
External:        +0.000000
XC:            -4575.536351
Entropy (-ST):   -0.578748
Local:           -0.637879
--------------------------
Free energy:   -4597.853889
Extrapolated:  -4597.564515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.36893    1.89926
  0   345     -0.24165    1.68153
  0   346     -0.21537    1.60472
  0   347     -0.06598    0.95362

  1   344     -0.32239    1.84421
  1   345     -0.17192    1.44890
  1   346     -0.05137    0.88114
  1   347      0.01768    0.56609


Fermi level: -0.07526

No gap

Forces in eV/Ang:
  0 Cu    0.04782   -0.12877   -0.12688
  1 Cu   -0.02484   -0.03062   -0.15816
  2 Cu   -0.04517   -0.05299   -0.08940
  3 Cu   -0.02220    0.03246    0.07985
  4 Cu    0.01743   -0.02641    0.03090
  5 Cu    0.01449   -0.01567    0.02997
  6 Cu   -0.00950   -0.01186   -0.02892
  7 Cu    0.02574   -0.03585   -0.08209
  8 Cu   -0.05776    0.01743    0.05924
  9 Cu    0.02636    0.02094   -0.07732
 10 Cu   -0.07791    0.04429    0.06106
 11 Cu    0.01511    0.01437   -0.07777
 12 Cu    0.03101    0.04743   -0.12646
 13 Cu    0.01827   -0.01781   -0.03400
 14 Cu    0.01301   -0.01227    0.00953
 15 Cu   -0.02120   -0.06352    0.01753
 16 Cu    0.00109   -0.03357    0.07178
 17 Cu   -0.06744    0.17478   -0.00909
 18 Cu    0.03380   -0.04992   -0.03358
 19 Cu    0.02124    0.11671   -0.13141
 20 Cu   -0.01755   -0.02471   -0.12249
 21 Cu   -0.09126    0.07061    0.03273
 22 Cu   -0.03660   -0.01811    0.01616
 23 Cu   -0.02370   -0.10546   -0.05677
 24 Cu    0.05317    0.05337    0.07919
 25 Cu    0.02312   -0.01177    0.02743
 26 Cu    0.02145    0.02574   -0.04981
 27 Cu    0.02341    0.02393    0.15726
 28 Cu    0.02811   -0.05434    0.13845
 29 Cu    0.04662   -0.03811    0.05032
 30 Cu   -0.05510   -0.03364   -0.00507
 31 Cu    0.04883   -0.02654   -0.00079
 32 Cu   -0.01912    0.03810   -0.01092
 33 Cu   -0.03667   -0.03088    0.08479
 34 Cu   -0.03590   -0.01931    0.01019
 35 Cu    0.00388    0.08582   -0.02481
 36 Cu   -0.03249    0.03825    0.01165
 37 Cu    0.04087    0.01535   -0.00492
 38 Cu    0.05488   -0.05118   -0.00046
 39 Cu   -0.08477    0.05379    0.03670
 40 Cu   -0.05974   -0.17241   -0.06428
 41 Cu    0.05283    0.12220   -0.07323
 42 Cu   -0.03152   -0.07592    0.09770
 43 Cu    0.00715    0.00771    0.03633
 44 Cu   -0.00501    0.01183   -0.02029
 45 Cu    0.04324   -0.04979   -0.01806
 46 Cu   -0.03650    0.05627   -0.05688
 47 Cu   -0.00404   -0.01176   -0.05511
 48 Cu   -0.02592   -0.01646    0.06318
 49 Cu   -0.00787    0.04626    0.17563
 50 Cu    0.04183   -0.02033    0.09054
 51 Cu    0.06398   -0.01954   -0.17555
 52 Cu   -0.01381    0.03538   -0.02878
 53 Cu    0.06358    0.01116    0.11898
 54 Cl    0.09590   -0.02229   -0.05279
 55 Cl   -0.11569   -0.08529    0.07484
 56 Cl    0.14687    0.16478   -0.15357
 57 Cl    0.02178    0.01228   -0.13714
 58 Cl    0.05172    0.23339    0.05692
 59 Cl    0.17596    0.08494    0.02461
 60 Cl    0.03464    0.05047    0.11986
 61 Cl    0.01157    0.00889    0.16226
 62 Cl   -0.08332   -0.11146    0.04057
 63 Cl    0.01247   -0.07869   -0.03346
 64 Cl   -0.26571   -0.06970   -0.20251
 65 Cl   -0.02775    0.01783    0.16093
 66 Cl   -0.01037   -0.21459    0.08081
 67 Cl    0.02998    0.09860   -0.00603

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.911873    1.828355   10.217878    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.556309    0.523919   11.941171    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.262382    0.519333   11.904416    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.898896    1.822998   13.662370    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582824    0.536075   15.495034    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190878    0.558482   15.517319    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.843164    1.849941   17.408773    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.516906    0.544095   19.390331    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.193275    0.535711   19.148814    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.549762    3.192476   11.887750    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.605003    3.125197   15.507191    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.639248    3.159829   19.377974    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.128558    1.832802   10.088063    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.781136    0.517554   11.852332    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116066    1.843810   13.698331    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.846831    0.540055   15.551521    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.166878    1.832354   17.399196    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.752966    0.610194   19.141903    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.493393    1.855337    9.991057    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.483751    4.512838   10.117379    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.235354    3.145827   11.939233    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.843127    3.143904   11.860916    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.547499    1.842523   13.727537    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.538687    4.474617   13.714546    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.175818    3.128421   15.501334    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.834538    3.137116   15.548076    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.496485    1.836061   17.378431    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.462310    4.447968   17.283561    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.245563    3.067849   19.156771    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.805059    3.145949   19.140902    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.918931    4.462216   10.030236    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.927277    6.999979   10.059723    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.545949    5.765745   11.803035    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.186192    5.749907   11.858359    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887157    4.468839   13.676604    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.873173    7.055204   13.691237    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.608603    5.745415   15.538471    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.175248    5.754008   15.500804    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.859335    4.462411   17.398734    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.926003    7.061854   17.385448    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.563392    5.819440   19.232653    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.175115    5.729065   19.239117    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.085579    4.455537    9.834414    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.145020    7.033374    9.807064    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.882329    5.741599   11.830138    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.125618    4.473733   13.731258    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.145288    7.058986   13.730186    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.823496    5.772055   15.566225    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.179565    4.439120   17.357491    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.144162    7.077621   17.293415    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.792406    5.767637   18.994853    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.478090    7.043175   10.163979    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.535041    7.041045   13.698505    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.446480    7.088856   17.321223    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.863932    4.266828   21.028403    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.653190    3.358921    8.199724    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.147633    5.456518    6.529183    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.589010    1.860828   21.314233    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.769646    7.009097   20.760227    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.455912    0.439612    8.339067    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.044584    5.631245    7.854490    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.386112    2.292644   22.938086    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.016138    7.268084   20.999280    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.827970    0.443619    8.469364    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.015672    6.144371    6.214182    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.665992    1.258404   22.912625    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.844714    4.547703   20.765718    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.827530    2.995203    8.472581    ( 0.0000,  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 20:49:50 -4598.935261  -1.82
iter:   2 20:50:36 -4597.853243  -2.69  -2.19
iter:   3 20:51:21 -4597.831846  -3.71  -2.59
iter:   4 20:52:07 -4597.820893c -3.93  -2.65
iter:   5 20:52:52 -4597.755856c -3.36  -2.67
iter:   6 20:53:38 -4597.741755c -4.22  -3.07
iter:   7 20:54:23 -4597.746976c -4.31  -3.18
iter:   8 20:55:08 -4597.741370c -4.96  -3.32
iter:   9 20:55:54 -4597.739707c -4.71  -3.55
iter:  10 20:56:39 -4597.739594c -6.01  -3.70
iter:  11 20:57:25 -4597.739855c -5.20  -3.74
iter:  12 20:58:10 -4597.739528c -6.16  -3.85
iter:  13 20:58:56 -4597.739302c -6.19  -4.06c
iter:  14 20:59:41 -4597.739268c -6.72  -4.18c
iter:  15 21:00:27 -4597.739323c -6.47  -4.26c
iter:  16 21:01:12 -4597.739292c -7.23  -4.37c
iter:  17 21:01:58 -4597.739266c -7.10  -4.50c
iter:  18 21:02:43 -4597.739277c -7.49c -4.67c

Converged after 18 iterations.

Dipole moment: (-15.172341, -39.944931, 0.011536) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +546.070691
Potential:     -567.641292
External:        +0.000000
XC:            -4575.237377
Entropy (-ST):   -0.580246
Local:           -0.641177
--------------------------
Free energy:   -4598.029400
Extrapolated:  -4597.739277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.35347    1.88600
  0   345     -0.24083    1.68572
  0   346     -0.21205    1.60177
  0   347     -0.05706    0.92113

  1   344     -0.32654    1.85336
  1   345     -0.16986    1.45023
  1   346     -0.05048    0.88852
  1   347      0.01613    0.58223


Fermi level: -0.07287

No gap

Forces in eV/Ang:
  0 Cu   -0.02554   -0.02968   -0.12630
  1 Cu    0.01544   -0.05444   -0.06773
  2 Cu   -0.00177   -0.05935   -0.02949
  3 Cu   -0.02102    0.05889    0.06239
  4 Cu    0.01748   -0.03804    0.05743
  5 Cu   -0.00489   -0.07019    0.01659
  6 Cu    0.04202   -0.03435   -0.03657
  7 Cu   -0.02997    0.02026   -0.08913
  8 Cu    0.02237   -0.01235    0.07114
  9 Cu   -0.00244   -0.06954   -0.05289
 10 Cu   -0.05832    0.04713    0.04306
 11 Cu   -0.00622   -0.04318   -0.02580
 12 Cu    0.05754    0.04706   -0.07304
 13 Cu    0.03414   -0.01655   -0.03162
 14 Cu    0.01066   -0.02115    0.00212
 15 Cu   -0.03269   -0.03514   -0.07875
 16 Cu   -0.00047   -0.00076   -0.00060
 17 Cu   -0.00536   -0.00744    0.09067
 18 Cu    0.08659    0.00483   -0.02910
 19 Cu   -0.02448   -0.02814   -0.16470
 20 Cu   -0.03202    0.00113   -0.10911
 21 Cu   -0.02127    0.04760    0.00525
 22 Cu   -0.05262   -0.01103    0.01432
 23 Cu   -0.02962   -0.07412   -0.00971
 24 Cu    0.04095    0.06412    0.05989
 25 Cu   -0.00176    0.02146   -0.01310
 26 Cu   -0.00774    0.03225   -0.09149
 27 Cu    0.05097   -0.01842    0.12351
 28 Cu    0.04581    0.02831    0.09640
 29 Cu   -0.00693    0.01956    0.11146
 30 Cu    0.01242   -0.04399   -0.04265
 31 Cu    0.07108   -0.03390    0.03335
 32 Cu    0.02075    0.01288    0.04221
 33 Cu   -0.03289    0.02845    0.06759
 34 Cu   -0.03114   -0.04570    0.07895
 35 Cu    0.00126    0.04405    0.05401
 36 Cu   -0.03512    0.07890   -0.02542
 37 Cu    0.04065    0.01703   -0.00642
 38 Cu    0.05701   -0.08491   -0.02876
 39 Cu   -0.07763    0.08592    0.04247
 40 Cu   -0.01276   -0.11857   -0.02139
 41 Cu    0.04728    0.06160   -0.02020
 42 Cu   -0.01996   -0.02971    0.14058
 43 Cu    0.03866   -0.03405    0.03893
 44 Cu   -0.01747    0.05208    0.05160
 45 Cu    0.02005   -0.04278   -0.02972
 46 Cu   -0.04066    0.03157   -0.04231
 47 Cu   -0.01951   -0.03470   -0.06954
 48 Cu   -0.00912   -0.02512   -0.02701
 49 Cu   -0.01262    0.06352    0.10083
 50 Cu    0.01606   -0.02472    0.18021
 51 Cu    0.00453    0.01982   -0.19456
 52 Cu   -0.02754    0.04691    0.00464
 53 Cu    0.02807    0.02170    0.06894
 54 Cl    0.07574   -0.02322    0.05067
 55 Cl   -0.17089   -0.09772    0.01114
 56 Cl   -0.10072    0.02961   -0.08098
 57 Cl    0.02665    0.05004   -0.06904
 58 Cl    0.06622    0.14005   -0.02255
 59 Cl    0.05337   -0.01082   -0.16704
 60 Cl    0.10453    0.09696    0.02774
 61 Cl    0.09972    0.06018    0.14378
 62 Cl   -0.10028   -0.05060    0.03457
 63 Cl   -0.06869    0.02336    0.01255
 64 Cl    0.04380    0.02722   -0.20995
 65 Cl   -0.09496   -0.03558    0.13930
 66 Cl   -0.06140   -0.14041   -0.05641
 67 Cl    0.06187    0.11089    0.02920

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.915659    1.804938   10.184625    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.552731    0.531374   11.918348    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.256217    0.515048   11.893692    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.893627    1.824919   13.668358    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.585864    0.530151   15.498509    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193304    0.556685   15.525445    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.842310    1.853999   17.401093    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.513621    0.525401   19.373919    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.171101    0.536893   19.148541    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.549301    3.191535   11.871427    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.599041    3.131225   15.516769    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.652306    3.167883   19.359223    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.129190    1.852876   10.077467    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.774613    0.525581   11.840194    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116174    1.845101   13.697910    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.848107    0.527750   15.563777    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.172390    1.822950   17.409557    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.731157    0.631039   19.156717    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.492929    1.852928    9.977675    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.473300    4.535956   10.108832    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.228653    3.129377   11.922190    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.830177    3.146309   11.862298    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.545216    1.836228   13.736302    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.539689    4.459593   13.710268    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.180100    3.140769   15.509221    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.839902    3.136198   15.562127    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.494916    1.842489   17.372030    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.466763    4.460551   17.301951    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.264422    3.048154   19.165567    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.822095    3.152169   19.142846    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.905143    4.451227   10.043744    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.941628    6.986238   10.065764    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.536930    5.777910   11.797958    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.183640    5.745789   11.866798    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881788    4.468391   13.671928    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.870264    7.069609   13.680836    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.606979    5.749494   15.540838    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.179720    5.759000   15.491730    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.868845    4.462767   17.403319    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.918654    7.061290   17.394330    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.552758    5.805780   19.238707    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.181911    5.745174   19.237927    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.075789    4.434719    9.848900    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.151154    7.034223    9.812496    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.884226    5.737851   11.831730    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.130393    4.470695   13.731105    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.142692    7.066311   13.724383    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.825928    5.773543   15.561256    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.180318    4.443272   17.370980    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.137915    7.076523   17.319036    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.796451    5.763562   19.033765    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.486089    7.035108   10.157162    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.535181    7.043394   13.687665    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.450607    7.086645   17.333809    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.899715    4.258710   21.020419    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.639507    3.365014    8.204528    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.110310    5.480396    6.384833    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.595241    1.858471   21.277003    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.801122    7.036670   20.789315    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.511627    0.448180    8.337123    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.042116    5.625058    7.878938    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.373422    2.307380   23.085984    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.005391    7.264579   20.992378    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.839329    0.411386    8.442772    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.962336    6.172281    6.023456    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.661485    1.235588   23.069225    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.836964    4.513082   20.794112    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.867519    3.010449    8.459343    ( 0.0000,  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 21:03:55 -4598.929027  -1.84
iter:   2 21:04:40 -4598.175565  -2.66  -2.22
iter:   3 21:05:26 -4598.071212  -3.28  -2.49
iter:   4 21:06:11 -4597.911285c -4.05  -2.54
iter:   5 21:06:57 -4597.891727c -3.35  -2.76
iter:   6 21:07:42 -4597.879133c -4.23  -3.08
iter:   7 21:08:28 -4597.874699c -4.51  -3.10
iter:   8 21:09:13 -4597.873867c -4.51  -3.20
iter:   9 21:09:59 -4597.872308c -5.18  -3.47
iter:  10 21:10:44 -4597.871425c -4.80  -3.52
iter:  11 21:11:30 -4597.870142c -5.88  -3.60
iter:  12 21:12:16 -4597.869828c -5.69  -3.81
iter:  13 21:13:01 -4597.869781c -5.84  -3.98
iter:  14 21:13:47 -4597.869882c -6.07  -4.15c
iter:  15 21:14:33 -4597.869730c -6.50  -4.32c
iter:  16 21:15:18 -4597.869708c -6.68  -4.42c
iter:  17 21:16:04 -4597.869706c -7.29  -4.55c
iter:  18 21:16:50 -4597.869696c -7.95c -4.67c

Converged after 18 iterations.

Dipole moment: (-17.886648, -40.356560, 0.014625) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +543.287608
Potential:     -565.645863
External:        +0.000000
XC:            -4574.577921
Entropy (-ST):   -0.579905
Local:           -0.643568
--------------------------
Free energy:   -4598.159648
Extrapolated:  -4597.869696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.34523    1.87701
  0   345     -0.24187    1.68891
  0   346     -0.21235    1.60325
  0   347     -0.05082    0.89104

  1   344     -0.33218    1.86106
  1   345     -0.17219    1.46011
  1   346     -0.05134    0.89360
  1   347      0.01622    0.58255


Fermi level: -0.07270

No gap

Forces in eV/Ang:
  0 Cu   -0.03306    0.01130   -0.10094
  1 Cu    0.04274   -0.05351    0.02437
  2 Cu    0.00925   -0.02611   -0.00566
  3 Cu   -0.00623    0.05270    0.04348
  4 Cu    0.00314   -0.01627    0.05545
  5 Cu   -0.02214   -0.07324   -0.00707
  6 Cu    0.07708   -0.04095   -0.01909
  7 Cu   -0.05042    0.06714   -0.06077
  8 Cu    0.07863   -0.01352    0.05984
  9 Cu   -0.01504   -0.09393    0.02107
 10 Cu   -0.02595    0.02528    0.01641
 11 Cu   -0.00095   -0.07577   -0.00694
 12 Cu    0.04061   -0.02265   -0.05544
 13 Cu    0.05358   -0.01136   -0.02077
 14 Cu    0.00309   -0.02291    0.00930
 15 Cu   -0.03836    0.01235   -0.11079
 16 Cu   -0.04114    0.02543   -0.04145
 17 Cu    0.01973   -0.06797    0.07574
 18 Cu    0.10364    0.01545   -0.01077
 19 Cu   -0.03069   -0.13076   -0.13630
 20 Cu   -0.02968    0.03043   -0.04444
 21 Cu    0.01710    0.01759   -0.01865
 22 Cu   -0.05500    0.01143   -0.00164
 23 Cu   -0.04354   -0.02605    0.01126
 24 Cu    0.01897    0.03327    0.03106
 25 Cu   -0.01948    0.02833   -0.04945
 26 Cu    0.01438    0.00490   -0.05244
 27 Cu    0.06673   -0.03093    0.06177
 28 Cu    0.02522    0.08995    0.05682
 29 Cu   -0.04813   -0.00323    0.10203
 30 Cu    0.05387   -0.01170   -0.05791
 31 Cu    0.01262    0.03564   -0.03462
 32 Cu    0.06402   -0.03377    0.08246
 33 Cu   -0.01170    0.02592    0.04927
 34 Cu   -0.01397   -0.04978    0.08527
 35 Cu    0.00972   -0.00078    0.08317
 36 Cu   -0.02294    0.07715   -0.02287
 37 Cu    0.02366    0.00795    0.02248
 38 Cu    0.04292   -0.06017   -0.04021
 39 Cu   -0.05984    0.06325    0.02786
 40 Cu    0.04997   -0.06665   -0.00251
 41 Cu    0.01516   -0.02659    0.04442
 42 Cu   -0.01353    0.06103    0.10299
 43 Cu    0.05393   -0.04350    0.02175
 44 Cu   -0.05691    0.05443    0.06414
 45 Cu    0.00140   -0.03251   -0.03163
 46 Cu   -0.03249    0.00197   -0.01971
 47 Cu   -0.02631   -0.03607   -0.04410
 48 Cu   -0.00476   -0.00639   -0.07222
 49 Cu   -0.01746    0.04819    0.02445
 50 Cu   -0.00918   -0.00031    0.16430
 51 Cu   -0.00231    0.06227   -0.17954
 52 Cu   -0.03720    0.04233    0.04113
 53 Cu    0.00734   -0.00042    0.02668
 54 Cl    0.06518    0.02943    0.09496
 55 Cl   -0.17798   -0.08449   -0.07866
 56 Cl   -0.14801   -0.01090   -0.04711
 57 Cl    0.02622    0.04041   -0.02293
 58 Cl    0.05725    0.05687   -0.02544
 59 Cl    0.00632   -0.08786   -0.18601
 60 Cl    0.12156    0.06618    0.01944
 61 Cl   -0.08312   -0.06161    0.11877
 62 Cl   -0.09396   -0.04491    0.07876
 63 Cl   -0.12319    0.07244    0.01715
 64 Cl    0.14273    0.04843   -0.18864
 65 Cl    0.10315    0.08373    0.12167
 66 Cl   -0.08026   -0.05755   -0.06496
 67 Cl    0.05126    0.12200   -0.01113

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.919445    1.781521   10.151372    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.549152    0.538829   11.895525    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.250052    0.510762   11.882967    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.888359    1.826841   13.674345    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.588905    0.524228   15.501983    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195730    0.554888   15.533571    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.841457    1.858057   17.393413    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.510336    0.506708   19.357507    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.148928    0.538074   19.148267    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.548839    3.190594   11.855104    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.593080    3.137253   15.526346    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.665364    3.175938   19.340472    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.129821    1.872949   10.066871    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.768089    0.533609   11.828056    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116282    1.846392   13.697490    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.849384    0.515444   15.576034    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.177901    1.813545   17.419917    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.709348    0.651885   19.171530    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.492464    1.850519    9.964293    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.462849    4.559075   10.100286    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.221953    3.112927   11.905147    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.817228    3.148714   11.863680    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.542934    1.829932   13.745068    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.540691    4.444569   13.705989    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.184382    3.153117   15.517108    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.845266    3.135279   15.576179    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.493347    1.848916   17.365629    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.471216    4.473135   17.320341    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.283281    3.028458   19.174364    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.839130    3.158388   19.144790    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.891356    4.440239   10.057253    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.955979    6.972497   10.071804    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.527911    5.790074   11.792880    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.181088    5.741671   11.875237    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876420    4.467944   13.667251    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.867354    7.084013   13.670434    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.605356    5.753573   15.543206    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184192    5.763992   15.482655    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.878355    4.463123   17.407904    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.911305    7.060726   17.403211    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.542124    5.792121   19.244762    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.188708    5.761284   19.236737    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.066000    4.413901    9.863387    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.157287    7.035072    9.817929    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.886122    5.734102   11.833322    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.135167    4.467656   13.730951    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.140097    7.073635   13.718579    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.828361    5.775031   15.556287    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.181071    4.447425   17.384469    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.131668    7.075425   17.344656    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.800496    5.759487   19.072678    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.494087    7.027041   10.150346    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.535321    7.045744   13.676825    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.454733    7.084435   17.346395    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.935497    4.250592   21.012434    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.625824    3.371107    8.209332    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.072987    5.504275    6.240482    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.601471    1.856113   21.239774    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.832599    7.064244   20.818403    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.567341    0.456749    8.335178    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.039648    5.618872    7.903387    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.360731    2.322115   23.233882    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.994644    7.261074   20.985475    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.850689    0.379152    8.416180    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.909000    6.200192    5.832731    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.656978    1.212772   23.225825    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.829213    4.478462   20.822507    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.907508    3.025694    8.446105    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:18:02 -4598.900084  -1.84
iter:   2 21:18:47 -4598.040699  -2.74  -2.23
iter:   3 21:19:33 -4598.033885  -3.59  -2.61
iter:   4 21:20:19 -4597.958231c -4.10  -2.62
iter:   5 21:21:05 -4597.932839c -3.31  -2.76
iter:   6 21:21:51 -4597.917554c -4.31  -3.09
iter:   7 21:22:36 -4597.917104c -4.33  -3.16
iter:   8 21:23:22 -4597.916487c -5.06  -3.31
iter:   9 21:24:08 -4597.913300c -4.64  -3.50
iter:  10 21:24:54 -4597.913252c -5.50  -3.66
iter:  11 21:25:40 -4597.913170c -5.91  -3.74
iter:  12 21:26:26 -4597.912817c -5.58  -3.76
iter:  13 21:27:12 -4597.912649c -6.13  -4.10c
iter:  14 21:27:58 -4597.912671c -6.54  -4.28c
iter:  15 21:28:44 -4597.912698c -6.96  -4.33c
iter:  16 21:29:29 -4597.912618c -6.34  -4.38c
iter:  17 21:30:15 -4597.912616c -7.62c -4.66c

Converged after 17 iterations.

Dipole moment: (-20.422326, -40.636156, 0.019724) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +541.309488
Potential:     -564.286498
External:        +0.000000
XC:            -4574.001511
Entropy (-ST):   -0.579332
Local:           -0.644430
--------------------------
Free energy:   -4598.202282
Extrapolated:  -4597.912616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.33633    1.86838
  0   345     -0.24161    1.69256
  0   346     -0.21113    1.60467
  0   347     -0.04372    0.86427

  1   344     -0.33542    1.86726
  1   345     -0.17348    1.47167
  1   346     -0.05077    0.89898
  1   347      0.01793    0.58233


Fermi level: -0.07104

No gap

Forces in eV/Ang:
  0 Cu   -0.03927    0.05094   -0.07868
  1 Cu    0.06922   -0.05363    0.11237
  2 Cu    0.02116    0.00270    0.01470
  3 Cu    0.00905    0.04614    0.02164
  4 Cu   -0.01118    0.00551    0.04881
  5 Cu   -0.03801   -0.07752   -0.03255
  6 Cu    0.11478   -0.04930   -0.00780
  7 Cu   -0.06967    0.12198   -0.02576
  8 Cu    0.13378   -0.02032    0.04903
  9 Cu   -0.03174   -0.11720    0.10704
 10 Cu    0.00597    0.00478   -0.01316
 11 Cu    0.00170   -0.10862    0.01260
 12 Cu    0.02292   -0.10384   -0.03745
 13 Cu    0.07277   -0.00750   -0.00925
 14 Cu   -0.00479   -0.02273    0.01216
 15 Cu   -0.04643    0.06132   -0.14490
 16 Cu   -0.08584    0.05249   -0.08817
 17 Cu    0.03916   -0.12203    0.05921
 18 Cu    0.11993    0.02122    0.00813
 19 Cu   -0.03763   -0.24097   -0.10852
 20 Cu   -0.02605    0.05986    0.01708
 21 Cu    0.05587   -0.01503   -0.04312
 22 Cu   -0.05547    0.03417   -0.02081
 23 Cu   -0.05684    0.02335    0.03007
 24 Cu   -0.00101    0.00250   -0.00054
 25 Cu   -0.03691    0.03589   -0.08858
 26 Cu    0.03691   -0.02448   -0.01692
 27 Cu    0.08482   -0.04841   -0.00343
 28 Cu    0.00890    0.14723    0.01545
 29 Cu   -0.08876   -0.02348    0.09052
 30 Cu    0.09949    0.02906   -0.07981
 31 Cu   -0.04600    0.10154   -0.10693
 32 Cu    0.10998   -0.08030    0.12145
 33 Cu    0.00946    0.02131    0.03426
 34 Cu    0.00302   -0.05400    0.08867
 35 Cu    0.01745   -0.04356    0.10642
 36 Cu   -0.01114    0.07165   -0.02545
 37 Cu    0.00676   -0.00245    0.04535
 38 Cu    0.02774   -0.03359   -0.05801
 39 Cu   -0.04341    0.03775    0.00508
 40 Cu    0.11371   -0.01463    0.01916
 41 Cu   -0.01805   -0.12425    0.10883
 42 Cu   -0.00983    0.16589    0.06360
 43 Cu    0.06352   -0.04749    0.00767
 44 Cu   -0.09790    0.05678    0.07497
 45 Cu   -0.01980   -0.02110   -0.03698
 46 Cu   -0.02387   -0.02802   -0.00054
 47 Cu   -0.03353   -0.03765   -0.02335
 48 Cu   -0.00093    0.01233   -0.12437
 49 Cu   -0.02194    0.03588   -0.05660
 50 Cu   -0.03625    0.02548    0.15678
 51 Cu   -0.00624    0.11792   -0.16436
 52 Cu   -0.04576    0.03895    0.07514
 53 Cu   -0.01342   -0.01910   -0.02651
 54 Cl    0.05180    0.08937    0.14996
 55 Cl   -0.17455   -0.08498   -0.15783
 56 Cl   -0.19001   -0.04483   -0.01420
 57 Cl    0.03018    0.02681    0.03963
 58 Cl    0.06618   -0.02915   -0.01059
 59 Cl   -0.03484   -0.16435   -0.20259
 60 Cl    0.15439    0.02334    0.00629
 61 Cl   -0.26652   -0.19359    0.09656
 62 Cl   -0.08223   -0.04774    0.13103
 63 Cl   -0.18121    0.13945    0.03017
 64 Cl    0.22005    0.06558   -0.15832
 65 Cl    0.29051    0.20815    0.10468
 66 Cl   -0.10953    0.03500   -0.05972
 67 Cl    0.04092    0.13089   -0.05570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.918124    1.775008   10.126527    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.553258    0.536517   11.895625    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.248489    0.507981   11.880258    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.886861    1.832145   13.679372    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.589195    0.522190   15.506395    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193205    0.547029   15.533634    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.852184    1.855548   17.388172    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.502719    0.509414   19.347116    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.149033    0.535244   19.152541    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.546226    3.180329   11.859759    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.590902    3.140461   15.528520    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.671573    3.167907   19.332898    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.132460    1.871933   10.057270    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.772353    0.535366   11.822090    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115182    1.845231   13.700491    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.845827    0.515502   15.567697    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.171685    1.814053   17.416138    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.702504    0.650682   19.181730    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.502127    1.850306    9.961535    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.454215    4.545399   10.089004    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.216409    3.111156   11.900332    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.815278    3.149559   11.862630    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.537134    1.830579   13.749103    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.536035    4.439295   13.706657    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.186200    3.158989   15.519916    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.844598    3.138668   15.575138    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.496564    1.849057   17.360889    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.481409    4.474412   17.327735    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.292897    3.038461   19.180137    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.839675    3.160470   19.154121    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.893352    4.436053   10.056124    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.956943    6.980256   10.061615    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.534132    5.787904   11.802639    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.181222    5.741426   11.883393    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.873684    4.461829   13.671506    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.867494    7.087091   13.675409    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.604335    5.761829   15.540405    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186485    5.766051   15.480717    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.885890    4.459447   17.402509    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.903055    7.064927   17.406943    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.546633    5.783282   19.247413    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.192141    5.757455   19.243934    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.060532    4.421451    9.875792    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.165765    7.031106    9.822156    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.877054    5.736847   11.841490    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.135610    4.463958   13.727934    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.136757    7.074681   13.717289    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.826217    5.772368   15.551557    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.180730    4.450085   17.378261    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.126958    7.078279   17.351359    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.798191    5.759707   19.106893    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.498702    7.034742   10.132056    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.531106    7.050688   13.678938    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.455917    7.082201   17.348933    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.956124    4.256448   21.023291    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.604776    3.362403    8.193538    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.052084    5.517691    6.164323    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.608060    1.856561   21.224749    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.849675    7.078103   20.837221    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.589858    0.449247    8.319989    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.052843    5.617322    7.914954    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.346248    2.308022   23.317996    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.984126    7.249137   20.999409    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.844089    0.377014    8.401661    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.887452    6.212648    5.724531    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.664588    1.224748   23.313079    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.820059    4.463594   20.836560    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.929160    3.046444    8.429434    ( 0.0000,  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 21:31:26 -4598.274454  -2.36
iter:   2 21:32:12 -4598.331318  -3.10  -2.53
iter:   3 21:32:58 -4598.033129c -3.81  -2.51
iter:   4 21:33:44 -4598.012942c -3.60  -2.85
iter:   5 21:34:30 -4598.008866c -4.33  -3.15
iter:   6 21:35:16 -4598.005026c -4.67  -3.24
iter:   7 21:36:02 -4598.002336c -4.61  -3.33
iter:   8 21:36:48 -4598.001706c -5.20  -3.59
iter:   9 21:37:34 -4598.001885c -5.14  -3.62
iter:  10 21:38:20 -4598.001197c -5.90  -3.67
iter:  11 21:39:06 -4598.000653c -5.67  -3.89
iter:  12 21:39:52 -4598.000510c -5.91  -4.13c
iter:  13 21:40:38 -4598.000459c -6.18  -4.21c
iter:  14 21:41:24 -4598.000435c -7.08  -4.37c
iter:  15 21:42:10 -4598.000463c -6.71  -4.50c
iter:  16 21:42:57 -4598.000460c -7.81c -4.61c

Converged after 16 iterations.

Dipole moment: (-21.432348, -40.870759, 0.032094) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +538.762075
Potential:     -562.280480
External:        +0.000000
XC:            -4573.540641
Entropy (-ST):   -0.578297
Local:           -0.652265
--------------------------
Free energy:   -4598.289609
Extrapolated:  -4598.000460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.33655    1.86931
  0   345     -0.23876    1.68650
  0   346     -0.21251    1.61072
  0   347     -0.04385    0.86755

  1   344     -0.33317    1.86512
  1   345     -0.17444    1.47747
  1   346     -0.05298    0.91261
  1   347      0.02056    0.57377


Fermi level: -0.07050

No gap

Forces in eV/Ang:
  0 Cu   -0.03447    0.08759   -0.01263
  1 Cu    0.07549   -0.04087    0.07715
  2 Cu    0.01946    0.03537   -0.00655
  3 Cu    0.01635    0.01165    0.02071
  4 Cu   -0.02283    0.02573    0.05693
  5 Cu   -0.02899   -0.04261   -0.02801
  6 Cu    0.07505   -0.04026    0.01571
  7 Cu   -0.04394    0.07307   -0.02519
  8 Cu    0.11559    0.02786    0.04300
  9 Cu   -0.01162   -0.10074    0.04275
 10 Cu    0.01248   -0.01091   -0.00388
 11 Cu   -0.00669   -0.05414   -0.03445
 12 Cu    0.03400   -0.07559   -0.04415
 13 Cu    0.05176   -0.01727    0.02119
 14 Cu   -0.01195   -0.02547    0.00750
 15 Cu   -0.04496    0.06377   -0.09823
 16 Cu   -0.06378    0.05712   -0.07498
 17 Cu    0.06306   -0.12855    0.07539
 18 Cu    0.08874    0.01294    0.00355
 19 Cu   -0.00677   -0.13425   -0.05450
 20 Cu   -0.02571    0.03564    0.01218
 21 Cu    0.05663   -0.02427   -0.04985
 22 Cu   -0.04073    0.02501   -0.05395
 23 Cu   -0.04098    0.04602    0.02097
 24 Cu   -0.00164   -0.02895    0.00787
 25 Cu   -0.03327    0.02255   -0.09316
 26 Cu    0.02935   -0.02265    0.03822
 27 Cu    0.07818   -0.02585   -0.00479
 28 Cu   -0.01721    0.07910   -0.01294
 29 Cu   -0.06212   -0.04791    0.05528
 30 Cu    0.06797    0.06398   -0.04986
 31 Cu   -0.01544    0.01572   -0.01806
 32 Cu    0.09100   -0.06919    0.08320
 33 Cu    0.02653    0.03772   -0.08223
 34 Cu    0.00952   -0.02033    0.08173
 35 Cu    0.01431   -0.05484    0.08027
 36 Cu   -0.01281    0.03945   -0.00511
 37 Cu   -0.00612   -0.00981    0.07475
 38 Cu    0.00180    0.00164   -0.02917
 39 Cu   -0.01155    0.00489    0.00312
 40 Cu    0.09866   -0.00345    0.01754
 41 Cu   -0.03442   -0.07805    0.07779
 42 Cu    0.00714    0.11072    0.07562
 43 Cu    0.03558   -0.00859    0.01763
 44 Cu   -0.09601    0.04291    0.01473
 45 Cu   -0.03077    0.00073   -0.02474
 46 Cu   -0.01479   -0.03278   -0.01628
 47 Cu   -0.01951   -0.02449   -0.00993
 48 Cu   -0.01057    0.03705   -0.04254
 49 Cu   -0.02898   -0.00745   -0.05099
 50 Cu   -0.00349    0.02290    0.05480
 51 Cu   -0.03833   -0.01088   -0.07918
 52 Cu   -0.03089    0.02376    0.07502
 53 Cu   -0.01996   -0.04365    0.01113
 54 Cl    0.06012    0.05353    0.17730
 55 Cl   -0.14782   -0.05223   -0.15088
 56 Cl   -0.08871   -0.01620   -0.01348
 57 Cl    0.02467    0.00815    0.09892
 58 Cl    0.06138   -0.02134   -0.01105
 59 Cl   -0.02879   -0.10940   -0.21840
 60 Cl    0.09257    0.03456   -0.01063
 61 Cl    0.19418    0.10667    0.07945
 62 Cl   -0.09831   -0.00116    0.08729
 63 Cl   -0.15106    0.09973   -0.00335
 64 Cl    0.13383    0.03078   -0.11636
 65 Cl   -0.16178   -0.08774    0.08697
 66 Cl   -0.10226    0.03919   -0.04955
 67 Cl    0.01416    0.08614   -0.01940

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.915744    1.763276   10.081773    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.560653    0.532352   11.895805    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.245675    0.502972   11.875377    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884162    1.841700   13.688427    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.589717    0.518517   15.514343    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.188656    0.532872   15.533747    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.871507    1.851027   17.378730    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.488999    0.514287   19.328399    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.149222    0.530145   19.160239    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.541518    3.161838   11.868145    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.586979    3.146241   15.532435    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.682758    3.153441   19.319254    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.137216    1.870102   10.039975    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.780033    0.538531   11.811344    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113200    1.843140   13.705897    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.839420    0.515607   15.552680    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.160487    1.814967   17.409329    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.690174    0.648515   19.200105    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.519532    1.849922    9.956568    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.438660    4.520762   10.068681    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.206420    3.107965   11.891659    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.811765    3.151079   11.860738    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.526685    1.831743   13.756370    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.527650    4.429795   13.707859    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189475    3.169566   15.524973    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.843395    3.144773   15.573264    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.502359    1.849310   17.352351    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499770    4.476714   17.341056    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.310219    3.056481   19.190537    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.840656    3.164220   19.170929    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.896948    4.428513   10.054090    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.958678    6.994233   10.043262    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.545339    5.783993   11.820218    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.181461    5.740985   11.898085    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.868755    4.450812   13.679170    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.867747    7.092635   13.684371    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.602497    5.776701   15.535360    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190617    5.769760   15.477226    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.899463    4.452825   17.392791    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.888192    7.072494   17.413665    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.554755    5.767361   19.252189    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.198326    5.750557   19.256897    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.050681    4.435051    9.898140    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.181037    7.023963    9.829772    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.860718    5.741790   11.856203    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.136409    4.457295   13.722499    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.130740    7.076565   13.714966    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.822354    5.767571   15.543038    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.180116    4.454877   17.367080    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.118474    7.083420   17.363433    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.794040    5.760104   19.168529    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.507015    7.048615   10.099110    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.523512    7.059595   13.682744    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.458050    7.078176   17.353505    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.993281    4.266995   21.042848    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.566859    3.346723    8.165086    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.014429    5.541858    6.027132    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.619927    1.857367   21.197685    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.880436    7.103069   20.871119    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.630419    0.435733    8.292627    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.076611    5.614530    7.935791    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.320160    2.282635   23.469517    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.965178    7.227634   21.024511    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.832201    0.373162    8.375507    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.848637    6.235088    5.529621    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.678297    1.246321   23.470257    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.803570    4.436811   20.861877    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.968165    3.083822    8.399402    ( 0.0000,  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 21:44:09 -4598.593451  -1.85
iter:   2 21:44:55 -4598.687635  -2.76  -2.35
iter:   3 21:45:42 -4598.120812  -3.43  -2.34
iter:   4 21:46:28 -4598.048225  -3.25  -2.59
iter:   5 21:47:13 -4598.041749c -3.62  -2.88
iter:   6 21:47:59 -4598.026508c -4.15  -2.98
iter:   7 21:48:45 -4598.019838c -3.99  -3.08
iter:   8 21:49:30 -4598.015084c -4.54  -3.34
iter:   9 21:50:15 -4598.016870c -4.78  -3.43
iter:  10 21:51:01 -4598.015305c -5.43  -3.46
iter:  11 21:51:47 -4598.013577c -5.44  -3.61
iter:  12 21:52:32 -4598.012827c -5.47  -3.79
iter:  13 21:53:18 -4598.012848c -5.51  -3.88
iter:  14 21:54:03 -4598.012694c -6.34  -4.12c
iter:  15 21:54:49 -4598.012739c -6.38  -4.26c
iter:  16 21:55:35 -4598.012744c -7.47c -4.33c

Converged after 16 iterations.

Dipole moment: (-22.739755, -41.227705, 0.049123) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +536.284790
Potential:     -560.388101
External:        +0.000000
XC:            -4572.956793
Entropy (-ST):   -0.576732
Local:           -0.664274
--------------------------
Free energy:   -4598.301109
Extrapolated:  -4598.012744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.33976    1.87110
  0   345     -0.23730    1.67795
  0   346     -0.21676    1.61852
  0   347     -0.04665    0.87276

  1   344     -0.33134    1.86056
  1   345     -0.17929    1.48938
  1   346     -0.05968    0.93730
  1   347      0.02223    0.55992


Fermi level: -0.07224

No gap

Forces in eV/Ang:
  0 Cu   -0.03046    0.16514    0.10107
  1 Cu    0.08099   -0.01881    0.01367
  2 Cu    0.01887    0.09444   -0.04260
  3 Cu    0.03044   -0.05085    0.01607
  4 Cu   -0.04381    0.06033    0.06408
  5 Cu   -0.00898    0.02010   -0.02386
  6 Cu    0.01135   -0.02296    0.05670
  7 Cu   -0.00118   -0.00855   -0.01974
  8 Cu    0.07738    0.11098    0.03001
  9 Cu    0.02251   -0.06793   -0.06908
 10 Cu    0.02570   -0.03965    0.00664
 11 Cu   -0.01858    0.04564   -0.11991
 12 Cu    0.04812   -0.02750   -0.05191
 13 Cu    0.01804   -0.03126    0.07132
 14 Cu   -0.02257   -0.02954   -0.00530
 15 Cu   -0.04405    0.07242   -0.01420
 16 Cu   -0.03367    0.06621   -0.05071
 17 Cu    0.10854   -0.13736    0.09818
 18 Cu    0.03472   -0.00243   -0.01122
 19 Cu    0.05274    0.03757    0.03220
 20 Cu   -0.02167   -0.00516    0.00950
 21 Cu    0.05342   -0.04379   -0.05915
 22 Cu   -0.01812    0.01284   -0.11430
 23 Cu   -0.01576    0.08027    0.00430
 24 Cu    0.00281   -0.08295    0.01500
 25 Cu   -0.03225   -0.00261   -0.10466
 26 Cu    0.01608   -0.01785    0.13459
 27 Cu    0.06161    0.00864   -0.01316
 28 Cu   -0.06865   -0.03902   -0.06337
 29 Cu   -0.01244   -0.09609   -0.01342
 30 Cu    0.00629    0.12811    0.00524
 31 Cu    0.03688   -0.13486    0.14110
 32 Cu    0.06204   -0.04844    0.00894
 33 Cu    0.04613    0.05627   -0.26935
 34 Cu    0.02772    0.03736    0.06537
 35 Cu    0.01334   -0.07127    0.02680
 36 Cu   -0.01559   -0.02024    0.02921
 37 Cu   -0.02694   -0.02622    0.12046
 38 Cu   -0.04270    0.06515    0.02556
 39 Cu    0.04150   -0.05399   -0.00436
 40 Cu    0.07579    0.01968    0.02011
 41 Cu   -0.06910    0.00230    0.02342
 42 Cu    0.03384    0.01152    0.09468
 43 Cu   -0.01000    0.06194    0.03499
 44 Cu   -0.09066    0.01739   -0.08911
 45 Cu   -0.05267    0.03451   -0.00350
 46 Cu    0.00158   -0.03641   -0.04423
 47 Cu    0.00135   -0.00343    0.00976
 48 Cu   -0.01778    0.07245    0.09316
 49 Cu   -0.03487   -0.07712   -0.04892
 50 Cu    0.04721    0.01739   -0.11385
 51 Cu   -0.09330   -0.22955    0.07442
 52 Cu   -0.00674   -0.00043    0.07337
 53 Cu   -0.03602   -0.08336    0.07020
 54 Cl    0.05760    0.00047    0.21295
 55 Cl   -0.07974   -0.01567   -0.12750
 56 Cl    0.09956    0.04436   -0.04609
 57 Cl    0.01673   -0.02659    0.18925
 58 Cl    0.05209   -0.00690    0.00423
 59 Cl   -0.02986   -0.00401   -0.25890
 60 Cl   -0.00451    0.06727   -0.03932
 61 Cl    1.26872    0.78250    0.05242
 62 Cl   -0.10632    0.06597   -0.00366
 63 Cl   -0.08183    0.03907   -0.08718
 64 Cl   -0.05664   -0.04109   -0.03963
 65 Cl   -1.23085   -0.76042    0.06655
 66 Cl   -0.08155    0.04677   -0.01985
 67 Cl   -0.03087    0.00192    0.03093

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.912906    1.772246   10.093258    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.571680    0.527403   11.905034    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.251887    0.511093   11.868512    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.886518    1.845252   13.695931    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.586347    0.521452   15.527001    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184190    0.525077   15.530861    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.881040    1.843338   17.380596    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.478628    0.524740   19.326099    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.168534    0.538826   19.158077    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.537657    3.144640   11.869312    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.586601    3.146659   15.536652    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.688848    3.149885   19.312490    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.141396    1.850958   10.013687    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.786980    0.539247   11.809383    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112216    1.838467   13.705932    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.832534    0.523428   15.539480    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.153670    1.823156   17.400060    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.692564    0.642501   19.209841    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.539510    1.855102    9.939678    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.436943    4.518566   10.056079    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.203451    3.110152   11.889150    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.817653    3.147102   11.848020    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.518818    1.835251   13.747537    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.521321    4.431766   13.708505    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191386    3.168005   15.530848    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.840379    3.147520   15.558580    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.509102    1.847250   17.350823    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.512672    4.476496   17.346145    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.312448    3.050612   19.191095    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.831605    3.148639   19.167709    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.908011    4.442565   10.056360    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.962078    6.986274   10.047781    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.557459    5.774955   11.831711    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.184288    5.744881   11.893332    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.868733    4.447421   13.694560    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.869368    7.088427   13.695462    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.599080    5.785067   15.537602    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191542    5.768720   15.490665    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.901567    4.455706   17.395729    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.884751    7.070379   17.419809    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.571434    5.764771   19.263503    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.189277    5.737759   19.279110    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.047213    4.447148    9.908684    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.191206    7.021666    9.823342    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.847879    5.750073   11.856496    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.133330    4.454783   13.717040    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.127928    7.074572   13.707703    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.819754    5.762750   15.539388    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.182657    4.463927   17.365303    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.113990    7.081475   17.359988    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.796283    5.762344   19.161685    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.498281    7.038581   10.094892    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.519250    7.065652   13.693548    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.452767    7.067149   17.362472    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.013718    4.250467   21.071554    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.537387    3.356373    8.143755    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.007955    5.532850    5.930788    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.626030    1.858669   21.213628    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.896013    7.109440   20.859505    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.634692    0.404816    8.253809    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.091475    5.616823    7.933118    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.326516    2.347753   23.580231    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.948409    7.251008   21.035936    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.811494    0.384726    8.391647    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.823067    6.261548    5.398587    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.672412    1.178528   23.590831    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.789317    4.433781   20.840443    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.971418    3.101662    8.413416    ( 0.0000,  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 21:56:46 -4598.358963  -2.08
iter:   2 21:57:31 -4598.284378  -3.33  -2.58
iter:   3 21:58:17 -4598.259859c -3.78  -2.61
iter:   4 21:59:02 -4598.171127c -3.32  -2.68
iter:   5 21:59:47 -4598.135966c -3.95  -2.89
iter:   6 22:00:33 -4598.125679c -3.94  -3.09
iter:   7 22:01:18 -4598.126595c -4.75  -3.28
iter:   8 22:02:04 -4598.123258c -4.66  -3.38
iter:   9 22:02:54 -4598.122158c -4.96  -3.49
iter:  10 22:03:49 -4598.122260c -5.74  -3.76
iter:  11 22:04:44 -4598.121847c -5.53  -3.72
iter:  12 22:05:40 -4598.121204c -5.69  -3.85
iter:  13 22:06:34 -4598.121056c -6.59  -4.09c
iter:  14 22:07:27 -4598.120936c -6.22  -4.16c
iter:  15 22:08:20 -4598.120949c -7.09  -4.38c
iter:  16 22:09:16 -4598.120943c -7.71c -4.46c

Converged after 16 iterations.

Dipole moment: (-22.689224, -41.413741, 0.033724) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +529.737706
Potential:     -555.416103
External:        +0.000000
XC:            -4571.472486
Entropy (-ST):   -0.576004
Local:           -0.682057
--------------------------
Free energy:   -4598.408945
Extrapolated:  -4598.120943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.35750    1.87550
  0   345     -0.24945    1.67284
  0   346     -0.23141    1.62043
  0   347     -0.05866    0.86281

  1   344     -0.34562    1.86088
  1   345     -0.19731    1.50441
  1   346     -0.07702    0.95378
  1   347      0.01109    0.54832


Fermi level: -0.08627

No gap

Forces in eV/Ang:
  0 Cu   -0.00089    0.14284    0.09355
  1 Cu    0.03230   -0.01427   -0.02841
  2 Cu    0.00319    0.05034   -0.03236
  3 Cu    0.01637   -0.06752   -0.00254
  4 Cu   -0.04293    0.04101    0.03612
  5 Cu    0.01536    0.04886    0.00318
  6 Cu   -0.03569    0.00083    0.04474
  7 Cu    0.05909   -0.01522    0.02648
  8 Cu   -0.01123    0.05653    0.03170
  9 Cu    0.04947    0.00356   -0.08789
 10 Cu    0.02100   -0.02739    0.00459
 11 Cu   -0.04247    0.01197   -0.04414
 12 Cu    0.03827   -0.01532   -0.05685
 13 Cu    0.02098   -0.04852    0.04895
 14 Cu   -0.01349   -0.01841   -0.00901
 15 Cu   -0.03875    0.03671    0.04128
 16 Cu   -0.01254    0.03121   -0.02130
 17 Cu    0.11727   -0.10070   -0.00324
 18 Cu   -0.02067   -0.00850   -0.01166
 19 Cu    0.08810    0.02905    0.05422
 20 Cu    0.00548    0.02172    0.01586
 21 Cu    0.01674   -0.02271   -0.03802
 22 Cu    0.00843    0.00335   -0.10403
 23 Cu   -0.00423    0.07955   -0.03075
 24 Cu    0.01068   -0.08709    0.02123
 25 Cu   -0.02226   -0.00410   -0.05360
 26 Cu    0.00910   -0.02599    0.11338
 27 Cu   -0.00112   -0.02383   -0.03321
 28 Cu   -0.11260    0.05331    0.00321
 29 Cu    0.04239   -0.04730   -0.02183
 30 Cu   -0.04924    0.07436    0.01849
 31 Cu   -0.02328   -0.01352    0.04484
 32 Cu   -0.01105   -0.02423   -0.01892
 33 Cu    0.04394    0.01831   -0.18294
 34 Cu    0.03458    0.05101   -0.00691
 35 Cu    0.02427   -0.06153   -0.01784
 36 Cu   -0.01472   -0.05276    0.01383
 37 Cu   -0.03206   -0.02740    0.08832
 38 Cu   -0.02985    0.04145    0.02952
 39 Cu    0.03698   -0.02258   -0.01150
 40 Cu    0.01842    0.04471    0.02907
 41 Cu   -0.02582    0.01373    0.02264
 42 Cu    0.05449   -0.04692    0.06856
 43 Cu   -0.02603    0.09505    0.05739
 44 Cu   -0.02712   -0.01471   -0.09176
 45 Cu   -0.04093    0.03685   -0.00800
 46 Cu    0.00750   -0.02305   -0.04203
 47 Cu    0.01244    0.01611    0.01145
 48 Cu   -0.02393    0.02223    0.10460
 49 Cu   -0.00094   -0.05048   -0.04430
 50 Cu    0.04474    0.01507   -0.11937
 51 Cu   -0.05304   -0.17749    0.08467
 52 Cu    0.00407   -0.02535    0.03007
 53 Cu   -0.02369   -0.03010    0.06672
 54 Cl    0.05295    0.02934    0.04782
 55 Cl   -0.03620   -0.02716   -0.09885
 56 Cl    0.17741    0.06005   -0.06229
 57 Cl    0.00571    0.00316    0.01974
 58 Cl    0.02133    0.01204    0.00799
 59 Cl    0.02642    0.04230   -0.07142
 60 Cl   -0.09601    0.07966    0.00434
 61 Cl   -0.12837   -0.09255    0.00419
 62 Cl   -0.07606   -0.06280    0.00955
 63 Cl   -0.02805   -0.02588   -0.14473
 64 Cl   -0.12474   -0.06639    0.02408
 65 Cl    0.15799    0.10269    0.01607
 66 Cl   -0.01362    0.01935    0.02198
 67 Cl   -0.05060   -0.03853    0.01003

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.911351    1.792046   10.106118    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.578374    0.522752   11.903598    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.252849    0.517596   11.863783    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.888990    1.838671   13.696693    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581068    0.526953   15.534397    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185267    0.528959   15.530315    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.879243    1.840976   17.387448    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.484809    0.527966   19.329303    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.175086    0.547099   19.166673    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.543898    3.142190   11.860389    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.588076    3.143335   15.537885    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.681374    3.149183   19.308205    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.146648    1.844379   10.006269    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.792094    0.532222   11.816623    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111575    1.834768   13.703342    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.825801    0.529980   15.539571    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.149965    1.829398   17.395748    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.710571    0.626664   19.212428    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.542549    1.854182    9.939472    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.449386    4.517558   10.055674    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.203514    3.115803   11.889468    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.821913    3.144934   11.842038    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.517406    1.836730   13.731376    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.518495    4.442152   13.705109    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193375    3.156797   15.534836    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.836053    3.147008   15.547562    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.510861    1.844122   17.364408    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.514884    4.471301   17.344077    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.296405    3.056999   19.193524    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.831618    3.139312   19.170287    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.906500    4.454746   10.052480    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.958661    6.984238   10.053009    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.560340    5.769137   11.831901    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188824    5.748176   11.870275    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.873348    4.452628   13.698942    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.873399    7.079276   13.697254    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.595645    5.781081   15.540356    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188685    5.764935   15.506011    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.897694    4.458634   17.397749    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.888320    7.069280   17.418115    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.577909    5.769770   19.266516    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.183810    5.737672   19.282583    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.054432    4.446459    9.919022    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.188627    7.031631    9.830147    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.842084    5.751565   11.845642    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.128208    4.458314   13.714421    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.127578    7.070928   13.700877    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.820020    5.763011   15.540174    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.178487    4.465956   17.374783    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.113528    7.077480   17.353590    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.801958    5.765192   19.146401    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.490594    7.020218   10.095908    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.518178    7.063866   13.700049    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.450507    7.063162   17.371345    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.016706    4.256424   21.080642    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.527020    3.349498    8.133544    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.025228    5.533915    5.963644    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.626057    1.860688   21.223176    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.896615    7.108931   20.850059    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.629320    0.405684    8.238717    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.085735    5.630560    7.931666    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.332662    2.345062   23.543251    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.934896    7.244940   21.035184    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.798999    0.389102    8.383486    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.834669    6.251165    5.445838    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.674693    1.185593   23.552799    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.783025    4.438657   20.832552    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.958661    3.098096    8.420568    ( 0.0000,  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 22:10:43 -4598.327687  -2.56
iter:   2 22:11:39 -4598.202528  -3.56  -2.62
iter:   3 22:12:34 -4598.196532c -4.09  -2.85
iter:   4 22:13:29 -4598.167654c -4.60  -2.90
iter:   5 22:14:24 -4598.160341c -4.02  -3.05
iter:   6 22:15:19 -4598.157917c -4.56  -3.36
iter:   7 22:16:13 -4598.157517c -5.25  -3.52
iter:   8 22:17:05 -4598.156838c -5.90  -3.65
iter:   9 22:17:58 -4598.156077c -5.34  -3.77
iter:  10 22:18:50 -4598.156083c -5.87  -3.95
iter:  11 22:19:43 -4598.156032c -6.12  -4.05c
iter:  12 22:20:36 -4598.155953c -6.68  -4.20c
iter:  13 22:21:32 -4598.155959c -5.94  -4.30c
iter:  14 22:22:28 -4598.155949c -7.35  -4.52c
iter:  15 22:23:23 -4598.155897c -6.73  -4.60c
iter:  16 22:24:18 -4598.155897c -7.84c -4.77c

Converged after 16 iterations.

Dipole moment: (-22.462009, -41.675604, 0.050100) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +529.139465
Potential:     -554.900655
External:        +0.000000
XC:            -4571.439144
Entropy (-ST):   -0.576011
Local:           -0.667558
--------------------------
Free energy:   -4598.443902
Extrapolated:  -4598.155897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.36658    1.87703
  0   345     -0.25717    1.67273
  0   346     -0.23875    1.61912
  0   347     -0.06312    0.84666

  1   344     -0.35427    1.86203
  1   345     -0.20749    1.51339
  1   346     -0.08917    0.97568
  1   347      0.00288    0.55011


Fermi level: -0.09403

No gap

Forces in eV/Ang:
  0 Cu    0.06304   -0.00102    0.00449
  1 Cu    0.00983    0.00186   -0.01590
  2 Cu   -0.01014    0.00786   -0.03192
  3 Cu   -0.00411   -0.02652   -0.01462
  4 Cu   -0.01909   -0.00060    0.01318
  5 Cu    0.01037    0.02512    0.01667
  6 Cu   -0.02981    0.00259    0.02888
  7 Cu    0.06228   -0.00677    0.02612
  8 Cu    0.02100    0.04188    0.00753
  9 Cu    0.02174    0.01794    0.00251
 10 Cu    0.00505    0.00122   -0.00734
 11 Cu   -0.05013    0.00429    0.00552
 12 Cu    0.00286   -0.03399   -0.06003
 13 Cu    0.02284   -0.02081    0.00538
 14 Cu    0.00920   -0.00550   -0.01533
 15 Cu   -0.02506   -0.00205    0.01713
 16 Cu   -0.01068    0.00274    0.00434
 17 Cu    0.06271   -0.01589   -0.08355
 18 Cu   -0.03001   -0.00172   -0.04239
 19 Cu    0.05766   -0.07558   -0.04956
 20 Cu    0.01492    0.03945    0.01882
 21 Cu    0.01439   -0.02467   -0.00956
 22 Cu    0.01750    0.00646   -0.04821
 23 Cu   -0.01335    0.04348   -0.02300
 24 Cu    0.00981   -0.04618    0.00270
 25 Cu   -0.01256    0.00036   -0.01421
 26 Cu    0.00462   -0.02188    0.08283
 27 Cu   -0.01824   -0.03499   -0.00995
 28 Cu   -0.06587    0.06712    0.01620
 29 Cu   -0.00638   -0.04416   -0.00199
 30 Cu   -0.01715    0.02800   -0.01972
 31 Cu   -0.07490    0.09079   -0.07437
 32 Cu   -0.03340   -0.01148   -0.00365
 33 Cu    0.00998   -0.01711   -0.01553
 34 Cu    0.02198    0.01056   -0.02701
 35 Cu    0.02604   -0.03110   -0.00396
 36 Cu   -0.01142   -0.03453   -0.00008
 37 Cu   -0.01413   -0.01756    0.04257
 38 Cu   -0.02373    0.01300    0.02626
 39 Cu    0.01481    0.00309   -0.00544
 40 Cu   -0.00965   -0.00942   -0.00832
 41 Cu    0.01216    0.01105    0.02045
 42 Cu    0.05609    0.00295   -0.03453
 43 Cu   -0.03999    0.06337    0.00755
 44 Cu    0.02481   -0.00976   -0.02536
 45 Cu   -0.00430    0.00185   -0.02316
 46 Cu    0.00220   -0.00536   -0.01459
 47 Cu    0.00092    0.01696    0.01881
 48 Cu   -0.00712   -0.01064    0.03771
 49 Cu    0.00727   -0.00574   -0.01437
 50 Cu    0.01688    0.00555   -0.06831
 51 Cu    0.02365    0.02703   -0.05697
 52 Cu   -0.00137   -0.02446    0.00695
 53 Cu    0.00089    0.00819    0.02585
 54 Cl    0.04911    0.01761    0.05025
 55 Cl   -0.02634    0.01052   -0.01048
 56 Cl   -0.00529   -0.00935   -0.03456
 57 Cl   -0.00109    0.01350   -0.00726
 58 Cl    0.00319    0.00756    0.03977
 59 Cl    0.04534    0.01983    0.04109
 60 Cl   -0.08515    0.01169    0.09964
 61 Cl   -0.11950   -0.11431    0.02721
 62 Cl   -0.03704   -0.05247    0.15755
 63 Cl   -0.07787   -0.03699    0.01755
 64 Cl    0.07657    0.00237   -0.04337
 65 Cl    0.14207    0.11920    0.03399
 66 Cl    0.00378   -0.00555    0.04824
 67 Cl   -0.06506    0.00967   -0.01501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.917622    1.802618   10.102570    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.586612    0.519995   11.899367    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.252016    0.523560   11.853686    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.889568    1.832105   13.698341    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574595    0.530144   15.544438    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.186188    0.531700   15.532678    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.878597    1.838912   17.393628    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.492985    0.527397   19.329144    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.180347    0.558453   19.174591    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.549322    3.137020   11.853595    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.589075    3.142585   15.539960    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.674409    3.148026   19.298913    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.152833    1.836903    9.986048    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.799379    0.526581   11.819219    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111086    1.830929   13.700970    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.816210    0.534127   15.539975    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.144224    1.834526   17.391446    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.726693    0.612080   19.213999    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.544806    1.853930    9.928055    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.460714    4.504985   10.043551    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.202434    3.121554   11.889334    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.825580    3.139287   11.834610    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.516065    1.838308   13.715348    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.513099    4.452449   13.700076    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.197089    3.145679   15.539938    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.831489    3.148198   15.537895    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.513820    1.839818   17.383265    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.519708    4.465757   17.345376    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.283044    3.069250   19.199507    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.833634    3.127867   19.173989    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.902279    4.466068   10.050723    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.949990    6.992548   10.046842    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.560372    5.763456   11.835164    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.193584    5.748665   11.852546    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.878043    4.455693   13.700453    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.879174    7.070705   13.698988    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.591367    5.777175   15.541752    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185620    5.761101   15.521669    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.895443    4.462928   17.401976    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.889583    7.068562   17.419366    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.583177    5.769003   19.272990    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.182484    5.738541   19.294218    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.063476    4.446880    9.929280    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.185768    7.046065    9.837376    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.836657    5.752038   11.837293    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.123742    4.459779   13.708438    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.126245    7.068468   13.692536    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.819852    5.764533   15.540877    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.175325    4.469190   17.386734    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.110905    7.073007   17.351229    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.807939    5.767926   19.145120    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.490056    7.010631   10.083917    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.515714    7.061843   13.706282    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.448412    7.058302   17.384200    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.041384    4.261449   21.101365    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.505149    3.346947    8.116342    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.023605    5.542614    5.915419    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.630065    1.863059   21.220384    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.912776    7.116725   20.858956    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.649560    0.403466    8.220836    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.075245    5.640177    7.950885    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.331507    2.339899   23.590694    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.913266    7.235594   21.057619    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.775387    0.381391    8.371536    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.829191    6.255558    5.385238    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.678799    1.190495   23.604313    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.771394    4.433113   20.840634    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.958699    3.107006    8.416584    ( 0.0000,  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 22:25:45 -4598.503612  -2.45
iter:   2 22:26:41 -4598.232227  -3.28  -2.50
iter:   3 22:27:35 -4598.230588c -4.01  -2.83
iter:   4 22:28:28 -4598.197456c -4.66  -2.88
iter:   5 22:29:21 -4598.189880c -4.13  -3.03
iter:   6 22:30:21 -4598.188375c -4.95  -3.37
iter:   7 22:31:14 -4598.188498c -5.01  -3.46
iter:   8 22:32:08 -4598.187759c -5.88  -3.62
iter:   9 22:33:01 -4598.186837c -5.26  -3.77
iter:  10 22:33:55 -4598.186818c -6.08  -3.93
iter:  11 22:35:03 -4598.186763c -6.85  -4.03c
iter:  12 22:35:59 -4598.186730c -6.22  -4.06c
iter:  13 22:36:55 -4598.186761c -6.55  -4.20c
iter:  14 22:37:51 -4598.186747c -7.64c -4.57c

Converged after 14 iterations.

Dipole moment: (-22.299703, -42.038576, 0.030616) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +526.965848
Potential:     -553.212488
External:        +0.000000
XC:            -4570.979298
Entropy (-ST):   -0.575772
Local:           -0.672924
--------------------------
Free energy:   -4598.474633
Extrapolated:  -4598.186747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37186    1.87806
  0   345     -0.26273    1.67594
  0   346     -0.24246    1.61705
  0   347     -0.06318    0.82565

  1   344     -0.35782    1.86097
  1   345     -0.21534    1.52603
  1   346     -0.09950    1.00545
  1   347     -0.00233    0.55344


Fermi level: -0.09841

No gap

Forces in eV/Ang:
  0 Cu    0.06563   -0.04472   -0.03082
  1 Cu   -0.01188    0.00085   -0.02511
  2 Cu   -0.00316   -0.02669   -0.01273
  3 Cu   -0.00987    0.00558   -0.02051
  4 Cu    0.00844   -0.03143   -0.01593
  5 Cu    0.00079    0.00222    0.01569
  6 Cu   -0.02238    0.01272    0.00858
  7 Cu    0.05423   -0.00807    0.03165
  8 Cu    0.03797    0.00011    0.02040
  9 Cu   -0.00073    0.02007    0.03959
 10 Cu   -0.00779    0.01900   -0.01860
 11 Cu   -0.06025    0.00890    0.05059
 12 Cu   -0.01123    0.00557    0.00052
 13 Cu    0.00812    0.00597   -0.03397
 14 Cu    0.02457   -0.00299   -0.01001
 15 Cu   -0.00231   -0.03158   -0.00547
 16 Cu   -0.00113   -0.02452    0.01965
 17 Cu    0.05184   -0.03050   -0.03939
 18 Cu   -0.01709   -0.00064   -0.02925
 19 Cu    0.02053   -0.05412   -0.03732
 20 Cu    0.02161    0.03643   -0.00449
 21 Cu    0.01103   -0.01544   -0.00074
 22 Cu    0.02015    0.00398    0.00642
 23 Cu   -0.00146    0.00040   -0.00497
 24 Cu    0.00224   -0.00002   -0.01631
 25 Cu    0.00104   -0.00087    0.01631
 26 Cu   -0.01206   -0.00325    0.00884
 27 Cu   -0.03360   -0.02963    0.01184
 28 Cu   -0.03428    0.07247    0.03686
 29 Cu   -0.03673   -0.00737    0.04457
 30 Cu    0.02794    0.00253   -0.03921
 31 Cu   -0.05353    0.06687   -0.05500
 32 Cu   -0.01749    0.01801   -0.01387
 33 Cu   -0.01511   -0.01285    0.04555
 34 Cu    0.00296   -0.02201   -0.02332
 35 Cu    0.01488    0.00250    0.00428
 36 Cu   -0.00404   -0.01557   -0.01419
 37 Cu    0.00267   -0.01236   -0.00651
 38 Cu   -0.01437   -0.00996    0.01788
 39 Cu   -0.00495    0.01218    0.00393
 40 Cu   -0.02010   -0.00479    0.01756
 41 Cu    0.02751    0.00712    0.02896
 42 Cu    0.04593   -0.00041   -0.04504
 43 Cu   -0.04571    0.03458    0.01465
 44 Cu    0.03313   -0.00906    0.00210
 45 Cu    0.01778   -0.02070   -0.01640
 46 Cu   -0.00397    0.01245    0.01396
 47 Cu   -0.00835    0.00824    0.01855
 48 Cu    0.00440   -0.03790   -0.02852
 49 Cu    0.02089    0.02508    0.01383
 50 Cu   -0.00582   -0.00389    0.00127
 51 Cu    0.00019    0.06215   -0.06188
 52 Cu    0.00272   -0.01337   -0.01456
 53 Cu    0.02006    0.03416   -0.01517
 54 Cl    0.03866    0.00161    0.01041
 55 Cl   -0.00472   -0.00472   -0.00778
 56 Cl   -0.03605   -0.02676   -0.02113
 57 Cl   -0.00474    0.01645   -0.02516
 58 Cl    0.00162    0.01158    0.01113
 59 Cl    0.01985    0.01291    0.00441
 60 Cl   -0.07129   -0.01337    0.07650
 61 Cl    0.01622   -0.01842    0.02658
 62 Cl   -0.02433   -0.01580    0.09075
 63 Cl   -0.07414    0.00323    0.01395
 64 Cl    0.07928    0.00903   -0.04221
 65 Cl    0.00855    0.02608    0.03803
 66 Cl    0.00260   -0.02679    0.00906
 67 Cl   -0.06148    0.01862   -0.01952

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.930523    1.806471   10.086425    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.593608    0.517755   11.890050    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.251148    0.525711   11.841507    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.888662    1.827239   13.699296    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.569623    0.528519   15.552762    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.186206    0.532574   15.537111    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.877792    1.839064   17.398239    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.504682    0.522990   19.329136    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.186445    0.567870   19.185270    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.552996    3.131011   11.850364    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.588821    3.145258   15.540550    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.663911    3.147928   19.291597    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.158951    1.834340    9.963510    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.806885    0.523838   11.814183    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112556    1.826578   13.699468    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806573    0.533313   15.539237    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.137837    1.835471   17.388996    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.745679    0.591627   19.219827    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.546965    1.854162    9.909915    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.469673    4.489165   10.028984    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.202293    3.128171   11.886298    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.828944    3.131408   11.825745    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.516056    1.839723   13.703549    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.507836    4.459690   13.695262    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201234    3.137718   15.543259    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.828025    3.150241   15.531855    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.515607    1.836085   17.399815    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.523273    4.459575   17.350614    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.270863    3.090685   19.211465    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.834271    3.118474   19.184685    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.900960    4.476323   10.048501    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.939468    7.004331   10.037516    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.560079    5.761811   11.837670    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.196681    5.748584   11.839654    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881448    4.454369   13.699423    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885605    7.065010   13.700839    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.587175    5.773356   15.540201    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183370    5.756617   15.533397    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.894259    4.466835   17.408368    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.887714    7.068404   17.423754    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.586564    5.767112   19.287515    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.185614    5.739591   19.314510    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.075115    4.445109    9.940648    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.180174    7.064096    9.849054    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.831707    5.750653   11.830412    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121369    4.457887   13.700905    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.123735    7.068752   13.686117    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.818514    5.766553   15.542221    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.173801    4.469742   17.394827    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.109244    7.070713   17.354226    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.812453    5.769808   19.158342    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.487857    7.003485   10.067329    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.513319    7.059990   13.710051    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.448567    7.055866   17.396182    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.082931    4.264941   21.125462    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.477356    3.343409    8.088974    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.009325    5.556015    5.803180    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.636571    1.866357   21.206166    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.940024    7.132689   20.878257    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.685878    0.401025    8.192415    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.057677    5.646233    7.981856    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.327344    2.339784   23.703864    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.884569    7.224721   21.087763    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.744422    0.369805    8.347129    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.806412    6.269857    5.242165    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.683809    1.188249   23.727542    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.756754    4.416547   20.856421    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.965327    3.124818    8.403087    ( 0.0000,  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 22:39:19 -4598.641524  -2.12
iter:   2 22:40:15 -4598.254516  -3.07  -2.40
iter:   3 22:41:11 -4598.253811  -4.03  -2.77
iter:   4 22:42:06 -4598.243252c -4.31  -2.80
iter:   5 22:43:11 -4598.210791c -3.88  -2.86
iter:   6 22:44:04 -4598.208883c -4.92  -3.25
iter:   7 22:44:59 -4598.209763c -4.76  -3.35
iter:   8 22:45:55 -4598.207882c -5.41  -3.56
iter:   9 22:46:51 -4598.207626c -5.13  -3.72
iter:  10 22:47:46 -4598.207661c -6.08  -3.82
iter:  11 22:48:42 -4598.207920c -6.16  -3.86
iter:  12 22:49:38 -4598.207407c -5.70  -3.91
iter:  13 22:50:34 -4598.207376c -6.48  -4.27c
iter:  14 22:51:30 -4598.207351c -6.88  -4.33c
iter:  15 22:52:24 -4598.207344c -7.21  -4.40c
iter:  16 22:53:20 -4598.207326c -6.69  -4.49c
iter:  17 22:54:13 -4598.207320c -7.62c -4.69c

Converged after 17 iterations.

Dipole moment: (-21.956963, -42.445195, 0.023831) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +523.648151
Potential:     -550.693820
External:        +0.000000
XC:            -4570.187916
Entropy (-ST):   -0.575544
Local:           -0.685963
--------------------------
Free energy:   -4598.495092
Extrapolated:  -4598.207320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37691    1.87920
  0   345     -0.26892    1.68169
  0   346     -0.24557    1.61413
  0   347     -0.06201    0.80043

  1   344     -0.35835    1.85633
  1   345     -0.22393    1.54225
  1   346     -0.10954    1.03535
  1   347     -0.00687    0.55535


Fermi level: -0.10247

No gap

Forces in eV/Ang:
  0 Cu    0.02877   -0.03497   -0.04769
  1 Cu   -0.02059    0.00734   -0.02301
  2 Cu    0.00125   -0.02981    0.00802
  3 Cu   -0.00195    0.01482   -0.02571
  4 Cu    0.02979   -0.02871   -0.03526
  5 Cu   -0.00732   -0.00264    0.00933
  6 Cu    0.00037    0.02511    0.00661
  7 Cu    0.04717   -0.01685    0.00934
  8 Cu    0.06390    0.00071    0.01348
  9 Cu    0.00216    0.01341    0.02566
 10 Cu   -0.00996    0.00148   -0.01846
 11 Cu   -0.05430    0.02885    0.04054
 12 Cu   -0.01336    0.02539    0.02557
 13 Cu   -0.01124    0.02930   -0.03767
 14 Cu    0.02462   -0.00809   -0.00231
 15 Cu    0.02209   -0.02876   -0.01377
 16 Cu   -0.00126   -0.03452    0.03087
 17 Cu    0.02173   -0.00316   -0.01161
 18 Cu    0.00376    0.00530   -0.02897
 19 Cu    0.00353   -0.02231   -0.04161
 20 Cu    0.01831    0.00071   -0.03037
 21 Cu    0.00599   -0.00145    0.01006
 22 Cu    0.01727   -0.00204    0.04281
 23 Cu    0.02066   -0.03554    0.01167
 24 Cu   -0.00963    0.02691   -0.01714
 25 Cu    0.01055   -0.01388    0.03619
 26 Cu   -0.02428    0.01726   -0.02373
 27 Cu   -0.03248   -0.01003    0.03405
 28 Cu   -0.00889   -0.00442   -0.00492
 29 Cu   -0.07758   -0.00893    0.04215
 30 Cu    0.05460   -0.02804   -0.05738
 31 Cu   -0.02937    0.03042   -0.03840
 32 Cu    0.00834    0.03594   -0.02066
 33 Cu   -0.02963    0.00446    0.06193
 34 Cu   -0.01122   -0.02902   -0.01373
 35 Cu   -0.00187    0.02718   -0.00467
 36 Cu    0.00349    0.00204   -0.01469
 37 Cu    0.01407   -0.01040   -0.03559
 38 Cu   -0.00779   -0.02231    0.01556
 39 Cu    0.00382   -0.00253    0.01341
 40 Cu   -0.02110   -0.01081    0.02319
 41 Cu    0.02256    0.02558    0.00758
 42 Cu    0.02999   -0.01433   -0.02656
 43 Cu   -0.05284   -0.00152    0.00468
 44 Cu    0.02306   -0.00802    0.01186
 45 Cu    0.01902   -0.02288   -0.00233
 46 Cu   -0.00470    0.01823    0.02640
 47 Cu   -0.00917   -0.00810    0.02278
 48 Cu   -0.00628   -0.03980   -0.04204
 49 Cu    0.01871    0.02734    0.03913
 50 Cu   -0.01606   -0.01441    0.02058
 51 Cu   -0.02309    0.05891   -0.04754
 52 Cu    0.00633    0.00444   -0.03472
 53 Cu    0.03179    0.03330   -0.02546
 54 Cl    0.01641    0.01340    0.01118
 55 Cl    0.01350   -0.02739    0.04375
 56 Cl   -0.00304   -0.02304    0.00263
 57 Cl    0.00111   -0.00177    0.01972
 58 Cl    0.00432   -0.00878   -0.00823
 59 Cl   -0.00864    0.01394    0.00565
 60 Cl   -0.04610   -0.00230    0.01493
 61 Cl    0.11646    0.05466   -0.01205
 62 Cl   -0.00589    0.00356    0.03529
 63 Cl   -0.07086    0.05105    0.01319
 64 Cl    0.07916    0.00940   -0.00125
 65 Cl   -0.09596   -0.04895   -0.00054
 66 Cl   -0.00725    0.00178   -0.01072
 67 Cl   -0.04665    0.00140    0.01024

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.936936    1.807193   10.082200    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.593926    0.516370   11.885153    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.250122    0.523165   11.839707    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.888636    1.826600   13.695978    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.570949    0.526256   15.551090    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.186155    0.533930   15.538551    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.876522    1.841220   17.401831    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.514667    0.522501   19.331397    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.197290    0.572218   19.192310    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.556327    3.132782   11.852330    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.587635    3.145059   15.537976    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.652350    3.150115   19.295229    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.158869    1.835026    9.964415    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808702    0.523665   11.812216    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116057    1.824249   13.697777    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805665    0.531337   15.537202    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.135473    1.833282   17.391626    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.756890    0.584206   19.218714    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.547274    1.853034    9.908620    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.475853    4.483157   10.022021    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.204499    3.132640   11.883048    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.831321    3.130290   11.825930    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.517963    1.840296   13.701829    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.508145    4.460119   13.694556    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201388    3.135976   15.542162    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.827237    3.148613   15.532060    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.513466    1.836348   17.404860    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.519855    4.454805   17.354274    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.262064    3.097658   19.214519    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.824267    3.113364   19.193475    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.906941    4.477888   10.037321    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.931678    7.012215   10.029423    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.561066    5.763702   11.835495    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.195197    5.749155   11.838910    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882273    4.452157   13.698206    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887999    7.064353   13.701450    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.585785    5.771454   15.538951    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183916    5.753703   15.535484    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.891341    4.464645   17.410354    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.888733    7.069272   17.423562    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.585515    5.765144   19.287646    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.187883    5.743278   19.314416    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.083247    4.444752    9.939998    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.171766    7.069352    9.854035    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.832794    5.749919   11.827745    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.122404    4.455868   13.698724    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.122718    7.069664   13.686950    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.817218    5.766375   15.545625    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.170925    4.464405   17.392659    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.111398    7.073539   17.357162    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.812876    5.769165   19.156723    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.483410    7.005166   10.057008    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.513235    7.058946   13.708371    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.452924    7.059919   17.396090    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.085872    4.272784   21.130449    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.474170    3.333459    8.089123    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.018511    5.557575    5.827747    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.636185    1.867760   21.210746    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.936622    7.131701   20.878138    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.683756    0.407481    8.191132    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.048300    5.650897    7.988227    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.338352    2.333161   23.676981    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.878247    7.217431   21.097481    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.731585    0.379381    8.343232    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.823889    6.259487    5.273574    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.680191    1.197445   23.700727    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.756404    4.419152   20.857447    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.949353    3.124275    8.402212    ( 0.0000,  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 22:55:38 -4598.323521  -3.01
iter:   2 22:56:33 -4598.311743  -3.57  -2.76
iter:   3 22:57:27 -4598.229456c -4.13  -2.80
iter:   4 22:58:21 -4598.221110c -5.40  -3.15
iter:   5 22:59:18 -4598.220506c -4.49  -3.32
iter:   6 23:00:15 -4598.218932c -5.22  -3.53
iter:   7 23:01:38 -4598.218757c -5.56  -3.71
iter:   8 23:02:57 -4598.218468c -6.33  -3.85
iter:   9 23:03:53 -4598.218277c -5.86  -4.00c
iter:  10 23:04:51 -4598.218341c -6.33  -4.12c
iter:  11 23:05:48 -4598.218283c -7.09  -4.23c
iter:  12 23:06:44 -4598.218257c -6.64  -4.40c
iter:  13 23:07:42 -4598.218260c -7.17  -4.55c
iter:  14 23:08:40 -4598.218251c -7.77c -4.53c

Converged after 14 iterations.

Dipole moment: (-21.044404, -42.173717, 0.004175) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +522.921079
Potential:     -550.093334
External:        +0.000000
XC:            -4570.068844
Entropy (-ST):   -0.574660
Local:           -0.689822
--------------------------
Free energy:   -4598.505581
Extrapolated:  -4598.218251

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37556    1.88138
  0   345     -0.26673    1.68463
  0   346     -0.24182    1.61270
  0   347     -0.05730    0.79362

  1   344     -0.35577    1.85728
  1   345     -0.22101    1.54354
  1   346     -0.10718    1.03999
  1   347     -0.00280    0.55227


Fermi level: -0.09917

No gap

Forces in eV/Ang:
  0 Cu   -0.00576   -0.00692   -0.01814
  1 Cu   -0.01640    0.00946   -0.01772
  2 Cu    0.00426   -0.01516    0.01406
  3 Cu    0.01244    0.01084   -0.02158
  4 Cu    0.02686   -0.01674   -0.01961
  5 Cu   -0.00687   -0.00517   -0.00008
  6 Cu   -0.00294    0.01814    0.00828
  7 Cu    0.03900   -0.00529    0.01390
  8 Cu    0.04728   -0.00798    0.01652
  9 Cu    0.00985    0.00753   -0.00601
 10 Cu   -0.00376   -0.01125   -0.00559
 11 Cu   -0.04196    0.01359    0.04021
 12 Cu   -0.00150    0.04005    0.03937
 13 Cu   -0.02397    0.03040   -0.02127
 14 Cu    0.00936   -0.00522    0.00245
 15 Cu    0.02915   -0.01963   -0.00282
 16 Cu    0.00758   -0.02893    0.02538
 17 Cu    0.02324   -0.00746    0.02862
 18 Cu    0.01478   -0.00751   -0.00251
 19 Cu    0.00107    0.03196    0.00759
 20 Cu    0.01537   -0.01951   -0.02645
 21 Cu    0.00515    0.00753    0.00769
 22 Cu    0.00854   -0.00513    0.03826
 23 Cu    0.02578   -0.03389    0.01397
 24 Cu   -0.01577    0.02965   -0.01314
 25 Cu    0.01118   -0.01426    0.03085
 26 Cu   -0.01526    0.01367   -0.03236
 27 Cu   -0.02457    0.01434    0.02353
 28 Cu   -0.01813   -0.01600    0.00734
 29 Cu   -0.06199   -0.00152    0.03677
 30 Cu    0.04999   -0.01448   -0.02868
 31 Cu   -0.00503   -0.02820    0.01023
 32 Cu    0.01851    0.02809   -0.02114
 33 Cu   -0.01994    0.01028    0.00789
 34 Cu   -0.00934   -0.01277   -0.00500
 35 Cu   -0.01418    0.01860   -0.00750
 36 Cu    0.00936    0.00665   -0.00513
 37 Cu    0.00917   -0.00298   -0.03372
 38 Cu   -0.01105   -0.00719    0.00767
 39 Cu    0.01717   -0.01892    0.01037
 40 Cu   -0.00921   -0.00011    0.03084
 41 Cu    0.00724    0.02383    0.00756
 42 Cu    0.01952   -0.01341   -0.00025
 43 Cu   -0.04765   -0.02147    0.00132
 44 Cu    0.00370   -0.00879    0.00287
 45 Cu    0.00832   -0.00518    0.00674
 46 Cu   -0.00175    0.00605    0.01937
 47 Cu   -0.00381   -0.01094    0.01386
 48 Cu   -0.01096   -0.02320   -0.02242
 49 Cu    0.01849    0.00465    0.02552
 50 Cu   -0.01485   -0.01290    0.01493
 51 Cu   -0.03713    0.01212   -0.00449
 52 Cu    0.01190    0.00278   -0.02748
 53 Cu    0.02283    0.01857   -0.01827
 54 Cl    0.00351    0.00066   -0.00374
 55 Cl    0.01610   -0.01019   -0.00254
 56 Cl    0.01079   -0.01433   -0.01924
 57 Cl   -0.00034   -0.00443    0.00347
 58 Cl    0.01249    0.00811   -0.02607
 59 Cl   -0.03171    0.01327   -0.03433
 60 Cl   -0.04926    0.02293    0.00061
 61 Cl    0.06980    0.01463    0.00218
 62 Cl    0.00358    0.02665   -0.02379
 63 Cl   -0.04518    0.01523   -0.02531
 64 Cl    0.03907   -0.00831   -0.00398
 65 Cl   -0.05303   -0.01069    0.01301
 66 Cl   -0.01295   -0.01820   -0.02106
 67 Cl   -0.02170    0.01702    0.02117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.943878    1.807040   10.075100    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.592040    0.517281   11.876485    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.249492    0.519232   11.838815    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890680    1.826245   13.688827    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575678    0.521645   15.547148    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185430    0.535545   15.540641    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.873570    1.846620   17.407619    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.532349    0.519814   19.336530    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.214294    0.576696   19.201286    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.562088    3.136285   11.851912    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.586441    3.142802   15.534869    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.633950    3.154969   19.304262    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.158666    1.841382    9.968414    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.806636    0.528197   11.806718    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120754    1.821123   13.696174    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808898    0.526210   15.536685    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.134369    1.826359   17.398650    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.772805    0.575816   19.219916    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.548871    1.850785    9.904420    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.483342    4.482635   10.017517    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.209333    3.133814   11.876231    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.834454    3.129350   11.826488    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.521825    1.839920   13.704705    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.512542    4.456563   13.695283    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.199202    3.137551   15.539174    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.828117    3.144693   15.537225    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.509364    1.838033   17.407790    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.512380    4.452613   17.361115    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.249052    3.103005   19.218507    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.805973    3.106934   19.206820    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.919241    4.478351   10.023323    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.921897    7.016350   10.022694    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.563619    5.770014   11.829306    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.191445    5.750740   11.836928    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882313    4.448964   13.694798    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888521    7.065732   13.699773    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.585808    5.769251   15.537321    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185163    5.750041   15.533341    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.886093    4.463014   17.415057    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.893388    7.066033   17.425432    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.582905    5.763978   19.294397    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.191155    5.750907   19.317580    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.095555    4.441277    9.939169    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.155076    7.073418    9.859360    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.834710    5.746800   11.823992    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.124238    4.453713   13.697192    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.121768    7.071235   13.690036    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.815796    5.765285   15.551791    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.166239    4.456141   17.389830    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.116274    7.075581   17.363895    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.811615    5.766733   19.155959    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.473487    7.006944   10.047287    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.515331    7.057403   13.702248    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.460398    7.066175   17.394639    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.093841    4.279609   21.136023    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.472174    3.324462    8.086363    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.028250    5.557595    5.829748    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.636241    1.868394   21.213634    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.937352    7.134129   20.876666    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.681134    0.416419    8.184723    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.027209    5.659003    7.998206    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.350174    2.326626   23.669489    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.870960    7.213580   21.107114    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.711492    0.386670    8.333025    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.841439    6.251138    5.281042    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.677620    1.206498   23.696720    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.754329    4.415983   20.857995    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.930963    3.127894    8.403995    ( 0.0000,  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 23:10:12 -4598.499558  -2.76
iter:   2 23:11:11 -4598.419558  -3.21  -2.56
iter:   3 23:12:11 -4598.260385c -3.77  -2.67
iter:   4 23:13:10 -4598.236167c -5.10  -2.97
iter:   5 23:14:10 -4598.233321c -4.50  -3.20
iter:   6 23:15:09 -4598.232991c -5.27  -3.51
iter:   7 23:16:09 -4598.232640c -5.68  -3.58
iter:   8 23:17:08 -4598.232304c -5.63  -3.66
iter:   9 23:18:09 -4598.232170c -6.23  -3.88
iter:  10 23:19:09 -4598.232068c -5.99  -4.00
iter:  11 23:20:12 -4598.232014c -7.23  -4.11c
iter:  12 23:21:13 -4598.232003c -6.48  -4.20c
iter:  13 23:22:19 -4598.231999c -7.29  -4.50c
iter:  14 23:23:24 -4598.231990c -7.35  -4.67c
iter:  15 23:24:27 -4598.231989c -8.16c -4.79c

Converged after 15 iterations.

Dipole moment: (-19.995087, -41.802322, 0.002037) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +521.961913
Potential:     -549.341218
External:        +0.000000
XC:            -4569.870658
Entropy (-ST):   -0.573312
Local:           -0.695370
--------------------------
Free energy:   -4598.518644
Extrapolated:  -4598.231989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37267    1.88407
  0   345     -0.26295    1.68871
  0   346     -0.23624    1.61187
  0   347     -0.04929    0.78080

  1   344     -0.35144    1.85858
  1   345     -0.21654    1.54652
  1   346     -0.10260    1.04368
  1   347      0.00418    0.54566


Fermi level: -0.09386

No gap

Forces in eV/Ang:
  0 Cu   -0.02823    0.00969    0.00678
  1 Cu   -0.01179    0.00790    0.00125
  2 Cu    0.00013    0.00306    0.00353
  3 Cu    0.01860    0.00352   -0.00698
  4 Cu    0.01605    0.00493   -0.00052
  5 Cu    0.00425   -0.00462   -0.00888
  6 Cu    0.00165    0.00042    0.00380
  7 Cu    0.02130    0.01367   -0.00447
  8 Cu    0.03250   -0.00962    0.00028
  9 Cu    0.01232    0.00366   -0.02428
 10 Cu    0.00151   -0.02187    0.00785
 11 Cu   -0.01828   -0.00460    0.00876
 12 Cu    0.00004    0.00374    0.01087
 13 Cu   -0.02345    0.01491    0.00163
 14 Cu   -0.00602    0.00508    0.00095
 15 Cu    0.02357    0.00083    0.01446
 16 Cu    0.01168   -0.01104    0.00859
 17 Cu    0.01661    0.00684    0.03478
 18 Cu    0.02223   -0.00865    0.00711
 19 Cu    0.01189    0.03454    0.00456
 20 Cu    0.01736   -0.02966   -0.01196
 21 Cu    0.00444    0.01496    0.00593
 22 Cu   -0.00308   -0.00731    0.02212
 23 Cu    0.01204   -0.01807    0.00204
 24 Cu   -0.01324    0.01732    0.00408
 25 Cu    0.00432   -0.01063    0.01393
 26 Cu    0.00449    0.00039   -0.02844
 27 Cu   -0.01332    0.02689   -0.00311
 28 Cu   -0.03390   -0.01530    0.01669
 29 Cu   -0.04200   -0.00244    0.00270
 30 Cu    0.03902    0.00162    0.00036
 31 Cu   -0.00688   -0.02880   -0.00244
 32 Cu    0.01023    0.00249   -0.00210
 33 Cu    0.00300    0.00213   -0.01427
 34 Cu    0.00015    0.00852   -0.00134
 35 Cu   -0.01533    0.00505   -0.01366
 36 Cu    0.01147    0.00450    0.00739
 37 Cu    0.00263    0.01026   -0.02433
 38 Cu   -0.01470    0.00562   -0.00305
 39 Cu    0.02825   -0.02323    0.00406
 40 Cu    0.00599    0.00020    0.01177
 41 Cu   -0.01445   -0.00237    0.00308
 42 Cu   -0.00083    0.00268    0.02116
 43 Cu   -0.02319   -0.02520    0.00087
 44 Cu   -0.01078    0.00170    0.00082
 45 Cu    0.00188    0.01019    0.01212
 46 Cu    0.00371   -0.01049   -0.00064
 47 Cu    0.00489   -0.01029   -0.00402
 48 Cu   -0.01135    0.00035    0.01278
 49 Cu    0.01906   -0.01745   -0.00572
 50 Cu   -0.00533   -0.00961    0.00210
 51 Cu   -0.03344   -0.01036    0.01443
 52 Cu    0.00471   -0.00153   -0.00917
 53 Cu    0.00828   -0.00035   -0.00265
 54 Cl   -0.00388   -0.00994   -0.01169
 55 Cl    0.00063    0.01163   -0.00191
 56 Cl    0.04466   -0.00090   -0.03312
 57 Cl    0.00418   -0.00930    0.02189
 58 Cl    0.01616    0.00931   -0.01615
 59 Cl   -0.03479   -0.00236   -0.00425
 60 Cl   -0.03373    0.02013   -0.03154
 61 Cl    0.02090   -0.01232    0.01140
 62 Cl    0.00368    0.03315   -0.02846
 63 Cl   -0.04576    0.00122   -0.03861
 64 Cl   -0.01242   -0.02029    0.00316
 65 Cl   -0.00523    0.01857    0.02096
 66 Cl   -0.01538   -0.01228   -0.01099
 67 Cl   -0.00472    0.03583    0.00332

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.947627    1.808726   10.071483    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.589448    0.518929   11.870237    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.249869    0.517243   11.836791    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.894617    1.825999   13.682466    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580947    0.518446   15.544897    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185429    0.536254   15.541748    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.871336    1.850722   17.413283    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.550578    0.519368   19.340301    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.234464    0.580025   19.206717    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.568001    3.138590   11.848661    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.585819    3.138501   15.533440    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.615768    3.158934   19.312157    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.158602    1.843391    9.967005    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.803009    0.533648   11.801260    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.124082    1.818860   13.694708    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.813452    0.522431   15.537948    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.134487    1.819705   17.404559    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.789990    0.569074   19.221502    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.553845    1.849379    9.896130    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.492577    4.482901   10.011435    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.216537    3.132116   11.869377    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.838453    3.129076   11.825577    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.524783    1.839044   13.708645    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.516909    4.452422   13.695327    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196218    3.139859   15.538138    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.828959    3.140535   15.542147    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.507139    1.838676   17.407179    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.504367    4.453045   17.366194    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.232435    3.107378   19.223555    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.784729    3.099336   19.215854    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.934991    4.480203   10.013202    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.910566    7.019374   10.014969    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.566354    5.774799   11.825127    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.189229    5.752074   11.835108    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882903    4.447186   13.691820    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887911    7.066773   13.696986    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.586878    5.767457   15.536697    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186213    5.747816   15.529842    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.879611    4.462998   17.420456    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.901023    7.060172   17.428838    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.582458    5.763432   19.304452    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.191643    5.755186   19.325643    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.106626    4.438704    9.941415    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.138266    7.075935    9.863738    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.835263    5.744899   11.820882    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.125846    4.452693   13.696359    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.121423    7.071224   13.691429    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.815131    5.763123   15.556362    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.161715    4.449781   17.390245    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.123182    7.074735   17.367645    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810433    5.763554   19.152942    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.460735    7.008275   10.040766    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.517215    7.055903   13.696839    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.466652    7.070540   17.394798    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.105465    4.281210   21.143893    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.467394    3.321363    8.081809    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.038285    5.554301    5.803357    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.638096    1.868120   21.219706    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.945591    7.138127   20.874429    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.678336    0.419316    8.176028    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.003460    5.667511    8.003902    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.357665    2.326283   23.689276    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.862427    7.216204   21.119131    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.681945    0.392198    8.321321    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.850600    6.249695    5.257536    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.679321    1.209566   23.723145    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.747319    4.410452   20.856315    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.917473    3.137919    8.406153    ( 0.0000,  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 23:26:02 -4598.411535  -2.75
iter:   2 23:27:03 -4598.293783  -3.47  -2.64
iter:   3 23:28:04 -4598.270106c -4.07  -2.91
iter:   4 23:29:05 -4598.245404c -4.94  -2.98
iter:   5 23:30:05 -4598.242424c -4.59  -3.25
iter:   6 23:31:05 -4598.242389c -5.42  -3.58
iter:   7 23:32:05 -4598.242124c -5.65  -3.62
iter:   8 23:33:05 -4598.241896c -6.02  -3.75
iter:   9 23:34:04 -4598.241742c -6.07  -3.93
iter:  10 23:35:15 -4598.241725c -6.30  -4.05c
iter:  11 23:36:16 -4598.241659c -7.06  -4.11c
iter:  12 23:37:14 -4598.241659c -7.21  -4.28c
iter:  13 23:38:11 -4598.241677c -7.07  -4.36c
iter:  14 23:39:08 -4598.241674c -7.87c -4.51c

Converged after 14 iterations.

Dipole moment: (-19.396322, -41.483653, -0.001755) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +520.818268
Potential:     -548.470846
External:        +0.000000
XC:            -4569.601257
Entropy (-ST):   -0.572341
Local:           -0.701668
--------------------------
Free energy:   -4598.527844
Extrapolated:  -4598.241674

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37194    1.88688
  0   345     -0.26129    1.69307
  0   346     -0.23264    1.61106
  0   347     -0.04323    0.76788

  1   344     -0.34783    1.85822
  1   345     -0.21504    1.55293
  1   346     -0.10022    1.04846
  1   347      0.00874    0.54081


Fermi level: -0.09052

No gap

Forces in eV/Ang:
  0 Cu   -0.03044    0.01228    0.00446
  1 Cu   -0.00781    0.00038    0.01258
  2 Cu   -0.01209    0.00857   -0.00403
  3 Cu    0.01345    0.00021    0.00379
  4 Cu    0.00477    0.01436    0.00880
  5 Cu    0.01419   -0.00761   -0.00884
  6 Cu    0.01019   -0.01345   -0.00103
  7 Cu    0.00992    0.02675   -0.00808
  8 Cu    0.01377   -0.01164   -0.01495
  9 Cu    0.01344    0.00501   -0.02132
 10 Cu    0.00142   -0.01391    0.01640
 11 Cu   -0.00636   -0.02688   -0.00602
 12 Cu    0.00579   -0.01624   -0.00321
 13 Cu   -0.01490   -0.00601    0.01711
 14 Cu   -0.01173    0.01456    0.00123
 15 Cu    0.01738    0.00674    0.02119
 16 Cu    0.01250    0.00683   -0.00243
 17 Cu    0.01168    0.01197    0.03219
 18 Cu    0.00816   -0.00958    0.01599
 19 Cu    0.02033    0.04079    0.01763
 20 Cu    0.01436   -0.01992    0.00365
 21 Cu    0.00302    0.01968    0.00798
 22 Cu   -0.00826   -0.00809    0.00851
 23 Cu   -0.00128   -0.00162   -0.00656
 24 Cu   -0.00731    0.00520    0.01491
 25 Cu    0.00038    0.00154    0.00370
 26 Cu    0.01149   -0.00541   -0.01161
 27 Cu   -0.00558    0.02462   -0.02041
 28 Cu   -0.03548   -0.02378    0.00490
 29 Cu   -0.01748    0.00461   -0.02396
 30 Cu    0.01701    0.00978    0.02383
 31 Cu   -0.00668   -0.03307    0.00617
 32 Cu    0.00316   -0.01622    0.00757
 33 Cu    0.01746   -0.00797   -0.02721
 34 Cu    0.00679    0.01524   -0.00402
 35 Cu   -0.01101   -0.00238   -0.01294
 36 Cu    0.00908   -0.00257    0.01411
 37 Cu    0.00010    0.01981   -0.01239
 38 Cu   -0.01408    0.00903   -0.01377
 39 Cu    0.02618   -0.01418   -0.00141
 40 Cu    0.00920    0.00811   -0.00257
 41 Cu   -0.02020   -0.01549   -0.00715
 42 Cu   -0.00733    0.02992    0.00962
 43 Cu   -0.00932   -0.03099   -0.00868
 44 Cu   -0.02017    0.00789    0.00161
 45 Cu    0.00145    0.01609    0.01340
 46 Cu    0.00511   -0.01708   -0.00820
 47 Cu    0.01086   -0.00588   -0.01439
 48 Cu   -0.01129    0.01062    0.02623
 49 Cu    0.01522   -0.02675   -0.02015
 50 Cu    0.00167   -0.00085   -0.00144
 51 Cu   -0.01637   -0.01686    0.02091
 52 Cu   -0.00030   -0.00495    0.00325
 53 Cu    0.00570   -0.01163    0.00558
 54 Cl   -0.01322   -0.00327   -0.00471
 55 Cl   -0.01209    0.01324   -0.01420
 56 Cl    0.02559   -0.01069   -0.02126
 57 Cl    0.00801   -0.00824    0.01881
 58 Cl    0.02358    0.00908   -0.00465
 59 Cl   -0.04069   -0.00061    0.00694
 60 Cl   -0.01607    0.01229   -0.01867
 61 Cl   -0.02599   -0.04340    0.00987
 62 Cl    0.00470    0.01791   -0.03920
 63 Cl   -0.04092   -0.00816   -0.03173
 64 Cl   -0.01420   -0.02173    0.00876
 65 Cl    0.03756    0.04655    0.01800
 66 Cl   -0.01758   -0.00896    0.00365
 67 Cl    0.01439    0.04492   -0.00908

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.946894    1.810426   10.070172    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.586199    0.520146   11.868665    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.248997    0.516705   11.835237    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.898435    1.826371   13.678784    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.585158    0.517575   15.543834    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.187002    0.535406   15.541603    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.871354    1.851774   17.416406    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.563671    0.522018   19.342155    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.249432    0.579857   19.206177    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.572537    3.140699   11.845265    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.585539    3.134713   15.534191    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.602957    3.158809   19.317458    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.159161    1.842325    9.964924    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.798834    0.536651   11.799104    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.125090    1.819394   13.694187    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.818875    0.520304   15.540877    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.136282    1.816118   17.407881    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.802299    0.566698   19.223421    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.557253    1.848079    9.890688    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.500766    4.486287   10.009247    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.223463    3.129173   11.865782    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.841598    3.130961   11.825691    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.526107    1.837605   13.713268    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.519750    4.449289   13.694897    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193298    3.142355   15.538992    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.829771    3.138448   15.546238    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.506689    1.838590   17.404237    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497772    4.455793   17.366895    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.217981    3.107361   19.225910    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.768565    3.095531   19.216984    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.947376    4.481733   10.010516    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.901931    7.018154   10.011413    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.568311    5.776198   11.823594    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.189358    5.751881   11.833424    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883885    4.447133   13.689155    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886175    7.067626   13.693909    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.588824    5.765868   15.537505    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187059    5.748758   15.525286    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.873801    4.463728   17.422826    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.908939    7.054946   17.431384    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.582727    5.764371   19.311474    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.190034    5.755791   19.331404    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.113239    4.440666    9.942138    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.125830    7.073700    9.864550    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.834030    5.744777   11.820159    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.127442    4.453408   13.697424    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.121847    7.069570   13.692035    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.815861    5.760962   15.557698    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.158135    4.446568   17.392622    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.129904    7.071432   17.367478    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809575    5.761175   19.149374    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.451209    7.009819   10.039851    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.518507    7.054551   13.693539    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.471256    7.072171   17.395022    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.111116    4.280971   21.149690    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.464353    3.321649    8.078033    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.045451    5.547959    5.781892    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.640413    1.866925   21.226083    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.956134    7.141166   20.872429    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.671150    0.420046    8.170372    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.986384    5.673306    8.005825    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.361475    2.325676   23.705489    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.858142    7.220864   21.124281    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.655334    0.395320    8.312711    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.855263    6.248869    5.240115    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.682114    1.212699   23.745481    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.738847    4.405692   20.854799    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.912997    3.150018    8.407080    ( 0.0000,  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 23:40:38 -4598.274914  -3.10
iter:   2 23:41:50 -4598.251042  -4.17  -2.99
iter:   3 23:42:46 -4598.250194c -5.12  -3.34
iter:   4 23:43:43 -4598.250735c -4.83  -3.43
iter:   5 23:44:39 -4598.248869c -5.60  -3.54
iter:   6 23:45:37 -4598.248531c -5.58  -3.75
iter:   7 23:46:36 -4598.248591c -5.94  -3.88
iter:   8 23:47:34 -4598.248388c -6.48  -4.01c
iter:   9 23:48:33 -4598.248365c -6.35  -4.19c
iter:  10 23:49:32 -4598.248357c -7.23  -4.38c
iter:  11 23:50:32 -4598.248359c -7.44c -4.42c

Converged after 11 iterations.

Dipole moment: (-19.361176, -41.328750, -0.005454) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +520.243134
Potential:     -548.043411
External:        +0.000000
XC:            -4569.456074
Entropy (-ST):   -0.572168
Local:           -0.705923
--------------------------
Free energy:   -4598.534443
Extrapolated:  -4598.248359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37514    1.88854
  0   345     -0.26402    1.69590
  0   346     -0.23424    1.61093
  0   347     -0.04339    0.76089

  1   344     -0.34843    1.85685
  1   345     -0.21751    1.55582
  1   346     -0.10262    1.05229
  1   347      0.00758    0.53894


Fermi level: -0.09215

No gap

Forces in eV/Ang:
  0 Cu   -0.01897    0.01067   -0.00634
  1 Cu   -0.00729   -0.00007    0.01762
  2 Cu   -0.01352    0.00867   -0.00390
  3 Cu   -0.00050   -0.00140    0.01359
  4 Cu   -0.00342    0.01493    0.00939
  5 Cu    0.01585   -0.00529   -0.00459
  6 Cu    0.01094   -0.01775   -0.00410
  7 Cu    0.00544    0.01606   -0.00487
  8 Cu   -0.00056   -0.00929   -0.01355
  9 Cu    0.00429   -0.00001   -0.00894
 10 Cu    0.00194   -0.00040    0.01398
 11 Cu   -0.00104   -0.02559   -0.00854
 12 Cu    0.00283   -0.01557   -0.00846
 13 Cu   -0.00557   -0.01414    0.02015
 14 Cu   -0.01050    0.01474    0.00041
 15 Cu    0.00983    0.00679    0.01331
 16 Cu    0.00973    0.01372   -0.00349
 17 Cu    0.00696    0.02216    0.00998
 18 Cu   -0.00364   -0.00111    0.01313
 19 Cu    0.02241    0.01546    0.00112
 20 Cu    0.00774   -0.01052    0.01220
 21 Cu    0.00830    0.00846    0.00413
 22 Cu   -0.00353   -0.00727   -0.00448
 23 Cu   -0.00992    0.00517   -0.00434
 24 Cu   -0.00146   -0.00588    0.01494
 25 Cu   -0.00382    0.00725   -0.00657
 26 Cu    0.01318   -0.00850    0.00650
 27 Cu   -0.00615    0.01134   -0.01558
 28 Cu   -0.02512   -0.01849    0.00676
 29 Cu    0.00081    0.01020   -0.02347
 30 Cu   -0.00511    0.00407    0.02373
 31 Cu   -0.01036   -0.01367    0.00020
 32 Cu   -0.00790   -0.02101    0.01098
 33 Cu    0.01705   -0.00820   -0.01824
 34 Cu    0.00891    0.00892    0.00036
 35 Cu   -0.00262   -0.00037   -0.00368
 36 Cu    0.00829   -0.00654    0.01235
 37 Cu   -0.00272    0.01892    0.00345
 38 Cu   -0.00674    0.00308   -0.00884
 39 Cu    0.01530    0.00415    0.00083
 40 Cu    0.00782    0.00058   -0.01253
 41 Cu   -0.01441   -0.01662   -0.00912
 42 Cu   -0.00261    0.02054    0.00489
 43 Cu    0.00406   -0.01036   -0.00226
 44 Cu   -0.01026    0.00942    0.00445
 45 Cu    0.00342    0.00629    0.00623
 46 Cu    0.00543   -0.00659   -0.00917
 47 Cu    0.00925    0.00021   -0.01404
 48 Cu   -0.00592    0.00950    0.02552
 49 Cu    0.01172   -0.01759   -0.01212
 50 Cu    0.00271    0.00627    0.00775
 51 Cu   -0.00094   -0.00776    0.00922
 52 Cu   -0.00589    0.00116    0.01141
 53 Cu    0.00329   -0.01181    0.00949
 54 Cl   -0.01964    0.00122   -0.01549
 55 Cl   -0.01856    0.01059    0.00531
 56 Cl   -0.00761   -0.02585   -0.01739
 57 Cl    0.00828   -0.00368    0.01018
 58 Cl    0.01631    0.01394   -0.00041
 59 Cl   -0.03671   -0.00264    0.02491
 60 Cl   -0.00467    0.00371   -0.03104
 61 Cl   -0.00825   -0.03233    0.01517
 62 Cl    0.00854   -0.00601   -0.02098
 63 Cl   -0.03547   -0.01562   -0.02226
 64 Cl    0.00317   -0.01927   -0.00656
 65 Cl    0.01760    0.03130    0.02269
 66 Cl   -0.00671   -0.01616    0.00604
 67 Cl    0.01333    0.04997   -0.01403

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.946111    1.812243   10.068771    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.582727    0.521446   11.866986    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.248065    0.516130   11.833576    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.902514    1.826768   13.674850    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.589658    0.516644   15.542698    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.188683    0.534499   15.541447    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.871373    1.852898   17.419743    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.577660    0.524849   19.344135    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.265423    0.579676   19.205600    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.577382    3.142951   11.841636    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.585239    3.130665   15.534994    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.589270    3.158676   19.323121    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.159757    1.841186    9.962700    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.794373    0.539859   11.796800    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.126167    1.819964   13.693630    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.824668    0.518031   15.544008    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.138199    1.812285   17.411432    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.815450    0.564159   19.225472    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.560895    1.846689    9.884873    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.509515    4.489904   10.006909    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.230862    3.126028   11.861940    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.844958    3.132974   11.825814    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.527521    1.836067   13.718208    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.522786    4.445942   13.694439    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190178    3.145022   15.539904    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.830638    3.136218   15.550609    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.506209    1.838498   17.401093    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.490725    4.458729   17.367644    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.202538    3.107344   19.228425    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.751294    3.091467   19.218191    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.960609    4.483368   10.007645    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.892704    7.016850   10.007614    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.570402    5.777692   11.821957    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.189495    5.751675   11.831624    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884935    4.447077   13.686309    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884321    7.068537   13.690622    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.590904    5.764171   15.538367    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187962    5.749765   15.520417    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.867594    4.464509   17.425359    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.917395    7.049363   17.434105    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.583016    5.765375   19.318977    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.188315    5.756437   19.337559    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.120305    4.442763    9.942910    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.112543    7.071313    9.865417    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.832713    5.744646   11.819387    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.129148    4.454171   13.698563    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.122301    7.067802   13.692682    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.816641    5.758653   15.559125    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.154310    4.443136   17.395163    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.137085    7.067903   17.367300    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.808657    5.758633   19.145561    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.441032    7.011468   10.038873    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.519888    7.053106   13.690012    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.476176    7.073914   17.395261    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.117154    4.280716   21.155884    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.461104    3.321954    8.073997    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.053108    5.541184    5.758958    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.642888    1.865648   21.232897    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.967399    7.144414   20.870292    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.663473    0.420826    8.164330    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.968139    5.679498    8.007880    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.365545    2.325028   23.722810    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.853564    7.225843   21.129784    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.626902    0.398656    8.303513    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.860246    6.247987    5.221501    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.685097    1.216047   23.769345    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.729795    4.400607   20.853178    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.908215    3.162945    8.408070    ( 0.0000,  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 23:52:06 -4598.307715  -3.03
iter:   2 23:53:06 -4598.296407  -3.80  -2.89
iter:   3 23:54:05 -4598.255556c -4.48  -2.95
iter:   4 23:55:08 -4598.252853c -5.66  -3.30
iter:   5 23:56:16 -4598.251555c -4.89  -3.44
iter:   6 23:57:15 -4598.251578c -5.64  -3.74
iter:   7 23:58:14 -4598.251571c -5.73  -3.80
iter:   8 23:59:19 -4598.251368c -6.65  -3.98
iter:   9 00:00:31 -4598.251198c -6.05  -4.12c
iter:  10 00:01:31 -4598.251202c -6.63  -4.26c
iter:  11 00:02:31 -4598.251190c -7.40  -4.38c
iter:  12 00:03:33 -4598.251187c -7.25  -4.46c
iter:  13 00:04:55 -4598.251183c -7.40  -4.60c
iter:  14 00:05:58 -4598.251183c -8.33c -4.92c

Converged after 14 iterations.

Dipole moment: (-19.305121, -41.157417, -0.003676) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +519.322436
Potential:     -547.299889
External:        +0.000000
XC:            -4569.276477
Entropy (-ST):   -0.571922
Local:           -0.711291
--------------------------
Free energy:   -4598.537144
Extrapolated:  -4598.251183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37749    1.89039
  0   345     -0.26587    1.69920
  0   346     -0.23462    1.61035
  0   347     -0.04233    0.75324

  1   344     -0.34783    1.85528
  1   345     -0.21918    1.55964
  1   346     -0.10408    1.05671
  1   347      0.00745    0.53720


Fermi level: -0.09272

No gap

Forces in eV/Ang:
  0 Cu   -0.00545    0.00802   -0.01693
  1 Cu   -0.00710    0.00052    0.01553
  2 Cu   -0.01728    0.00900   -0.00910
  3 Cu   -0.01130   -0.00261    0.02005
  4 Cu   -0.00758    0.01510    0.00361
  5 Cu    0.01982   -0.00435   -0.00431
  6 Cu    0.01330   -0.02199   -0.01296
  7 Cu    0.00612    0.00889    0.00286
  8 Cu   -0.01114   -0.00621   -0.01408
  9 Cu    0.00001   -0.00512    0.00173
 10 Cu    0.00123    0.01142    0.00670
 11 Cu   -0.00081   -0.02645   -0.00413
 12 Cu    0.00138   -0.01724   -0.01726
 13 Cu    0.00064   -0.02089    0.01808
 14 Cu   -0.00764    0.01636   -0.00089
 15 Cu    0.00388    0.00663    0.00272
 16 Cu    0.00740    0.01791   -0.00893
 17 Cu    0.00639    0.02748   -0.00840
 18 Cu   -0.01684    0.00207    0.00805
 19 Cu    0.02698   -0.00669   -0.01746
 20 Cu    0.00510   -0.00391    0.01485
 21 Cu    0.01434   -0.00274   -0.00100
 22 Cu    0.00057   -0.00675   -0.01577
 23 Cu   -0.01660    0.01045   -0.00159
 24 Cu    0.00550   -0.01596    0.00938
 25 Cu   -0.00813    0.01210   -0.01916
 26 Cu    0.01438   -0.01186    0.01818
 27 Cu   -0.00907    0.00020   -0.01962
 28 Cu   -0.01916   -0.01012    0.01161
 29 Cu    0.01388    0.01401   -0.02453
 30 Cu   -0.01988   -0.00285    0.02141
 31 Cu   -0.01485    0.00891   -0.00900
 32 Cu   -0.01934   -0.02501    0.01482
 33 Cu    0.01747   -0.00872   -0.00670
 34 Cu    0.01231    0.00281    0.00349
 35 Cu    0.00508    0.00088    0.00312
 36 Cu    0.00804   -0.01181    0.00328
 37 Cu   -0.00323    0.01735    0.01056
 38 Cu   -0.00381   -0.00398   -0.00682
 39 Cu    0.01019    0.02099   -0.00017
 40 Cu    0.00436   -0.00446   -0.01516
 41 Cu   -0.00723   -0.02052   -0.00646
 42 Cu    0.00156    0.01100   -0.00187
 43 Cu    0.01170    0.01388    0.00205
 44 Cu    0.00001    0.01345    0.00538
 45 Cu    0.00645   -0.00219    0.00135
 46 Cu    0.00622    0.00154   -0.01040
 47 Cu    0.00814    0.00434   -0.01777
 48 Cu   -0.00411    0.00856    0.02006
 49 Cu    0.01156   -0.01196   -0.01258
 50 Cu    0.00328    0.01182    0.01398
 51 Cu    0.01196    0.00261   -0.00504
 52 Cu   -0.01003    0.00583    0.01799
 53 Cu    0.00534   -0.01398    0.00691
 54 Cl   -0.01496    0.00445   -0.02791
 55 Cl   -0.03279   -0.00247    0.02470
 56 Cl   -0.01059   -0.01712   -0.00149
 57 Cl    0.00789    0.00358   -0.00035
 58 Cl   -0.00239    0.02337    0.01274
 59 Cl   -0.03055    0.00882    0.04908
 60 Cl   -0.00969    0.00709   -0.03156
 61 Cl    0.00447   -0.02150   -0.00026
 62 Cl   -0.00001   -0.02579   -0.01312
 63 Cl   -0.03112   -0.02455   -0.02135
 64 Cl    0.02834   -0.00048    0.00185
 65 Cl    0.00631    0.02538    0.00653
 66 Cl    0.01751   -0.02998    0.01563
 67 Cl    0.01192    0.03754   -0.01005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.945178    1.813610   10.063596    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.581405    0.521474   11.866843    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.245287    0.516574   11.831455    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.902692    1.826676   13.676035    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.590338    0.517998   15.543250    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191341    0.533505   15.540924    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.873390    1.850842   17.419469    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.583058    0.526563   19.343814    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.269573    0.579478   19.205849    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.579455    3.142693   11.839989    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.584890    3.130481   15.536239    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.584386    3.155585   19.323104    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.160816    1.840626    9.961311    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.793326    0.538443   11.798141    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.125668    1.821605   13.693336    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.826472    0.518012   15.545034    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.138962    1.812976   17.411737    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.820847    0.565214   19.227831    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.560888    1.845419    9.885519    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.515239    4.490179   10.003652    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.233178    3.124463   11.861261    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.847367    3.133764   11.826006    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.527425    1.834775   13.717799    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.521568    4.445686   13.693909    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190018    3.144361   15.541595    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.829859    3.136676   15.549747    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.507698    1.837353   17.402732    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.488389    4.459799   17.366843    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.195248    3.107033   19.231407    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.747142    3.091619   19.218060    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.962815    4.483730   10.007743    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.888454    7.016864   10.005071    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.569762    5.775454   11.823249    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.191509    5.750784   11.828763    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886528    4.447324   13.686175    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884372    7.068963   13.689997    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.592122    5.762828   15.539093    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188106    5.752001   15.520306    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.865398    4.464027   17.424739    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.920724    7.050093   17.434767    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.583668    5.763552   19.318484    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.187296    5.755423   19.337609    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.122765    4.444644    9.945049    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.109443    7.072171    9.867416    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.831072    5.746153   11.819460    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.130331    4.454203   13.698940    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.122709    7.067289   13.691350    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.817650    5.758199   15.557348    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.151940    4.442945   17.398439    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.140167    7.065628   17.366932    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.808993    5.759020   19.149370    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.438881    7.011280   10.035745    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.518929    7.053379   13.690911    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.478975    7.073046   17.396730    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.118290    4.283702   21.155515    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.454759    3.319001    8.074037    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.055735    5.540616    5.754711    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.644748    1.865655   21.234518    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.970390    7.148302   20.872499    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.658605    0.423629    8.165586    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.961788    5.683374    8.006438    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.370241    2.319757   23.725067    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.850856    7.222432   21.130116    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.615001    0.398057    8.295061    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.864923    6.244304    5.219238    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.684322    1.222612   23.774195    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.728500    4.395888   20.856165    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.907187    3.171959    8.405606    ( 0.0000,  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 00:07:44 -4598.264886  -3.75
iter:   2 00:08:44 -4598.266431  -4.49  -3.23
iter:   3 00:09:44 -4598.256040c -5.11  -3.24
iter:   4 00:10:44 -4598.255234c -5.92  -3.56
iter:   5 00:11:44 -4598.254989c -5.33  -3.70
iter:   6 00:12:44 -4598.254897c -5.71  -3.95
iter:   7 00:13:44 -4598.254915c -6.46  -4.15c
iter:   8 00:14:47 -4598.254784c -6.55  -4.27c
iter:   9 00:15:53 -4598.254753c -6.53  -4.38c
iter:  10 00:16:59 -4598.254758c -7.50c -4.61c

Converged after 10 iterations.

Dipole moment: (-19.298713, -41.082321, -0.004199) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +519.089568
Potential:     -547.135587
External:        +0.000000
XC:            -4569.210955
Entropy (-ST):   -0.571874
Local:           -0.711847
--------------------------
Free energy:   -4598.540695
Extrapolated:  -4598.254758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37871    1.89056
  0   345     -0.26699    1.69934
  0   346     -0.23556    1.60997
  0   347     -0.04295    0.75117

  1   344     -0.34824    1.85441
  1   345     -0.22129    1.56321
  1   346     -0.10646    1.06330
  1   347      0.00719    0.53406


Fermi level: -0.09379

No gap

Forces in eV/Ang:
  0 Cu    0.00214   -0.00095   -0.01879
  1 Cu   -0.00261    0.00018    0.00817
  2 Cu   -0.01680    0.00991   -0.00336
  3 Cu   -0.01184   -0.00011    0.01325
  4 Cu   -0.00395    0.00960    0.00397
  5 Cu    0.01445   -0.00487    0.00304
  6 Cu    0.01349   -0.01391   -0.01206
  7 Cu    0.00268   -0.00605    0.00590
  8 Cu   -0.00606   -0.00799   -0.01509
  9 Cu    0.00187   -0.01106    0.00859
 10 Cu    0.00076    0.01490    0.00431
 11 Cu    0.00065   -0.01292   -0.00567
 12 Cu   -0.00315   -0.00472   -0.00415
 13 Cu    0.00418   -0.01365    0.00955
 14 Cu   -0.00229    0.00883   -0.00091
 15 Cu   -0.00057    0.00424    0.00015
 16 Cu    0.00163    0.01576   -0.00968
 17 Cu    0.00022    0.02022   -0.01592
 18 Cu   -0.01686    0.00588    0.00757
 19 Cu    0.01407   -0.01117   -0.00623
 20 Cu   -0.00163    0.00222    0.00936
 21 Cu    0.00782   -0.00667   -0.00467
 22 Cu    0.00047   -0.00115   -0.01467
 23 Cu   -0.01039    0.00978    0.00013
 24 Cu    0.00710   -0.01308    0.00564
 25 Cu   -0.00804    0.01150   -0.00920
 26 Cu    0.00938   -0.00474    0.01466
 27 Cu   -0.00222   -0.00607   -0.00623
 28 Cu    0.00051   -0.01735   -0.01072
 29 Cu    0.00830    0.01964   -0.01956
 30 Cu   -0.01423    0.00085    0.02381
 31 Cu   -0.00574   -0.00139    0.01345
 32 Cu   -0.00504   -0.01459    0.00813
 33 Cu    0.00396   -0.00264    0.00030
 34 Cu    0.01044   -0.00200    0.00237
 35 Cu    0.00672   -0.00112    0.00280
 36 Cu    0.00377   -0.00559    0.00161
 37 Cu   -0.00134    0.00727    0.01520
 38 Cu    0.00188   -0.00605   -0.00140
 39 Cu    0.00274    0.01889    0.00299
 40 Cu    0.00227   -0.00033   -0.01421
 41 Cu   -0.00146   -0.00828   -0.01562
 42 Cu    0.00531    0.01392   -0.02690
 43 Cu    0.00958    0.00760   -0.01235
 44 Cu    0.00127    0.00678    0.00735
 45 Cu    0.00288   -0.00320   -0.00072
 46 Cu    0.00292    0.00355   -0.00291
 47 Cu    0.00546    0.00428   -0.00596
 48 Cu   -0.00639    0.00913    0.00521
 49 Cu    0.00489   -0.00396   -0.00230
 50 Cu    0.00116    0.00750    0.01390
 51 Cu    0.01254    0.01515   -0.00871
 52 Cu   -0.00628    0.00735    0.01113
 53 Cu    0.00745   -0.01316    0.00118
 54 Cl   -0.01953    0.00514    0.00182
 55 Cl   -0.01939   -0.01167    0.01942
 56 Cl   -0.01622   -0.02252   -0.00552
 57 Cl    0.00629   -0.00305    0.00982
 58 Cl    0.00132    0.01305    0.00950
 59 Cl   -0.04092    0.00831    0.01926
 60 Cl    0.00286   -0.00371    0.01091
 61 Cl    0.04785   -0.00310    0.00309
 62 Cl    0.01292   -0.02557   -0.01179
 63 Cl   -0.02437   -0.01894    0.00872
 64 Cl    0.02357   -0.01500   -0.00524
 65 Cl   -0.04085    0.00316    0.01525
 66 Cl    0.00354   -0.02186    0.00127
 67 Cl    0.00289    0.03527   -0.00870

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.943964    1.815389   10.056863    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.579685    0.521512   11.866657    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.241672    0.517151   11.828696    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.902923    1.826556   13.677576    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.591223    0.519758   15.543967    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194798    0.532211   15.540243    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.876015    1.848168   17.419111    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.590081    0.528794   19.343397    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.274972    0.579220   19.206173    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.582153    3.142358   11.837846    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.584437    3.130241   15.537859    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.578033    3.151565   19.323081    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.162192    1.839898    9.959503    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.791965    0.536601   11.799887    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.125019    1.823740   13.692954    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.828818    0.517988   15.546370    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.139955    1.813875   17.412135    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.827867    0.566586   19.230901    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.560880    1.843766    9.886358    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.522686    4.490537    9.999414    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.236192    3.122426   11.860377    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.850500    3.134790   11.826257    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.527300    1.833094   13.717268    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.519984    4.445355   13.693221    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189810    3.143500   15.543794    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.828845    3.137271   15.548626    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.509636    1.835863   17.404863    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.485349    4.461190   17.365801    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.185765    3.106629   19.235285    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.741739    3.091816   19.217889    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.965685    4.484202   10.007871    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.882924    7.016882   10.001763    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.568929    5.772542   11.824930    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.194130    5.749625   11.825042    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.888599    4.447645   13.686001    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884438    7.069518   13.689183    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.593706    5.761080   15.540036    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188294    5.754909   15.520161    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.862541    4.463401   17.423932    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.925055    7.051042   17.435627    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.584516    5.761182   19.317842    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.185971    5.754103   19.337673    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.125965    4.447092    9.947832    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.105411    7.073286    9.870016    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.828937    5.748113   11.819556    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.131870    4.454244   13.699431    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.123239    7.066620   13.689618    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.818964    5.757607   15.555036    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.148856    4.442696   17.402702    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.144176    7.062668   17.366453    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809430    5.759523   19.154325    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.436084    7.011035   10.031675    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.517682    7.053735   13.692081    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.482616    7.071916   17.398641    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.119768    4.287587   21.155036    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.446504    3.315159    8.074088    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.059152    5.539878    5.749186    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.647167    1.865663   21.236628    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.974281    7.153362   20.875369    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.652274    0.427274    8.167220    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.953525    5.688415    8.004562    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.376349    2.312901   23.728004    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.847334    7.217995   21.130548    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.599520    0.397278    8.284067    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.871008    6.239513    5.216296    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.683313    1.231151   23.780504    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.726815    4.389748   20.860050    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.905849    3.183684    8.402400    ( 0.0000,  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 00:18:51 -4598.265898  -3.50
iter:   2 00:19:53 -4598.261958  -4.60  -3.23
iter:   3 00:20:54 -4598.260161c -5.19  -3.36
iter:   4 00:21:55 -4598.258124c -5.50  -3.43
iter:   5 00:22:57 -4598.257754c -5.04  -3.58
iter:   6 00:23:59 -4598.257430c -5.39  -3.83
iter:   7 00:25:00 -4598.257457c -6.26  -4.04c
iter:   8 00:26:04 -4598.257244c -6.33  -4.11c
iter:   9 00:27:04 -4598.257238c -6.47  -4.35c
iter:  10 00:28:17 -4598.257226c -7.28  -4.47c
iter:  11 00:29:17 -4598.257224c -7.64c -4.56c

Converged after 11 iterations.

Dipole moment: (-19.293254, -40.981237, -0.001978) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +518.622847
Potential:     -546.771896
External:        +0.000000
XC:            -4569.109019
Entropy (-ST):   -0.571794
Local:           -0.713259
--------------------------
Free energy:   -4598.543121
Extrapolated:  -4598.257224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38019    1.89093
  0   345     -0.26825    1.69972
  0   346     -0.23640    1.60909
  0   347     -0.04344    0.74820

  1   344     -0.34852    1.85328
  1   345     -0.22368    1.56753
  1   346     -0.10939    1.07232
  1   347      0.00708    0.53013


Fermi level: -0.09491

No gap

Forces in eV/Ang:
  0 Cu    0.01133   -0.01186   -0.02224
  1 Cu    0.00336    0.00069   -0.00279
  2 Cu   -0.01534    0.00944    0.00236
  3 Cu   -0.01260    0.00277    0.00579
  4 Cu    0.00099    0.00345    0.00199
  5 Cu    0.00749   -0.00554    0.00879
  6 Cu    0.01099   -0.00440   -0.01117
  7 Cu    0.00078   -0.02121    0.01049
  8 Cu   -0.00147   -0.01075   -0.01388
  9 Cu    0.00393   -0.01744    0.01680
 10 Cu   -0.00066    0.01836   -0.00041
 11 Cu    0.00037    0.00173   -0.00571
 12 Cu   -0.00745    0.00926    0.01059
 13 Cu    0.00537   -0.00495   -0.00079
 14 Cu    0.00443   -0.00052   -0.00059
 15 Cu   -0.00429    0.00155   -0.00722
 16 Cu   -0.00237    0.01332   -0.01037
 17 Cu   -0.00428    0.01018   -0.02137
 18 Cu   -0.01678    0.00925    0.00755
 19 Cu   -0.00076   -0.01392    0.00333
 20 Cu   -0.00888    0.00764    0.00059
 21 Cu    0.00089   -0.01070   -0.00783
 22 Cu    0.00111    0.00485   -0.01396
 23 Cu   -0.00137    0.00899    0.00236
 24 Cu    0.00832   -0.00960   -0.00340
 25 Cu   -0.00641    0.00959   -0.00103
 26 Cu    0.00364    0.00305    0.00793
 27 Cu    0.00523   -0.01189    0.00769
 28 Cu    0.02103   -0.02548   -0.03309
 29 Cu    0.00400    0.02694   -0.01149
 30 Cu   -0.00455    0.00364    0.02380
 31 Cu    0.00600   -0.01222    0.03689
 32 Cu    0.00960   -0.00175    0.00076
 33 Cu   -0.01164    0.00540    0.01118
 34 Cu    0.00735   -0.00758    0.00152
 35 Cu    0.00777   -0.00327    0.00353
 36 Cu   -0.00085    0.00189   -0.00444
 37 Cu    0.00063   -0.00485    0.01716
 38 Cu    0.00578   -0.00897    0.00443
 39 Cu   -0.00367    0.01662    0.00481
 40 Cu   -0.00093    0.00397   -0.01133
 41 Cu    0.00584    0.00544   -0.02468
 42 Cu    0.00913    0.01737   -0.05482
 43 Cu    0.00526    0.00024   -0.02689
 44 Cu    0.00521    0.00017    0.00742
 45 Cu   -0.00115   -0.00421   -0.00457
 46 Cu   -0.00065    0.00555    0.00435
 47 Cu    0.00264    0.00401    0.00326
 48 Cu   -0.00746    0.00874   -0.01374
 49 Cu   -0.00150    0.00421    0.00832
 50 Cu   -0.00063    0.00213    0.01627
 51 Cu    0.01322    0.02872   -0.01633
 52 Cu   -0.00128    0.00891    0.00220
 53 Cu    0.00918   -0.01110   -0.00732
 54 Cl   -0.02044    0.00351    0.02612
 55 Cl   -0.01078   -0.01305    0.01597
 56 Cl   -0.01427   -0.02046   -0.00641
 57 Cl    0.00478   -0.00745    0.01373
 58 Cl    0.00865    0.00053    0.00447
 59 Cl   -0.04618    0.01024   -0.00496
 60 Cl    0.00686   -0.01454    0.04808
 61 Cl    0.08429    0.01745    0.00246
 62 Cl    0.01992   -0.02157   -0.01040
 63 Cl   -0.03331   -0.01329    0.03583
 64 Cl    0.01505   -0.02180   -0.00560
 65 Cl   -0.08024   -0.01903    0.01859
 66 Cl   -0.01113   -0.01130   -0.01521
 67 Cl   -0.00036    0.02138   -0.00190

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.943103    1.815546   10.049649    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.578706    0.521740   11.867472    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.237240    0.518996   11.827613    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.901294    1.826855   13.680373    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.591465    0.522114   15.544614    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.198287    0.530414   15.540259    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.879787    1.845144   17.416364    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.592788    0.528111   19.343637    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.275656    0.576898   19.203571    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.583702    3.139670   11.838326    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.584350    3.132440   15.539140    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.576254    3.147903   19.321389    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.162431    1.840424    9.959380    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.791539    0.534202   11.801837    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.124177    1.825859   13.693262    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.830055    0.518770   15.546545    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.140668    1.816786   17.410363    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.829734    0.570047   19.231858    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.558274    1.843873    9.889074    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.526582    4.489906    9.997522    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.236600    3.121054   11.860945    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.852387    3.134473   11.825873    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.527007    1.832316   13.715609    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.518362    4.446254   13.693245    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190692    3.141825   15.545016    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.827414    3.139398   15.547306    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.512025    1.834902   17.406683    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.484572    4.461514   17.364726    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.183462    3.102712   19.234369    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.741086    3.096624   19.214691    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.965219    4.484189   10.012700    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.881172    7.014833   10.003930    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.568933    5.769560   11.827043    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.195371    5.749296   11.823896    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.890793    4.447289   13.686247    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885047    7.069754   13.689085    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.595165    5.760305   15.540069    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188263    5.757167   15.521500    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.862023    4.462099   17.422952    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.927170    7.054168   17.436475    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.585007    5.759743   19.314785    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.185602    5.752687   19.334013    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.127486    4.451031    9.943787    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.105545    7.073358    9.868230    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.827633    5.749762   11.821244    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.132643    4.454078   13.699813    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.123826    7.066741   13.688887    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.820487    5.757803   15.552753    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.146402    4.444691   17.404467    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.146330    7.060564   17.366378    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809647    5.760350   19.161146    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.436642    7.012906   10.029252    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.516408    7.055413   13.693837    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.485428    7.069027   17.398916    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.117322    4.290108   21.155533    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.439858    3.311493    8.076479    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.058584    5.538245    5.741355    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.649488    1.864528   21.238413    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.977018    7.157237   20.879371    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.643330    0.430665    8.170019    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.951059    5.689264    8.006710    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.382136    2.306890   23.733994    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.848562    7.212508   21.127059    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.589010    0.394376    8.279148    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.873079    6.233852    5.209301    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.680188    1.237273   23.790608    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.726197    4.384419   20.862322    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.907574    3.194326    8.398733    ( 0.0000,  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 00:30:48 -4598.267460  -3.66
iter:   2 00:31:47 -4598.263434  -4.76  -3.30
iter:   3 00:32:47 -4598.261810c -5.44  -3.46
iter:   4 00:33:59 -4598.260527c -5.63  -3.49
iter:   5 00:34:58 -4598.260456c -5.36  -3.68
iter:   6 00:35:57 -4598.260238c -5.67  -3.88
iter:   7 00:36:54 -4598.260224c -6.68  -4.11c
iter:   8 00:37:51 -4598.260159c -6.12  -4.20c
iter:   9 00:38:48 -4598.260142c -6.84  -4.47c
iter:  10 00:39:46 -4598.260134c -7.82c -4.58c

Converged after 10 iterations.

Dipole moment: (-19.415802, -40.977006, -0.007058) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +518.302131
Potential:     -546.503023
External:        +0.000000
XC:            -4569.056386
Entropy (-ST):   -0.571853
Local:           -0.716930
--------------------------
Free energy:   -4598.546061
Extrapolated:  -4598.260134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38083    1.89109
  0   345     -0.26850    1.69912
  0   346     -0.23669    1.60850
  0   347     -0.04412    0.74912

  1   344     -0.34855    1.85267
  1   345     -0.22417    1.56756
  1   346     -0.11106    1.07824
  1   347      0.00763    0.52612


Fermi level: -0.09538

No gap

Forces in eV/Ang:
  0 Cu    0.00496    0.00016   -0.00868
  1 Cu    0.00751    0.00202   -0.01353
  2 Cu    0.00088   -0.00165    0.00408
  3 Cu   -0.00323    0.00246    0.00147
  4 Cu    0.00511   -0.00547    0.00091
  5 Cu   -0.00056   -0.00098    0.00557
  6 Cu   -0.00812    0.00132   -0.00341
  7 Cu    0.00110   -0.01864    0.01557
  8 Cu    0.00006   -0.01620    0.00238
  9 Cu   -0.00274   -0.00828    0.00760
 10 Cu   -0.00216    0.01324   -0.00427
 11 Cu    0.00307    0.00643    0.00574
 12 Cu   -0.00978    0.01149    0.01481
 13 Cu   -0.00540    0.00231   -0.01099
 14 Cu    0.00589   -0.01019    0.00087
 15 Cu   -0.00519   -0.00045   -0.01169
 16 Cu    0.00215    0.00477   -0.00137
 17 Cu   -0.00043    0.00087   -0.01381
 18 Cu   -0.00364   -0.00063    0.01578
 19 Cu   -0.01277    0.00339    0.02073
 20 Cu   -0.00910    0.00950   -0.00664
 21 Cu   -0.00006    0.00055   -0.00845
 22 Cu    0.00032    0.00811   -0.00867
 23 Cu    0.00661    0.00543    0.00028
 24 Cu    0.00795   -0.00226   -0.01440
 25 Cu   -0.00347   -0.00012    0.00046
 26 Cu    0.00285    0.00415   -0.00846
 27 Cu    0.00734   -0.00812    0.01297
 28 Cu    0.02225    0.00295    0.00132
 29 Cu    0.00109    0.01373    0.00204
 30 Cu    0.00886   -0.00282    0.01012
 31 Cu    0.01218    0.00660    0.01870
 32 Cu    0.00076    0.00536   -0.00108
 33 Cu   -0.00464    0.01021    0.01693
 34 Cu    0.00204   -0.00686    0.00402
 35 Cu    0.00591   -0.00327    0.00748
 36 Cu   -0.00200    0.01011   -0.00688
 37 Cu    0.00180   -0.01396    0.01022
 38 Cu    0.00201   -0.00567    0.00713
 39 Cu   -0.00705    0.00950   -0.00053
 40 Cu   -0.00148    0.00152   -0.00732
 41 Cu    0.00971   -0.00388   -0.00602
 42 Cu    0.00995   -0.01826   -0.00367
 43 Cu    0.00316    0.02078    0.00365
 44 Cu    0.01214   -0.00483   -0.00760
 45 Cu   -0.00240   -0.00268   -0.01354
 46 Cu   -0.00315    0.00588    0.00047
 47 Cu   -0.00285    0.00279    0.00712
 48 Cu    0.00061    0.00689   -0.02218
 49 Cu   -0.00136    0.00865    0.01264
 50 Cu   -0.00314    0.00265    0.01127
 51 Cu   -0.00049    0.00467    0.00403
 52 Cu    0.00402    0.00426   -0.00495
 53 Cu    0.00523   -0.00338   -0.01023
 54 Cl   -0.00678   -0.01318   -0.05077
 55 Cl   -0.01289   -0.00345   -0.00724
 56 Cl    0.00563   -0.01033   -0.01949
 57 Cl   -0.00323   -0.00141   -0.01504
 58 Cl    0.01209   -0.00706   -0.00760
 59 Cl   -0.02784   -0.00785    0.02617
 60 Cl   -0.02118    0.01684   -0.05287
 61 Cl    0.05209   -0.00621    0.01537
 62 Cl    0.00821    0.00109   -0.01647
 63 Cl   -0.03035   -0.01117   -0.01743
 64 Cl    0.00458   -0.02679   -0.01147
 65 Cl   -0.03812    0.00351    0.03189
 66 Cl   -0.00113   -0.00348   -0.01419
 67 Cl    0.01046   -0.01033    0.01068

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.941717    1.816181   10.020799    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.574224    0.524409   11.865931    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.223442    0.523425   11.822836    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.897998    1.827830   13.687042    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.595548    0.527431   15.545538    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.209940    0.524533   15.541352    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.890047    1.837340   17.409362    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.610328    0.523472   19.346961    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.285880    0.568099   19.195707    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.590364    3.131856   11.837817    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.583682    3.138809   15.542908    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.563539    3.137906   19.319336    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.162558    1.843656    9.956653    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.786255    0.529786   11.803371    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.122832    1.831431   13.694398    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.836843    0.518912   15.548129    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.144483    1.823013   17.407925    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.842492    0.580079   19.234972    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.551491    1.843716    9.892622    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.541629    4.490278    9.991744    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.241235    3.114982   11.859197    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.860162    3.134195   11.823286    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.527594    1.829563   13.713362    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.516216    4.446996   13.692978    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192758    3.138367   15.547182    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.823512    3.144537   15.546714    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.519471    1.832326   17.410186    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.478788    4.463964   17.364026    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.170945    3.091702   19.234654    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.729931    3.110252   19.206217    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.971929    4.483443   10.027610    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.871557    7.010413   10.008077    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.568481    5.762816   11.832237    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.199312    5.749146   11.822160    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.898138    4.444897   13.684714    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886601    7.071675   13.687041    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.600999    5.757782   15.539249    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188868    5.763006   15.522721    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.857225    4.458541   17.423483    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.937546    7.061234   17.441750    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.585768    5.755396   19.311571    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.185747    5.747901   19.328989    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.137756    4.459186    9.934416    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.098227    7.077346    9.865480    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.824931    5.753375   11.824518    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.136077    4.453135   13.699441    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.125551    7.067671   13.686760    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.825302    5.757763   15.547407    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.137463    4.449794   17.409841    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.156952    7.052633   17.369312    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809167    5.761930   19.185910    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.432503    7.019277   10.021778    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.513822    7.060272   13.695723    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.497713    7.060688   17.399486    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.119966    4.294353   21.152135    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.412551    3.302282    8.079010    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.056546    5.529944    5.666872    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.658864    1.860188   21.241603    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.997199    7.173192   20.893754    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.616053    0.439309    8.179944    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.926244    5.697817    8.005604    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.401497    2.288853   23.799325    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.847947    7.198707   21.120403    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.535675    0.381753    8.250318    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.874799    6.220111    5.132083    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.673582    1.255109   23.877042    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.720398    4.360896   20.870949    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.915603    3.235229    8.387654    ( 0.0000,  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 00:41:17 -4598.357645  -2.45
iter:   2 00:42:17 -4598.387549  -3.41  -2.71
iter:   3 00:43:16 -4598.272475c -4.16  -2.70
iter:   4 00:44:13 -4598.264052c -3.98  -3.03
iter:   5 00:45:11 -4598.262632c -4.78  -3.30
iter:   6 00:46:08 -4598.259833c -4.64  -3.39
iter:   7 00:47:06 -4598.260559c -5.03  -3.53
iter:   8 00:48:05 -4598.258983c -5.24  -3.69
iter:   9 00:49:04 -4598.258898c -6.26  -3.93
iter:  10 00:50:02 -4598.258903c -6.19  -3.99
iter:  11 00:51:01 -4598.258861c -5.94  -3.97
iter:  12 00:52:04 -4598.258750c -6.47  -4.25c
iter:  13 00:53:05 -4598.258746c -7.04  -4.49c
iter:  14 00:54:06 -4598.258744c -7.83c -4.54c

Converged after 14 iterations.

Dipole moment: (-19.943166, -40.948110, -0.011120) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +517.087456
Potential:     -545.616075
External:        +0.000000
XC:            -4568.728045
Entropy (-ST):   -0.572062
Local:           -0.716048
--------------------------
Free energy:   -4598.544775
Extrapolated:  -4598.258744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38317    1.89171
  0   345     -0.27026    1.69918
  0   346     -0.23852    1.60879
  0   347     -0.04510    0.74560

  1   344     -0.34719    1.84837
  1   345     -0.22784    1.57408
  1   346     -0.11692    1.09863
  1   347      0.00963    0.51175


Fermi level: -0.09713

No gap

Forces in eV/Ang:
  0 Cu    0.00099    0.01244    0.01607
  1 Cu    0.01937    0.00287   -0.03492
  2 Cu    0.02630   -0.01392   -0.00014
  3 Cu    0.01629    0.00109   -0.00533
  4 Cu    0.01087   -0.02195    0.00704
  5 Cu   -0.02300    0.01109    0.00510
  6 Cu   -0.04122    0.01148    0.01685
  7 Cu   -0.00315   -0.01820    0.00322
  8 Cu    0.00250   -0.01246    0.01850
  9 Cu   -0.00671    0.01085   -0.01674
 10 Cu   -0.00587   -0.00259   -0.01153
 11 Cu    0.01332    0.02149    0.00470
 12 Cu   -0.00749    0.02069    0.02787
 13 Cu   -0.01375    0.01961   -0.02074
 14 Cu    0.01082   -0.03303    0.00640
 15 Cu   -0.01064   -0.00236   -0.01503
 16 Cu    0.00729   -0.00376    0.00748
 17 Cu    0.00627   -0.01643    0.00005
 18 Cu    0.01682   -0.00680    0.02077
 19 Cu   -0.03056    0.02227    0.03312
 20 Cu   -0.01970    0.01734   -0.02226
 21 Cu   -0.01026    0.01672   -0.00520
 22 Cu   -0.00214    0.01855   -0.00058
 23 Cu    0.02670    0.00111   -0.00242
 24 Cu    0.00234    0.01122   -0.02133
 25 Cu    0.01326   -0.01857    0.00504
 26 Cu   -0.00743    0.00934   -0.04410
 27 Cu    0.02220   -0.00698    0.02475
 28 Cu    0.03040    0.02547    0.01574
 29 Cu    0.00430   -0.02006    0.01768
 30 Cu    0.02251   -0.01538   -0.01621
 31 Cu    0.02612    0.02910    0.00603
 32 Cu    0.00068    0.01696   -0.01011
 33 Cu    0.00256    0.02523    0.03198
 34 Cu   -0.01731   -0.00208    0.01069
 35 Cu    0.00283   -0.00528    0.01426
 36 Cu   -0.01271    0.02980   -0.00550
 37 Cu    0.00586   -0.03545    0.00798
 38 Cu   -0.00120    0.00077    0.00189
 39 Cu   -0.01159   -0.01289   -0.02083
 40 Cu   -0.00140   -0.00228   -0.01394
 41 Cu    0.01444   -0.00368   -0.00515
 42 Cu    0.01123   -0.04884    0.03889
 43 Cu   -0.00488    0.02331    0.02070
 44 Cu    0.02431   -0.01080   -0.04078
 45 Cu   -0.00504    0.00221   -0.01468
 46 Cu   -0.01051    0.00022    0.00304
 47 Cu   -0.01116   -0.00037    0.01357
 48 Cu    0.01394    0.00132   -0.03619
 49 Cu   -0.01112    0.02472    0.01306
 50 Cu   -0.00159   -0.00562   -0.02312
 51 Cu   -0.01315   -0.03160    0.03387
 52 Cu    0.01846   -0.00721   -0.00953
 53 Cu   -0.00638    0.01616   -0.00640
 54 Cl    0.00111   -0.01735   -0.02911
 55 Cl    0.00169    0.00611   -0.01185
 56 Cl    0.03581    0.01588    0.00921
 57 Cl   -0.01128    0.00678   -0.00088
 58 Cl    0.04529   -0.04544   -0.00135
 59 Cl   -0.02045   -0.00527    0.01078
 60 Cl   -0.04495    0.01541   -0.03251
 61 Cl   -0.00166   -0.02518   -0.02066
 62 Cl    0.01557    0.02725    0.01049
 63 Cl   -0.07525    0.02596   -0.02980
 64 Cl   -0.02473   -0.02256    0.02636
 65 Cl    0.00827    0.02817   -0.00647
 66 Cl   -0.03317    0.03746   -0.00622
 67 Cl    0.01669   -0.08683    0.02775

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.942513    1.815816   10.037370    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.576799    0.522876   11.866816    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.231368    0.520881   11.825580    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.899891    1.827270   13.683211    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.593202    0.524377   15.545007    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.203247    0.527911   15.540724    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.884154    1.841823   17.413384    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.600253    0.526137   19.345052    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.280007    0.573153   19.200224    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.586537    3.136344   11.838109    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.584065    3.135151   15.540744    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.570842    3.143648   19.320515    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.162485    1.841800    9.958219    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.789290    0.532322   11.802490    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.123605    1.828231   13.693745    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.832944    0.518830   15.547219    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.142291    1.819436   17.409326    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.835164    0.574317   19.233183    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.555387    1.843806    9.890584    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.532986    4.490064    9.995063    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.238573    3.118470   11.860201    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.855696    3.134355   11.824772    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.527257    1.831144   13.714652    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.517449    4.446570   13.693131    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191572    3.140353   15.545938    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.825754    3.141585   15.547054    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.515194    1.833806   17.408174    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.482110    4.462557   17.364428    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.178135    3.098026   19.234490    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.736338    3.102424   19.211084    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.968075    4.483872   10.019045    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.877080    7.012952   10.005695    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.568740    5.766690   11.829253    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.197048    5.749232   11.823158    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.893919    4.446271   13.685595    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885709    7.070572   13.688215    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.597648    5.759231   15.539720    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188521    5.759652   15.522020    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.859981    4.460584   17.423178    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.931586    7.057175   17.438720    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.585331    5.757893   19.313417    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.185663    5.750650   19.331875    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.131857    4.454502    9.939799    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.102430    7.075055    9.867060    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.826483    5.751300   11.822637    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.134104    4.453676   13.699654    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.124560    7.067137   13.687982    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.822536    5.757786   15.550477    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.142598    4.446863   17.406755    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.150851    7.057189   17.367627    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809443    5.761022   19.171686    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.434881    7.015618   10.026071    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.515307    7.057481   13.694640    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.490656    7.065478   17.399159    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.118447    4.291915   21.154087    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.428236    3.307573    8.077556    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.057717    5.534712    5.709655    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.653479    1.862681   21.239770    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.985607    7.164027   20.885493    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.631721    0.434344    8.174243    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.940498    5.692904    8.006239    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.390376    2.299214   23.761799    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.848300    7.206634   21.124226    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.566311    0.389004    8.266878    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.873811    6.228003    5.176437    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.677377    1.244864   23.827395    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.723729    4.374408   20.865994    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.910991    3.211735    8.394018    ( 0.0000,  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 00:55:41 -4598.272057  -2.93
iter:   2 00:56:41 -4598.270100  -4.22  -3.16
iter:   3 00:57:42 -4598.267213c -5.00  -3.21
iter:   4 00:58:41 -4598.264661c -4.28  -3.25
iter:   5 00:59:42 -4598.262531c -5.49  -3.55
iter:   6 01:00:42 -4598.262228c -5.01  -3.67
iter:   7 01:01:41 -4598.261966c -6.04  -3.84
iter:   8 01:02:42 -4598.261834c -6.18  -4.02c
iter:   9 01:03:43 -4598.261802c -6.65  -4.18c
iter:  10 01:04:44 -4598.261777c -7.23  -4.24c
iter:  11 01:05:43 -4598.261769c -6.74  -4.30c
iter:  12 01:06:42 -4598.261758c -7.26  -4.45c
iter:  13 01:07:42 -4598.261744c -7.14  -4.62c
iter:  14 01:08:42 -4598.261745c -7.67c -4.79c

Converged after 14 iterations.

Dipole moment: (-19.646559, -40.971022, -0.010455) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +517.797742
Potential:     -546.138723
External:        +0.000000
XC:            -4568.919596
Entropy (-ST):   -0.571956
Local:           -0.715190
--------------------------
Free energy:   -4598.547723
Extrapolated:  -4598.261745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38234    1.89127
  0   345     -0.26983    1.69909
  0   346     -0.23809    1.60867
  0   347     -0.04514    0.74765

  1   344     -0.34863    1.85094
  1   345     -0.22629    1.57020
  1   346     -0.11406    1.08646
  1   347      0.00785    0.52007


Fermi level: -0.09673

No gap

Forces in eV/Ang:
  0 Cu    0.00342    0.00513    0.00305
  1 Cu    0.01249    0.00288   -0.02158
  2 Cu    0.01327   -0.00653    0.00329
  3 Cu    0.00475    0.00161    0.00079
  4 Cu    0.00688   -0.01299    0.00514
  5 Cu   -0.01037    0.00401    0.00667
  6 Cu   -0.02266    0.00581    0.00799
  7 Cu   -0.00156   -0.01791    0.00883
  8 Cu    0.00101   -0.01263    0.00799
  9 Cu   -0.00640    0.00083   -0.00264
 10 Cu   -0.00313    0.00643   -0.00584
 11 Cu    0.00882    0.01280    0.00319
 12 Cu   -0.00947    0.01450    0.01916
 13 Cu   -0.00881    0.01021   -0.01335
 14 Cu    0.00818   -0.02057    0.00293
 15 Cu   -0.00694   -0.00212   -0.01144
 16 Cu    0.00412    0.00125    0.00476
 17 Cu    0.00361   -0.00550   -0.00725
 18 Cu    0.00552   -0.00172    0.01662
 19 Cu   -0.02005    0.01109    0.02454
 20 Cu   -0.01288    0.01348   -0.01281
 21 Cu   -0.00454    0.00720   -0.00419
 22 Cu   -0.00007    0.01295   -0.00543
 23 Cu    0.01625    0.00372   -0.00065
 24 Cu    0.00441    0.00407   -0.01526
 25 Cu    0.00429   -0.00796    0.00348
 26 Cu   -0.00217    0.00639   -0.02383
 27 Cu    0.01279   -0.00752    0.02030
 28 Cu    0.02473    0.01047    0.00618
 29 Cu    0.00327   -0.00251    0.00736
 30 Cu    0.01321   -0.00884    0.00057
 31 Cu    0.01603    0.01735    0.01332
 32 Cu    0.00316    0.01034   -0.00558
 33 Cu   -0.00327    0.01663    0.02468
 34 Cu   -0.00660   -0.00468    0.00714
 35 Cu    0.00446   -0.00377    0.01066
 36 Cu   -0.00737    0.01935   -0.00304
 37 Cu    0.00333   -0.02373    0.01196
 38 Cu    0.00050   -0.00132    0.00517
 39 Cu   -0.00962   -0.00188   -0.00963
 40 Cu    0.00002   -0.00028   -0.01081
 41 Cu    0.00968   -0.00246   -0.00792
 42 Cu    0.01142   -0.02819    0.01317
 43 Cu    0.00110    0.01822    0.00778
 44 Cu    0.01704   -0.00735   -0.02137
 45 Cu   -0.00417   -0.00057   -0.01316
 46 Cu   -0.00637    0.00297    0.00329
 47 Cu   -0.00579    0.00151    0.00890
 48 Cu    0.00847    0.00381   -0.02740
 49 Cu   -0.00439    0.01635    0.01404
 50 Cu   -0.00165   -0.00180   -0.00536
 51 Cu   -0.00544   -0.01097    0.01747
 52 Cu    0.01035   -0.00140   -0.00639
 53 Cu   -0.00189    0.00597   -0.00776
 54 Cl   -0.00438   -0.00885   -0.02618
 55 Cl   -0.01158   -0.00056   -0.00479
 56 Cl    0.02698    0.00656   -0.01135
 57 Cl   -0.00356    0.00224   -0.00535
 58 Cl    0.03152   -0.02658   -0.00119
 59 Cl   -0.03183    0.00011    0.01660
 60 Cl   -0.03052    0.01088   -0.02322
 61 Cl    0.02647    0.00030    0.00106
 62 Cl    0.01313    0.00881   -0.00062
 63 Cl   -0.06471    0.00587   -0.01220
 64 Cl    0.00234   -0.01267   -0.00163
 65 Cl   -0.01226    0.00476    0.00688
 66 Cl   -0.02365    0.01639   -0.00833
 67 Cl    0.01646   -0.04685    0.01681

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.943062    1.817419   10.031714    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.575312    0.524580   11.864350    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.228638    0.521855   11.824430    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.900332    1.827682   13.683806    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.596274    0.524273   15.545019    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.206110    0.526728   15.541895    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.884201    1.840586   17.413184    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.610293    0.523381   19.348659    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.288099    0.569178   19.197289    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.589150    3.135013   11.837450    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.583721    3.136789   15.540942    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.562950    3.142791   19.323053    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.161263    1.843187    9.958007    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.785678    0.532937   11.801198    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.124648    1.827926   13.694181    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.835967    0.517846   15.547368    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.144604    1.820379   17.409715    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.844220    0.575660   19.231428    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.553853    1.843721    9.890611    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.538815    4.491168    9.994409    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.241284    3.117985   11.858014    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.858847    3.134729   11.823424    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.528555    1.831464   13.714481    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.519665    4.446782   13.693086    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191549    3.139846   15.544933    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.825237    3.141777   15.548367    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.516639    1.833485   17.405815    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.478457    4.462499   17.366027    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.171576    3.096170   19.235534    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.728216    3.105020   19.208388    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.974863    4.483359   10.023182    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.872112    7.014030   10.007615    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.569272    5.766297   11.829503    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.197438    5.751003   11.825679    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.895918    4.444897   13.684823    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886359    7.070719   13.687974    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.599248    5.759275   15.539155    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189041    5.758741   15.522728    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.856456    4.459585   17.425308    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.936603    7.057557   17.439897    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.585257    5.757637   19.313729    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.186324    5.749630   19.331466    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.139295    4.454619    9.935801    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.095760    7.077801    9.866435    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.828182    5.751497   11.821378    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.135140    4.453341   13.698593    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.124747    7.067410   13.688517    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.823529    5.757476   15.550777    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.139927    4.447376   17.405815    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.156173    7.055711   17.369054    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809078    5.760233   19.173083    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.430204    7.017884   10.026626    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.516281    7.058260   13.693695    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.495195    7.064337   17.398174    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.118241    4.292565   21.154125    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.420926    3.304231    8.078473    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.062571    5.529100    5.690739    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.656035    1.861258   21.243355    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.998596    7.166271   20.888674    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.616297    0.438584    8.177444    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.924293    5.697583    8.007326    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.399181    2.294336   23.774348    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.849188    7.204508   21.124697    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.532496    0.387948    8.256954    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.879772    6.221094    5.161884    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.676060    1.252184   23.848568    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.715433    4.368257   20.866243    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.913445    3.221590    8.393234    ( 0.0000,  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 01:10:25 -4598.270573  -3.37
iter:   2 01:11:25 -4598.270564  -4.54  -3.30
iter:   3 01:12:25 -4598.266800c -5.26  -3.31
iter:   4 01:13:25 -4598.265483c -5.25  -3.48
iter:   5 01:14:25 -4598.265203c -5.40  -3.68
iter:   6 01:15:34 -4598.265051c -5.46  -3.81
iter:   7 01:16:48 -4598.265024c -6.57  -4.02c
iter:   8 01:17:49 -4598.264877c -6.07  -4.12c
iter:   9 01:18:49 -4598.264860c -6.79  -4.39c
iter:  10 01:19:50 -4598.264844c -7.07  -4.47c
iter:  11 01:20:50 -4598.264845c -7.71c -4.65c

Converged after 11 iterations.

Dipole moment: (-19.952800, -40.871845, -0.014195) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +517.368382
Potential:     -545.813250
External:        +0.000000
XC:            -4568.817615
Entropy (-ST):   -0.571910
Local:           -0.716407
--------------------------
Free energy:   -4598.550800
Extrapolated:  -4598.264845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38379    1.89172
  0   345     -0.27123    1.70007
  0   346     -0.23974    1.61066
  0   347     -0.04563    0.74518

  1   344     -0.34836    1.84915
  1   345     -0.22800    1.57254
  1   346     -0.11631    1.09260
  1   347      0.00800    0.51560


Fermi level: -0.09774

No gap

Forces in eV/Ang:
  0 Cu    0.00484   -0.00044    0.00930
  1 Cu    0.01031    0.00262   -0.01015
  2 Cu    0.01365   -0.00763    0.00351
  3 Cu    0.00754   -0.00171   -0.00071
  4 Cu    0.00197   -0.01265    0.00494
  5 Cu   -0.01259    0.00848    0.00063
  6 Cu   -0.01703    0.00916    0.01230
  7 Cu   -0.00704   -0.00910    0.00677
  8 Cu   -0.00141    0.00414    0.01302
  9 Cu   -0.00816    0.00538   -0.00421
 10 Cu   -0.00191   -0.00063   -0.00639
 11 Cu    0.01491    0.00672    0.00431
 12 Cu   -0.00406    0.01415    0.02045
 13 Cu   -0.00075    0.00707   -0.00460
 14 Cu    0.00458   -0.01917    0.00336
 15 Cu   -0.00790    0.00278   -0.01026
 16 Cu    0.00295   -0.00135    0.00264
 17 Cu    0.00025   -0.01001    0.01050
 18 Cu    0.00981   -0.00175    0.01711
 19 Cu   -0.01729    0.01395    0.01910
 20 Cu   -0.01193    0.01267   -0.00291
 21 Cu   -0.00671    0.01172   -0.00011
 22 Cu   -0.00184    0.01122   -0.00211
 23 Cu    0.01187    0.00266   -0.00188
 24 Cu    0.00276    0.00490   -0.00792
 25 Cu    0.00752   -0.00884   -0.00377
 26 Cu   -0.00736    0.00552   -0.01568
 27 Cu    0.01357   -0.00797    0.00825
 28 Cu    0.02241    0.00127    0.00469
 29 Cu    0.01039   -0.01990    0.00876
 30 Cu    0.00723    0.00383   -0.01025
 31 Cu    0.01754    0.01246    0.00143
 32 Cu    0.00011    0.01003   -0.00453
 33 Cu    0.00518    0.01163    0.01479
 34 Cu   -0.00948    0.00053    0.01042
 35 Cu    0.00392   -0.00181    0.01064
 36 Cu   -0.00692    0.01723   -0.00280
 37 Cu    0.00309   -0.02034    0.00599
 38 Cu    0.00426   -0.00327   -0.00294
 39 Cu   -0.01088   -0.00282   -0.01303
 40 Cu    0.00225    0.00184   -0.00881
 41 Cu    0.00638   -0.00334   -0.00498
 42 Cu    0.00376   -0.02335    0.02329
 43 Cu    0.00516    0.01296    0.00841
 44 Cu    0.01393   -0.00703   -0.02339
 45 Cu   -0.00257    0.00111   -0.00740
 46 Cu   -0.00518    0.00259   -0.00021
 47 Cu   -0.00668    0.00055    0.00691
 48 Cu    0.01161    0.00217   -0.02000
 49 Cu   -0.00706    0.01666    0.00502
 50 Cu    0.00101    0.00100   -0.00789
 51 Cu    0.00013   -0.02271    0.01320
 52 Cu    0.00876   -0.00274   -0.00050
 53 Cu   -0.00663    0.00858   -0.00256
 54 Cl   -0.00547   -0.00867   -0.02566
 55 Cl   -0.00495    0.01089   -0.00365
 56 Cl   -0.00387   -0.00924   -0.00736
 57 Cl   -0.00558    0.00468   -0.01417
 58 Cl    0.02707   -0.01896    0.00363
 59 Cl   -0.02460   -0.01355    0.01786
 60 Cl   -0.01855    0.00945   -0.02435
 61 Cl   -0.01869   -0.03929    0.00732
 62 Cl    0.01301    0.01817   -0.01911
 63 Cl   -0.04240   -0.00842   -0.02124
 64 Cl   -0.01033   -0.02799   -0.00558
 65 Cl    0.02072    0.03630    0.02185
 66 Cl   -0.01069    0.01319    0.00303
 67 Cl    0.00228   -0.02396    0.00366

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.945259    1.823828   10.009090    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.569366    0.531394   11.854488    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.217718    0.525752   11.819832    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.902094    1.829329   13.686186    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.608559    0.523859   15.545065    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.217563    0.521994   15.546579    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.884389    1.835638   17.412383    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.650453    0.512358   19.363089    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.320468    0.553276   19.185547    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.599598    3.129687   11.834812    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582344    3.143341   15.541735    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.531379    3.139362   19.333205    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.156377    1.848735    9.957156    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.771229    0.535396   11.796029    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.128819    1.826709   13.695925    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.848061    0.513909   15.547965    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.153853    1.824150   17.411273    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.880443    0.581032   19.224406    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.547717    1.843383    9.890719    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.562132    4.495581    9.991794    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.252130    3.116045   11.849263    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.871447    3.136227   11.818033    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.533748    1.832744   13.713793    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.528528    4.447628   13.692906    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191459    3.137816   15.540913    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.823170    3.142545   15.553618    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.522418    1.832200   17.396376    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.463841    4.462270   17.372422    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.145341    3.088744   19.239707    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.695726    3.115406   19.197602    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.002014    4.481308   10.039726    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.852240    7.018341   10.015295    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.571399    5.764723   11.830503    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198998    5.758088   11.835766    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.903915    4.439402   13.681735    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888960    7.071308   13.687007    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.605652    5.759449   15.536892    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191121    5.755094   15.525563    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.842354    4.455590   17.433828    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.956671    7.059086   17.444603    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.584963    5.756612   19.314978    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.188966    5.745551   19.329832    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.169048    4.455088    9.919810    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.069080    7.088785    9.863937    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.834979    5.752286   11.816339    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.139283    4.452001   13.694349    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.125494    7.068500   13.690656    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.827503    5.756239   15.551973    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.129244    4.449425   17.402059    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.177462    7.049799   17.374764    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.807617    5.757075   19.178671    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.411498    7.026948   10.028845    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.520178    7.061376   13.689917    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.513349    7.059775   17.394236    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.117420    4.295167   21.154279    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.391686    3.290863    8.082139    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.081989    5.506653    5.615075    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.666260    1.855564   21.257695    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.050551    7.175247   20.901402    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.554601    0.455546    8.190249    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.859472    5.716297    8.011671    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.434403    2.274826   23.824543    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.852737    7.196005   21.126582    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.397239    0.383727    8.217261    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.903616    6.193454    5.103673    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.670796    1.281464   23.933261    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.682247    4.343653   20.867241    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.923263    3.261011    8.390098    ( 0.0000,  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 01:22:31 -4598.338137  -2.17
iter:   2 01:23:41 -4598.319287  -3.41  -2.73
iter:   3 01:24:47 -4598.294425c -4.12  -2.78
iter:   4 01:25:59 -4598.271274c -4.01  -2.88
iter:   5 01:27:05 -4598.268029c -4.20  -3.07
iter:   6 01:28:08 -4598.265009c -4.13  -3.21
iter:   7 01:29:12 -4598.263970c -5.39  -3.43
iter:   8 01:30:16 -4598.261262c -4.78  -3.53
iter:   9 01:31:22 -4598.261223c -5.67  -3.79
iter:  10 01:32:27 -4598.260975c -5.67  -3.87
iter:  11 01:33:56 -4598.260912c -6.25  -3.98
iter:  12 01:35:08 -4598.260821c -6.58  -4.12c
iter:  13 01:36:15 -4598.260792c -6.73  -4.23c
iter:  14 01:37:22 -4598.260795c -6.72  -4.33c
iter:  15 01:38:29 -4598.260782c -7.50c -4.48c

Converged after 15 iterations.

Dipole moment: (-20.905063, -40.455458, -0.028803) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +515.972110
Potential:     -544.792257
External:        +0.000000
XC:            -4568.441547
Entropy (-ST):   -0.571335
Local:           -0.713421
--------------------------
Free energy:   -4598.546450
Extrapolated:  -4598.260782

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.39059    1.89449
  0   345     -0.27686    1.70407
  0   346     -0.24590    1.61723
  0   347     -0.04822    0.73834

  1   344     -0.34690    1.84127
  1   345     -0.23549    1.58397
  1   346     -0.12702    1.12546
  1   347      0.00944    0.49485


Fermi level: -0.10180

No gap

Forces in eV/Ang:
  0 Cu    0.01456   -0.02390    0.03531
  1 Cu    0.00482    0.00121    0.03207
  2 Cu    0.01697   -0.00870    0.00030
  3 Cu    0.01950   -0.01418   -0.01031
  4 Cu   -0.01349   -0.01458    0.00217
  5 Cu   -0.01945    0.02148   -0.02150
  6 Cu    0.00298    0.01447    0.02881
  7 Cu   -0.02019    0.02130    0.00482
  8 Cu   -0.01506    0.06157    0.02859
  9 Cu   -0.01483    0.02823   -0.01203
 10 Cu    0.00208   -0.02774   -0.01412
 11 Cu    0.03189   -0.01361    0.01811
 12 Cu    0.01941    0.00930    0.01581
 13 Cu    0.02302    0.00066    0.02842
 14 Cu   -0.00387   -0.01266   -0.00309
 15 Cu   -0.01300    0.01866   -0.00123
 16 Cu   -0.00590   -0.00655   -0.01029
 17 Cu   -0.00984   -0.03297    0.07581
 18 Cu    0.02642   -0.00125    0.02304
 19 Cu   -0.00662    0.01624   -0.00521
 20 Cu   -0.00556    0.00469    0.03449
 21 Cu   -0.01429    0.02248    0.02015
 22 Cu   -0.01068    0.00533    0.00506
 23 Cu   -0.00397   -0.00134   -0.01249
 24 Cu   -0.00189    0.00886    0.01821
 25 Cu    0.02052   -0.01007   -0.02938
 26 Cu   -0.02368   -0.00115    0.00739
 27 Cu    0.01850   -0.00357   -0.03304
 28 Cu    0.01422   -0.02332    0.00543
 29 Cu    0.04368   -0.08153    0.01364
 30 Cu   -0.01896    0.03521   -0.04370
 31 Cu    0.02546    0.01212   -0.03745
 32 Cu   -0.00397    0.00501    0.00831
 33 Cu    0.03378   -0.00379   -0.01069
 34 Cu   -0.02082    0.01872    0.01456
 35 Cu    0.00371    0.00478    0.00507
 36 Cu   -0.01093    0.01072    0.00056
 37 Cu    0.00684   -0.00895   -0.01608
 38 Cu    0.01527   -0.00197   -0.03167
 39 Cu   -0.01143   -0.01227   -0.02710
 40 Cu    0.00857    0.00852    0.00238
 41 Cu   -0.00066   -0.00676    0.00615
 42 Cu   -0.02125   -0.00188    0.05544
 43 Cu    0.02343   -0.00850    0.02092
 44 Cu    0.00245    0.00488   -0.02780
 45 Cu    0.00606    0.00628    0.01394
 46 Cu   -0.00105    0.00016   -0.01677
 47 Cu   -0.00750   -0.00225    0.00010
 48 Cu    0.02200   -0.00405    0.01311
 49 Cu   -0.01562    0.01615   -0.03264
 50 Cu    0.00873    0.00778   -0.02791
 51 Cu    0.02811   -0.05203    0.00022
 52 Cu    0.00435   -0.00820    0.01765
 53 Cu   -0.02478    0.01514    0.02486
 54 Cl    0.00162    0.01239   -0.03387
 55 Cl   -0.01714    0.01846   -0.00075
 56 Cl   -0.03257    0.00991    0.04801
 57 Cl   -0.00938    0.00720   -0.06434
 58 Cl   -0.01695    0.02830    0.01085
 59 Cl   -0.02678   -0.02267    0.02735
 60 Cl   -0.02263   -0.00909    0.00549
 61 Cl   -0.17120   -0.11432   -0.03238
 62 Cl    0.01044    0.02077   -0.06384
 63 Cl   -0.05250   -0.06150   -0.07016
 64 Cl    0.02005    0.00469    0.02069
 65 Cl    0.16253    0.10950   -0.04202
 66 Cl    0.04846   -0.01369    0.03340
 67 Cl   -0.06133    0.02720   -0.01686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.943869    1.819771   10.023411    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.573130    0.527081   11.860731    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.224630    0.523285   11.822743    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.900979    1.828286   13.684680    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.600782    0.524121   15.545036    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.210314    0.524991   15.543614    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.884270    1.838770   17.412890    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.625032    0.519335   19.353955    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.299979    0.563342   19.192979    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.592984    3.133058   11.836482    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.583215    3.139194   15.541233    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.551362    3.141532   19.326779    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.159470    1.845223    9.957695    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.780375    0.533839   11.799301    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.126179    1.827480   13.694821    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.840406    0.516401   15.547587    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.147998    1.821763   17.410287    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.857514    0.577631   19.228851    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.551601    1.843597    9.890650    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.547373    4.492788    9.993449    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.245265    3.117273   11.854802    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.863471    3.135279   11.821445    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.530461    1.831934   13.714228    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.522918    4.447092   13.693020    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191516    3.139101   15.543457    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.824478    3.142059   15.550294    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.518760    1.833013   17.402351    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.473092    4.462415   17.368374    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.161947    3.093444   19.237065    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.716292    3.108832   19.204429    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.984828    4.482606   10.029254    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.864819    7.015612   10.010434    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.570053    5.765719   11.829870    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198011    5.753603   11.829381    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.898853    4.442880   13.683690    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887313    7.070935   13.687619    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.601598    5.759339   15.538324    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189804    5.757402   15.523768    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.851280    4.458119   17.428435    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.943968    7.058118   17.441624    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.585149    5.757261   19.314188    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.187294    5.748133   19.330867    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.150215    4.454791    9.929932    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.085968    7.081832    9.865518    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.830677    5.751786   11.819528    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.136660    4.452849   13.697035    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.125021    7.067810   13.689302    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.824988    5.757022   15.551216    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.136006    4.448128   17.404437    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.163986    7.053541   17.371150    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.808541    5.759074   19.175134    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.423339    7.021210   10.027440    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.517711    7.059404   13.692309    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501858    7.062663   17.396729    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.117940    4.293520   21.154182    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.410195    3.299325    8.079818    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.069698    5.520861    5.662969    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.659788    1.859168   21.248618    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.017665    7.169565   20.893345    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.593653    0.444810    8.182144    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.900502    5.704451    8.008920    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.412108    2.287175   23.792770    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.850490    7.201387   21.125389    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.482855    0.386399    8.242386    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.888523    6.210949    5.140520    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.674128    1.262930   23.879652    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.703253    4.359227   20.866609    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.917049    3.236058    8.392083    ( 0.0000,  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 01:40:06 -4598.295067  -2.57
iter:   2 01:41:08 -4598.279802  -3.87  -2.95
iter:   3 01:42:09 -4598.277619c -4.46  -3.05
iter:   4 01:43:15 -4598.280248c -4.35  -3.11
iter:   5 01:44:24 -4598.269089c -4.76  -3.13
iter:   6 01:45:32 -4598.267217c -4.67  -3.41
iter:   7 01:46:35 -4598.267381c -5.71  -3.60
iter:   8 01:47:47 -4598.266616c -5.44  -3.70
iter:   9 01:48:50 -4598.266469c -6.01  -3.96
iter:  10 01:49:52 -4598.266481c -6.50  -4.06c
iter:  11 01:50:58 -4598.266465c -6.00  -4.02c
iter:  12 01:52:01 -4598.266392c -6.88  -4.29c
iter:  13 01:53:04 -4598.266376c -6.39  -4.44c
iter:  14 01:54:07 -4598.266367c -7.63c -4.63c

Converged after 14 iterations.

Dipole moment: (-20.351355, -40.721729, -0.019363) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +516.904903
Potential:     -545.486040
External:        +0.000000
XC:            -4568.687978
Entropy (-ST):   -0.571762
Local:           -0.711371
--------------------------
Free energy:   -4598.552248
Extrapolated:  -4598.266367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38610    1.89263
  0   345     -0.27318    1.70145
  0   346     -0.24185    1.61285
  0   347     -0.04642    0.74229

  1   344     -0.34784    1.84642
  1   345     -0.23055    1.57636
  1   346     -0.11994    1.10355
  1   347      0.00846    0.50849


Fermi level: -0.09916

No gap

Forces in eV/Ang:
  0 Cu    0.00872   -0.00605    0.02223
  1 Cu    0.00739    0.00075    0.00661
  2 Cu    0.01640   -0.00881    0.00247
  3 Cu    0.01111   -0.00640   -0.00464
  4 Cu   -0.00370   -0.01336    0.00261
  5 Cu   -0.01534    0.01357   -0.00869
  6 Cu   -0.00994    0.01139    0.01981
  7 Cu   -0.01260    0.00327    0.00602
  8 Cu   -0.00492    0.02544    0.01775
  9 Cu   -0.01309    0.01563   -0.00740
 10 Cu    0.00047   -0.01124   -0.00912
 11 Cu    0.02244   -0.00211    0.00858
 12 Cu    0.00440    0.01251    0.01957
 13 Cu    0.00843    0.00431    0.00762
 14 Cu    0.00193   -0.01728   -0.00219
 15 Cu   -0.00843    0.00822   -0.00829
 16 Cu    0.00000   -0.00336   -0.00004
 17 Cu   -0.00215   -0.01920    0.03442
 18 Cu    0.01654   -0.00021    0.02059
 19 Cu   -0.01321    0.01571    0.01135
 20 Cu   -0.00835    0.01182    0.01010
 21 Cu   -0.00803    0.01651    0.00909
 22 Cu   -0.00457    0.00892   -0.00059
 23 Cu    0.00689    0.00110   -0.00932
 24 Cu    0.00024    0.00651    0.00156
 25 Cu    0.01198   -0.00949   -0.01426
 26 Cu   -0.01327    0.00370   -0.00531
 27 Cu    0.01438   -0.00803   -0.00540
 28 Cu    0.01887   -0.00770    0.00465
 29 Cu    0.02184   -0.04228    0.00975
 30 Cu   -0.00202    0.01660   -0.02101
 31 Cu    0.01868    0.01139   -0.01211
 32 Cu    0.00042    0.00754   -0.00072
 33 Cu    0.01418    0.00555    0.00447
 34 Cu   -0.01325    0.00718    0.00961
 35 Cu    0.00345    0.00159    0.00666
 36 Cu   -0.00762    0.01518   -0.00233
 37 Cu    0.00404   -0.01596   -0.00353
 38 Cu    0.00787   -0.00345   -0.01323
 39 Cu   -0.01105   -0.00626   -0.01737
 40 Cu    0.00436    0.00521   -0.00453
 41 Cu    0.00356   -0.00601   -0.00123
 42 Cu   -0.00424   -0.01448    0.03778
 43 Cu    0.01413    0.00341    0.01264
 44 Cu    0.01001   -0.00283   -0.02575
 45 Cu   -0.00026    0.00276   -0.00205
 46 Cu   -0.00309    0.00175   -0.00870
 47 Cu   -0.00678   -0.00032    0.00244
 48 Cu    0.01750   -0.00132   -0.00702
 49 Cu   -0.00902    0.01746   -0.00682
 50 Cu    0.00490    0.00304   -0.01527
 51 Cu    0.00837   -0.03701    0.01459
 52 Cu    0.00681   -0.00466    0.00503
 53 Cu   -0.01445    0.01172    0.00811
 54 Cl    0.00112   -0.00052   -0.02818
 55 Cl   -0.02039    0.00629   -0.00137
 56 Cl   -0.00375    0.00086    0.01135
 57 Cl   -0.00601    0.00226   -0.03726
 58 Cl    0.00849    0.00190    0.00784
 59 Cl   -0.03382   -0.02206    0.02112
 60 Cl   -0.01915    0.00717   -0.00902
 61 Cl   -0.07891   -0.06039    0.00288
 62 Cl    0.00816    0.01952   -0.03363
 63 Cl   -0.04684   -0.02897   -0.03960
 64 Cl    0.02028   -0.00897   -0.00866
 65 Cl    0.09345    0.06647   -0.00119
 66 Cl    0.01182    0.00406    0.01403
 67 Cl   -0.02410    0.00039   -0.00098

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.945847    1.819351   10.019549    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.574048    0.527886   11.858542    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.223564    0.523113   11.821788    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.901634    1.828052   13.685290    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.602274    0.522752   15.546103    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.210807    0.525469   15.544014    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.883661    1.838719   17.414505    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.629577    0.516554   19.356585    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.304074    0.563418   19.193907    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.593674    3.133007   11.835914    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582601    3.140207   15.540562    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.549238    3.140890   19.327891    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.158648    1.848078    9.960643    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.779491    0.534061   11.799387    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.127505    1.824934   13.694538    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.840420    0.516868   15.545996    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.148911    1.822973   17.410327    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.862637    0.577272   19.230200    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.552097    1.843235    9.895112    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.549227    4.494337    9.994479    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.244607    3.119045   11.853671    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.864336    3.137284   11.821476    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.530339    1.833528   13.712382    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.524609    4.447984   13.691855    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192453    3.138854   15.542904    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.824909    3.141405   15.549035    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.518648    1.833472   17.401322    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.473753    4.460718   17.370260    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.161500    3.090878   19.236975    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.714378    3.107040   19.204904    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.988318    4.484028   10.029385    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.864523    7.017629   10.011883    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.571046    5.765971   11.830064    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.199360    5.755684   11.831566    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.898978    4.442422   13.684957    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888857    7.070888   13.688818    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.601174    5.761718   15.537851    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190832    5.754590   15.525790    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.850418    4.456282   17.428014    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.945005    7.059188   17.440199    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.585734    5.756710   19.311500    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.188510    5.747604   19.327371    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.154794    4.453785    9.930192    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.084221    7.084775    9.866224    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.832809    5.751789   11.815630    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.137221    4.452652   13.695406    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.124394    7.068437   13.688398    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.824867    5.757068   15.551683    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.135492    4.448912   17.402266    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.165555    7.055311   17.372712    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809136    5.759188   19.176654    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.422442    7.019405   10.026646    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.518755    7.059834   13.692572    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.503964    7.062726   17.397077    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.116344    4.295646   21.151393    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.401327    3.295216    8.081597    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.073963    5.518337    5.659069    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.660817    1.858423   21.247822    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.024961    7.171404   20.896630    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.577199    0.447402    8.187612    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.889366    5.708088    8.010217    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.419748    2.279304   23.794446    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.852560    7.198358   21.121937    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.456639    0.382747    8.233257    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.896589    6.202279    5.138040    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.673744    1.273746   23.886261    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.699930    4.354934   20.867971    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.914196    3.242247    8.391594    ( 0.0000,  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 01:55:43 -4598.273590  -3.66
iter:   2 01:56:43 -4598.272552  -4.85  -3.37
iter:   3 01:57:44 -4598.272474c -5.49  -3.51
iter:   4 01:58:44 -4598.271054c -5.39  -3.49
iter:   5 01:59:44 -4598.270632c -5.50  -3.70
iter:   6 02:00:46 -4598.270679c -5.43  -3.86
iter:   7 02:01:50 -4598.270633c -6.67  -4.07c
iter:   8 02:02:53 -4598.270379c -5.96  -4.16c
iter:   9 02:03:57 -4598.270366c -6.80  -4.49c
iter:  10 02:05:01 -4598.270355c -7.57c -4.63c

Converged after 10 iterations.

Dipole moment: (-20.258738, -40.698025, -0.016920) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +516.887401
Potential:     -545.473039
External:        +0.000000
XC:            -4568.684664
Entropy (-ST):   -0.571200
Local:           -0.714453
--------------------------
Free energy:   -4598.555955
Extrapolated:  -4598.270355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38634    1.89268
  0   345     -0.27361    1.70205
  0   346     -0.24255    1.61445
  0   347     -0.04632    0.74093

  1   344     -0.34859    1.84722
  1   345     -0.23170    1.57957
  1   346     -0.12136    1.10966
  1   347      0.00951    0.50382


Fermi level: -0.09934

No gap

Forces in eV/Ang:
  0 Cu    0.00775   -0.00853    0.01064
  1 Cu    0.00620    0.00162    0.01662
  2 Cu    0.01269   -0.00349    0.00362
  3 Cu    0.00847   -0.00447   -0.00952
  4 Cu   -0.00684   -0.00648    0.00104
  5 Cu   -0.01356    0.01174   -0.01081
  6 Cu   -0.00866    0.00810    0.01108
  7 Cu   -0.01323    0.00246   -0.00606
  8 Cu   -0.00843    0.02244    0.01832
  9 Cu   -0.00151    0.01407   -0.00278
 10 Cu    0.00406   -0.01809   -0.00951
 11 Cu    0.02194    0.00690    0.00050
 12 Cu    0.01277    0.00179    0.00605
 13 Cu    0.01590    0.00164    0.01830
 14 Cu   -0.00003   -0.00615   -0.00240
 15 Cu   -0.00758    0.01082   -0.00167
 16 Cu   -0.00399   -0.00994   -0.00132
 17 Cu   -0.00864   -0.00641    0.01251
 18 Cu    0.01000    0.00906    0.00300
 19 Cu   -0.00908   -0.00569   -0.01170
 20 Cu   -0.01169    0.00452    0.01617
 21 Cu   -0.01037    0.00982    0.01668
 22 Cu   -0.00357    0.00382    0.00343
 23 Cu    0.00063    0.00263   -0.00455
 24 Cu   -0.00355    0.00522    0.00332
 25 Cu    0.01271   -0.00591   -0.01391
 26 Cu   -0.00572   -0.00350   -0.00175
 27 Cu    0.01586   -0.00120   -0.01514
 28 Cu    0.01276    0.00243    0.00815
 29 Cu    0.02825   -0.03764    0.00861
 30 Cu   -0.00840    0.01687   -0.02373
 31 Cu    0.01889    0.00522   -0.01286
 32 Cu    0.00681    0.00787    0.00268
 33 Cu    0.00753   -0.00114    0.00149
 34 Cu   -0.01092    0.01040    0.00504
 35 Cu    0.00128   -0.00168    0.00111
 36 Cu   -0.00506    0.00619   -0.00198
 37 Cu    0.00155   -0.00625   -0.01091
 38 Cu    0.00807    0.00187   -0.01440
 39 Cu   -0.00840   -0.00836   -0.01420
 40 Cu    0.00388   -0.00456   -0.00824
 41 Cu    0.00041   -0.00610    0.00085
 42 Cu   -0.01175    0.00269    0.01964
 43 Cu    0.01279   -0.00636    0.00076
 44 Cu    0.00735    0.00326   -0.00558
 45 Cu    0.00142    0.00711    0.00865
 46 Cu   -0.00005   -0.00157   -0.00571
 47 Cu   -0.00345    0.00016    0.00011
 48 Cu    0.01548   -0.00173    0.00663
 49 Cu   -0.01095    0.01058   -0.01675
 50 Cu    0.00717   -0.00129   -0.01278
 51 Cu    0.01554   -0.02046    0.00303
 52 Cu    0.00506   -0.00742    0.00494
 53 Cu   -0.01594    0.00932    0.01012
 54 Cl   -0.00064   -0.00038   -0.02754
 55 Cl   -0.00512    0.01381    0.03365
 56 Cl    0.01034    0.00064    0.00552
 57 Cl   -0.00387    0.00147   -0.00813
 58 Cl    0.00878   -0.00304    0.01011
 59 Cl   -0.01445   -0.00703    0.02809
 60 Cl   -0.01045   -0.00392    0.01946
 61 Cl   -0.02600   -0.05226   -0.00673
 62 Cl    0.01467    0.00459    0.00349
 63 Cl   -0.02781   -0.02303   -0.02227
 64 Cl   -0.01559   -0.04346    0.00089
 65 Cl    0.02336    0.04471    0.00612
 66 Cl    0.01699    0.01121    0.00814
 67 Cl   -0.01847   -0.00129    0.00478

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.948100    1.818872   10.015150    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.575094    0.528803   11.856049    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.222349    0.522916   11.820700    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.902380    1.827786   13.685985    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.603973    0.521191   15.547320    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.211369    0.526014   15.544470    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.882967    1.838661   17.416345    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.634755    0.513385   19.359581    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.308740    0.563505   19.194964    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.594459    3.132948   11.835268    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581902    3.141362   15.539799    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.546819    3.140157   19.329158    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.157712    1.851331    9.964003    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.778484    0.534314   11.799485    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.129016    1.822034   13.694216    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.840435    0.517399   15.544183    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.149951    1.824351   17.410373    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.868472    0.576862   19.231736    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.552663    1.842822    9.900194    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.551340    4.496102    9.995653    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.243858    3.121063   11.852382    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.865322    3.139568   11.821512    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.530199    1.835344   13.710279    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.526535    4.449000   13.690529    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193519    3.138573   15.542273    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.825399    3.140661   15.547601    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.518521    1.833995   17.400151    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.474506    4.458784   17.372409    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.160991    3.087955   19.236873    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.712198    3.104998   19.205445    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.992293    4.485648   10.029535    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.864186    7.019927   10.013533    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.572178    5.766257   11.830285    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.200896    5.758055   11.834055    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.899119    4.441900   13.686400    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890615    7.070835   13.690185    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.600691    5.764428   15.537311    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192002    5.751387   15.528093    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.849437    4.454190   17.427535    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.946185    7.060407   17.438577    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.586399    5.756082   19.308438    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.189896    5.747001   19.323389    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.160011    4.452639    9.930489    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.082231    7.088128    9.867027    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.835238    5.751793   11.811188    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.137860    4.452428   13.693551    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.123680    7.069151   13.687369    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.824731    5.757120   15.552215    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.134907    4.449806   17.399794    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.167342    7.057327   17.374492    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809813    5.759319   19.178385    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.421420    7.017349   10.025742    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.519943    7.060324   13.692873    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.506362    7.062799   17.397474    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.114525    4.298068   21.148217    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.391226    3.290535    8.083624    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.078821    5.515461    5.654626    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.661990    1.857575   21.246915    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.033272    7.173498   20.900371    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.558455    0.450354    8.193840    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.876680    5.712231    8.011694    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.428451    2.270337   23.796355    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.854917    7.194908   21.118006    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.426775    0.378587    8.222859    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.905776    6.192403    5.135216    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.673306    1.286067   23.893789    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.696144    4.350045   20.869522    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.910945    3.249298    8.391037    ( 0.0000,  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 02:06:39 -4598.280337  -3.53
iter:   2 02:07:43 -4598.278466  -4.65  -3.25
iter:   3 02:08:46 -4598.276404c -5.31  -3.38
iter:   4 02:09:49 -4598.274430c -5.19  -3.43
iter:   5 02:10:53 -4598.274102c -5.37  -3.66
iter:   6 02:11:56 -4598.273987c -5.31  -3.80
iter:   7 02:12:56 -4598.273937c -6.51  -4.00
iter:   8 02:13:58 -4598.273722c -5.92  -4.09c
iter:   9 02:15:08 -4598.273677c -6.72  -4.45c
iter:  10 02:16:11 -4598.273664c -7.14  -4.60c
iter:  11 02:17:14 -4598.273667c -7.36  -4.67c
iter:  12 02:18:17 -4598.273661c -7.95c -4.67c

Converged after 12 iterations.

Dipole moment: (-20.145989, -40.666940, -0.012020) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +516.853919
Potential:     -545.450023
External:        +0.000000
XC:            -4568.678198
Entropy (-ST):   -0.570530
Local:           -0.714095
--------------------------
Free energy:   -4598.558926
Extrapolated:  -4598.273661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38689    1.89273
  0   345     -0.27443    1.70284
  0   346     -0.24353    1.61593
  0   347     -0.04659    0.73984

  1   344     -0.34968    1.84804
  1   345     -0.23335    1.58335
  1   346     -0.12332    1.11681
  1   347      0.01047    0.49830


Fermi level: -0.09985

No gap

Forces in eV/Ang:
  0 Cu    0.00486   -0.00931    0.00087
  1 Cu    0.00627    0.00110    0.02652
  2 Cu    0.01188    0.00145    0.00464
  3 Cu    0.00648   -0.00342   -0.01479
  4 Cu   -0.00976    0.00000   -0.00346
  5 Cu   -0.01028    0.00999   -0.01453
  6 Cu   -0.00453    0.00269    0.00299
  7 Cu   -0.01373    0.00544   -0.01590
  8 Cu   -0.01054    0.01729    0.01954
  9 Cu    0.00525    0.01432    0.00080
 10 Cu    0.00818   -0.02547   -0.01020
 11 Cu    0.02265    0.01116   -0.00609
 12 Cu    0.02154   -0.01048   -0.00640
 13 Cu    0.02032    0.00170    0.02769
 14 Cu   -0.00329    0.00763   -0.00658
 15 Cu   -0.00734    0.01388    0.00346
 16 Cu   -0.00898   -0.01491   -0.00279
 17 Cu   -0.01687    0.00424   -0.00483
 18 Cu    0.00799    0.02016   -0.00655
 19 Cu   -0.00484   -0.02509   -0.03394
 20 Cu   -0.00967   -0.00544    0.02011
 21 Cu   -0.01167    0.00292    0.02543
 22 Cu   -0.00253   -0.00240    0.00563
 23 Cu   -0.00514    0.00266   -0.00274
 24 Cu   -0.00544    0.00297    0.00547
 25 Cu    0.01122   -0.00110   -0.01448
 26 Cu    0.00137   -0.01005    0.00278
 27 Cu    0.01706    0.00529   -0.02405
 28 Cu    0.00688    0.01504    0.01303
 29 Cu    0.03357   -0.03110    0.00787
 30 Cu   -0.01105    0.01553   -0.02681
 31 Cu    0.02085    0.00198   -0.01600
 32 Cu    0.01082    0.00696    0.00727
 33 Cu    0.00385   -0.00844   -0.00601
 34 Cu   -0.00728    0.01312   -0.00099
 35 Cu   -0.00148   -0.00311   -0.00487
 36 Cu   -0.00287   -0.00364   -0.00047
 37 Cu   -0.00015    0.00526   -0.01879
 38 Cu    0.00938    0.00710   -0.01706
 39 Cu   -0.00458   -0.01269   -0.01089
 40 Cu    0.00150   -0.00911   -0.01120
 41 Cu   -0.00120   -0.00927    0.00190
 42 Cu   -0.02319    0.02204    0.00625
 43 Cu    0.01672   -0.01830   -0.00605
 44 Cu    0.00452    0.01093    0.01310
 45 Cu    0.00163    0.01049    0.01685
 46 Cu    0.00333   -0.00285   -0.00566
 47 Cu    0.00061    0.00090   -0.00180
 48 Cu    0.01354   -0.00218    0.02182
 49 Cu   -0.01397    0.00269   -0.02601
 50 Cu    0.00966   -0.00542   -0.01136
 51 Cu    0.02040   -0.00741   -0.00386
 52 Cu    0.00352   -0.00919    0.00431
 53 Cu   -0.01697    0.00567    0.01413
 54 Cl    0.00237   -0.00022   -0.02089
 55 Cl   -0.01120    0.02013    0.03799
 56 Cl    0.02405    0.01748    0.00938
 57 Cl   -0.00318   -0.00209   -0.00355
 58 Cl    0.01046   -0.00054    0.00443
 59 Cl   -0.01871   -0.00363    0.02397
 60 Cl   -0.01798   -0.01165    0.02773
 61 Cl   -0.00818   -0.02769   -0.01202
 62 Cl    0.01397    0.00517    0.02245
 63 Cl   -0.05497   -0.02044   -0.03056
 64 Cl   -0.03088   -0.03272    0.00821
 65 Cl    0.00471    0.02342   -0.00125
 66 Cl    0.01320    0.01493    0.00370
 67 Cl   -0.02160   -0.00644    0.00847

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.952742    1.816319   10.006701    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.579599    0.530095   11.854991    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.222125    0.522292   11.820649    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.904019    1.826780   13.685910    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.604884    0.518126   15.549382    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.210123    0.529074   15.543019    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.880147    1.838873   17.419578    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.638379    0.506510   19.362246    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.310819    0.565242   19.201206    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.595551    3.134990   11.835371    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581725    3.140860   15.536127    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.549709    3.140850   19.328980    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.158529    1.857842    9.973594    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.780392    0.534036   11.804977    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.131261    1.816806   13.692890    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.837475    0.521395   15.539801    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.150164    1.826004   17.409092    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.873611    0.576666   19.233020    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.553782    1.844461    9.914677    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.551072    4.495056    9.996622    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.237974    3.125769   11.853871    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.863949    3.145073   11.826248    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.528859    1.839448   13.705598    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.529229    4.452624   13.687716    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195819    3.137974   15.540608    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.827803    3.139305   15.541506    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.518371    1.833897   17.398339    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.481355    4.454773   17.373068    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.166573    3.085817   19.237460    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.718739    3.098576   19.208548    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.994803    4.490201   10.025957    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.870738    7.025000   10.017138    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.575982    5.767804   11.832058    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.204363    5.762109   11.838264    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.897788    4.443052   13.690133    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.894342    7.069582   13.693424    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.598524    5.770473   15.535771    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.194152    5.744923   15.531050    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.850693    4.450528   17.422412    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.944962    7.062731   17.431854    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.587573    5.752992   19.296137    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.193427    5.744732   19.311410    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.164742    4.452473    9.932682    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.084727    7.092707    9.868570    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.841308    5.753136   11.804102    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.138588    4.453848   13.692018    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.122421    7.070395   13.684629    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.824101    5.758087   15.552858    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.136766    4.452188   17.396137    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.166296    7.063427   17.374255    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.812768    5.759228   19.181732    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.425538    7.011283   10.024650    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.522836    7.060033   13.694847    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.507245    7.063846   17.399387    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.106013    4.305209   21.133592    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.372233    3.281573    8.094302    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.088656    5.514277    5.671571    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.662046    1.855884   21.242534    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.046240    7.174633   20.908952    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.516897    0.458023    8.213254    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.854238    5.718187    8.015265    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.448230    2.245792   23.775256    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.864798    7.185415   21.110196    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.368928    0.367603    8.197836    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.925308    6.163272    5.157512    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.668465    1.316902   23.883174    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.693552    4.345610   20.873686    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.902310    3.255984    8.390504    ( 0.0000,  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 02:19:53 -4598.325507  -2.86
iter:   2 02:20:57 -4598.308338  -3.95  -2.88
iter:   3 02:22:16 -4598.300135c -4.53  -3.02
iter:   4 02:23:23 -4598.286699c -4.51  -3.02
iter:   5 02:24:25 -4598.285434c -4.66  -3.31
iter:   6 02:25:27 -4598.285649c -4.51  -3.45
iter:   7 02:26:29 -4598.284852c -5.76  -3.65
iter:   8 02:27:30 -4598.283268c -5.18  -3.76
iter:   9 02:28:33 -4598.283191c -5.95  -4.09c
iter:  10 02:29:36 -4598.283145c -6.59  -4.22c
iter:  11 02:30:39 -4598.283168c -6.33  -4.26c
iter:  12 02:31:42 -4598.283125c -7.00  -4.39c
iter:  13 02:32:46 -4598.283111c -7.39  -4.55c
iter:  14 02:33:50 -4598.283101c -7.22  -4.61c
iter:  15 02:34:54 -4598.283100c -7.80c -4.72c

Converged after 15 iterations.

Dipole moment: (-19.737252, -40.684451, -0.007273) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +517.626589
Potential:     -546.063204
External:        +0.000000
XC:            -4568.852421
Entropy (-ST):   -0.568904
Local:           -0.709612
--------------------------
Free energy:   -4598.567552
Extrapolated:  -4598.283100

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38506    1.89240
  0   345     -0.27313    1.70336
  0   346     -0.24221    1.61649
  0   347     -0.04597    0.74395

  1   344     -0.34934    1.84966
  1   345     -0.23371    1.58943
  1   346     -0.12566    1.13574
  1   347      0.01491    0.48738


Fermi level: -0.09835

No gap

Forces in eV/Ang:
  0 Cu    0.00729   -0.02569   -0.02013
  1 Cu    0.00825   -0.00107    0.02709
  2 Cu    0.00797    0.01114   -0.00911
  3 Cu   -0.00405    0.00251   -0.01499
  4 Cu   -0.01075    0.01086   -0.01184
  5 Cu   -0.00551    0.00021   -0.00945
  6 Cu    0.01386   -0.00538   -0.00892
  7 Cu   -0.01551    0.01370   -0.02731
  8 Cu   -0.00423    0.00961    0.00441
  9 Cu    0.00986    0.01057    0.00275
 10 Cu    0.01209   -0.02639    0.00039
 11 Cu    0.01953    0.00783   -0.01728
 12 Cu    0.03218   -0.02371   -0.01657
 13 Cu    0.02479    0.00388    0.02189
 14 Cu   -0.00260    0.03273   -0.01287
 15 Cu    0.00012    0.00669    0.01179
 16 Cu   -0.01142   -0.01746   -0.00422
 17 Cu   -0.02937   -0.00279   -0.02023
 18 Cu    0.00582    0.01251   -0.01105
 19 Cu    0.00822   -0.01880   -0.02122
 20 Cu   -0.00336   -0.01965    0.00610
 21 Cu   -0.00242   -0.00961    0.02417
 22 Cu    0.00060   -0.01263    0.01241
 23 Cu   -0.01651   -0.00093    0.00472
 24 Cu   -0.00621   -0.00033    0.01100
 25 Cu    0.00511    0.01131   -0.00005
 26 Cu    0.00588   -0.00908    0.02117
 27 Cu    0.01422    0.01099   -0.02782
 28 Cu    0.00358    0.00072   -0.03021
 29 Cu    0.02212   -0.00774   -0.00500
 30 Cu   -0.01301    0.00964   -0.01755
 31 Cu    0.01933   -0.00714   -0.00740
 32 Cu    0.01750    0.00151    0.00219
 33 Cu   -0.00485   -0.02483   -0.02447
 34 Cu    0.00405    0.00946   -0.01074
 35 Cu   -0.00500    0.00072   -0.01265
 36 Cu    0.00458   -0.02377    0.00814
 37 Cu   -0.00207    0.02898   -0.02204
 38 Cu    0.01319    0.01041   -0.01988
 39 Cu    0.00087   -0.01792    0.00218
 40 Cu    0.00171    0.00615    0.00248
 41 Cu   -0.00602    0.00903   -0.01371
 42 Cu   -0.03489    0.04528   -0.01164
 43 Cu    0.01974   -0.02457   -0.01271
 44 Cu   -0.00866    0.01552    0.03629
 45 Cu    0.00437    0.01188    0.02318
 46 Cu    0.01141   -0.00338    0.00369
 47 Cu    0.00761    0.00275   -0.00216
 48 Cu    0.00805   -0.01032    0.03144
 49 Cu   -0.01889   -0.01267   -0.02590
 50 Cu    0.00764   -0.00589   -0.01309
 51 Cu    0.03764    0.03540   -0.03299
 52 Cu   -0.00377   -0.00688   -0.00208
 53 Cu   -0.00996   -0.00370    0.01290
 54 Cl    0.00923    0.00235    0.04516
 55 Cl   -0.02717    0.01811    0.00780
 56 Cl    0.00141    0.02231    0.00831
 57 Cl    0.00173   -0.01290    0.00887
 58 Cl    0.01316    0.00704   -0.00770
 59 Cl   -0.03076    0.00007    0.01335
 60 Cl   -0.02580   -0.02457    0.05352
 61 Cl    0.05019    0.01755   -0.00462
 62 Cl    0.00955    0.00979    0.02673
 63 Cl   -0.09613   -0.01692    0.00381
 64 Cl   -0.00684   -0.00745   -0.01771
 65 Cl   -0.04542   -0.01607    0.00945
 66 Cl    0.00263    0.01767   -0.00808
 67 Cl   -0.02814   -0.00640    0.02435

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.958297    1.813265    9.996592    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.584990    0.531641   11.853725    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.221857    0.521545   11.820588    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.905979    1.825576   13.685821    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.605975    0.514459   15.551851    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.208632    0.532735   15.541284    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.876773    1.839127   17.423447    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.642715    0.498283   19.365436    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.313307    0.567320   19.208675    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.596859    3.137433   11.835495    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581513    3.140258   15.531733    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.553166    3.141678   19.328768    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.159506    1.865632    9.985069    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.782677    0.533703   11.811548    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.133947    1.810551   13.691304    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.833933    0.526177   15.534556    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.150418    1.827981   17.407561    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.879760    0.576431   19.234556    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.555121    1.846422    9.932006    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.550752    4.493805    9.997782    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.230935    3.131401   11.855652    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.862306    3.151660   11.831915    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.527256    1.844360   13.699997    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.532451    4.456961   13.684351    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.198570    3.137256   15.538616    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.830680    3.137684   15.534213    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.518191    1.833779   17.396170    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.489551    4.449973   17.373856    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.173252    3.083260   19.238162    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.726565    3.090893   19.212260    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.997807    4.495648   10.021675    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.878577    7.031071   10.021452    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.580534    5.769654   11.834179    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.208511    5.766961   11.843301    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.896194    4.444430   13.694600    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.898801    7.068084   13.697300    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.595931    5.777705   15.533928    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.196724    5.737188   15.534587    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.852196    4.446147   17.416282    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.943499    7.065512   17.423810    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.588977    5.749294   19.281419    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.197652    5.742016   19.297076    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.170404    4.452273    9.935306    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.087713    7.098187    9.870417    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.848570    5.754744   11.795622    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.139459    4.455547   13.690184    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.120913    7.071882   13.681350    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.823347    5.759243   15.553627    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.138990    4.455039   17.391761    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.165044    7.070726   17.373972    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.816303    5.759120   19.185735    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.430465    7.004026   10.023344    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.526297    7.059684   13.697209    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.508302    7.065098   17.401675    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.095828    4.313754   21.116093    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.349508    3.270849    8.107077    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.100424    5.512861    5.691846    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.662114    1.853862   21.237292    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.061757    7.175991   20.919219    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.467171    0.467199    8.236484    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.827385    5.725313    8.019537    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.471895    2.216422   23.750010    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.876622    7.174057   21.100851    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.299712    0.354461    8.167896    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.948679    6.128417    5.184191    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.662673    1.353796   23.870473    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.690451    4.340303   20.878670    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.891978    3.263984    8.389866    ( 0.0000,  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 02:36:32 -4598.341003  -2.71
iter:   2 02:37:50 -4598.311069  -3.86  -2.83
iter:   3 02:39:12 -4598.314798c -4.39  -3.00
iter:   4 02:40:13 -4598.295583c -4.37  -2.93
iter:   5 02:41:15 -4598.290844c -4.51  -3.17
iter:   6 02:42:20 -4598.290560c -4.41  -3.37
iter:   7 02:43:24 -4598.290154c -5.62  -3.57
iter:   8 02:44:28 -4598.287829c -4.93  -3.67
iter:   9 02:45:31 -4598.287641c -5.90  -4.05c
iter:  10 02:46:33 -4598.287674c -6.27  -4.20c
iter:  11 02:47:37 -4598.287736c -6.65  -4.30c
iter:  12 02:48:39 -4598.287664c -7.24  -4.26c
iter:  13 02:49:42 -4598.287602c -6.52  -4.46c
iter:  14 02:50:45 -4598.287600c -7.40c -4.61c

Converged after 14 iterations.

Dipole moment: (-19.235755, -40.675580, -0.003083) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +518.360397
Potential:     -546.633104
External:        +0.000000
XC:            -4569.024307
Entropy (-ST):   -0.566857
Local:           -0.707157
--------------------------
Free energy:   -4598.571028
Extrapolated:  -4598.287600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38376    1.89233
  0   345     -0.27236    1.70454
  0   346     -0.24108    1.61683
  0   347     -0.04589    0.74938

  1   344     -0.34909    1.85103
  1   345     -0.23466    1.59653
  1   346     -0.12900    1.15812
  1   347      0.01980    0.47406


Fermi level: -0.09711

No gap

Forces in eV/Ang:
  0 Cu    0.00842   -0.05125   -0.05323
  1 Cu    0.00860   -0.00276    0.03103
  2 Cu    0.00302    0.02210   -0.01928
  3 Cu   -0.01615    0.00949   -0.01341
  4 Cu   -0.01243    0.02415   -0.02246
  5 Cu    0.00018   -0.01115   -0.00455
  6 Cu    0.03515   -0.01353   -0.02264
  7 Cu   -0.01861    0.02054   -0.04087
  8 Cu    0.00331    0.00473   -0.01104
  9 Cu    0.01617    0.00671    0.00839
 10 Cu    0.01673   -0.02857    0.01232
 11 Cu    0.01745    0.00767   -0.02983
 12 Cu    0.04101   -0.04012   -0.03258
 13 Cu    0.03339    0.00539    0.01824
 14 Cu   -0.00246    0.06156   -0.01734
 15 Cu    0.00876   -0.00212    0.02088
 16 Cu   -0.01448   -0.02149   -0.00634
 17 Cu   -0.04337   -0.00970   -0.03912
 18 Cu    0.00446    0.00535   -0.01880
 19 Cu    0.02561   -0.01572   -0.00895
 20 Cu    0.00465   -0.03326   -0.00772
 21 Cu    0.00671   -0.02414    0.02136
 22 Cu    0.00489   -0.02492    0.02206
 23 Cu   -0.02961   -0.00453    0.01474
 24 Cu   -0.00763   -0.00457    0.01758
 25 Cu   -0.00156    0.02535    0.01605
 26 Cu    0.01104   -0.00765    0.04251
 27 Cu    0.01032    0.01612   -0.03262
 28 Cu    0.00067   -0.01980   -0.08165
 29 Cu    0.00781    0.01705   -0.01767
 30 Cu   -0.01748    0.00741   -0.00885
 31 Cu    0.01729   -0.01760   -0.00314
 32 Cu    0.02682   -0.00322   -0.00484
 33 Cu   -0.01522   -0.04535   -0.04485
 34 Cu    0.01747    0.00597   -0.02088
 35 Cu   -0.00947    0.00501   -0.01963
 36 Cu    0.01352   -0.04634    0.01658
 37 Cu   -0.00519    0.05736   -0.02667
 38 Cu    0.01868    0.01312   -0.02246
 39 Cu    0.00572   -0.02323    0.01748
 40 Cu    0.00520    0.02186    0.02012
 41 Cu   -0.01363    0.03314   -0.03193
 42 Cu   -0.04982    0.07329   -0.03684
 43 Cu    0.02440   -0.03394   -0.02287
 44 Cu   -0.02418    0.01928    0.06686
 45 Cu    0.00705    0.01478    0.03303
 46 Cu    0.02085   -0.00414    0.01767
 47 Cu    0.01607    0.00537   -0.00472
 48 Cu    0.00181   -0.02092    0.04108
 49 Cu   -0.02341   -0.02909   -0.02778
 50 Cu    0.00473   -0.00730   -0.01255
 51 Cu    0.05954    0.09340   -0.08319
 52 Cu   -0.01214   -0.00455   -0.00730
 53 Cu   -0.00221   -0.01366    0.00897
 54 Cl    0.01545    0.00442    0.13217
 55 Cl   -0.02954    0.01632   -0.01849
 56 Cl   -0.02630    0.01950    0.02092
 57 Cl    0.01030   -0.02255    0.03645
 58 Cl    0.00925    0.01130   -0.01256
 59 Cl   -0.02078    0.01007    0.00935
 60 Cl   -0.01952   -0.04674    0.09342
 61 Cl    0.09270    0.02508   -0.01158
 62 Cl    0.00675    0.00363    0.03510
 63 Cl   -0.11585   -0.01134    0.08294
 64 Cl    0.01373   -0.01673   -0.03061
 65 Cl   -0.10373   -0.02845    0.01399
 66 Cl    0.00185    0.02077   -0.02050
 67 Cl   -0.03606    0.00069    0.03496

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.968532    1.810365    9.959555    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.590559    0.535773   11.847869    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.213933    0.523823   11.811944    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.910094    1.824377   13.685190    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.612798    0.511579   15.555585    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.213687    0.534195   15.539795    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.878249    1.835303   17.429664    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.675154    0.486776   19.372256    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.342329    0.568540   19.218626    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.609090    3.138780   11.830899    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581180    3.137454   15.528384    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.535735    3.138264   19.330688    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.165402    1.875409    9.994076    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.782552    0.533902   11.820319    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.139621    1.806248   13.687010    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.836122    0.531087   15.529859    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.152408    1.829767   17.407028    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.912969    0.572566   19.239164    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.559204    1.847252    9.952703    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.571732    4.492776    9.990420    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.229529    3.134250   11.850446    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.869465    3.160992   11.838689    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.526859    1.848222   13.692471    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.536792    4.462168   13.678854    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201308    3.134514   15.539041    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.832958    3.136985   15.525634    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.522158    1.831201   17.397410    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.493503    4.445180   17.376292    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.157652    3.077347   19.240477    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.714605    3.079700   19.217108    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.018852    4.507175   10.016100    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.874835    7.040721   10.023649    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.591506    5.769626   11.838371    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.217155    5.772331   11.842944    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.900431    4.444850   13.698122    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.906036    7.066788   13.699740    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.596521    5.782874   15.532676    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.201479    5.730986   15.538960    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.846455    4.438817   17.409327    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.955106    7.067136   17.417720    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.593523    5.742713   19.266597    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.202189    5.738884   19.278365    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.192717    4.460472    9.937785    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.075459    7.110265    9.876119    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.855052    5.760484   11.784356    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.144372    4.458519   13.687933    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.120464    7.073073   13.675687    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.825807    5.759290   15.553750    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.133352    4.456546   17.393093    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.174154    7.073416   17.374764    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.822332    5.757262   19.199633    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.427800    7.000289   10.007236    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.530486    7.059919   13.698992    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.521899    7.063718   17.408809    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.093861    4.332291   21.106086    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.286956    3.245707    8.118951    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.127187    5.504272    5.665193    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.671006    1.847105   21.238938    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.113068    7.191893   20.941634    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.367672    0.489303    8.268686    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.747253    5.748027    8.037898    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.527844    2.158065   23.758432    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.884115    7.150987   21.095304    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.114062    0.332788    8.096730    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.997347    6.062368    5.165965    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.651212    1.428287   23.918508    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.669121    4.314863   20.889509    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.870869    3.310318    8.386827    ( 0.0000,  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 02:52:32 -4598.376690  -2.10
iter:   2 02:53:40 -4598.364941  -3.31  -2.71
iter:   3 02:54:46 -4598.407294c -3.81  -2.78
iter:   4 02:55:50 -4598.323177c -3.58  -2.67
iter:   5 02:56:52 -4598.310670c -4.72  -3.02
iter:   6 02:57:54 -4598.321051c -3.82  -3.16
iter:   7 02:58:56 -4598.312100c -5.12  -3.39
iter:   8 02:59:57 -4598.305428c -4.49  -3.56
iter:   9 03:00:59 -4598.305312c -5.61  -3.80
iter:  10 03:01:59 -4598.305369c -5.74  -3.90
iter:  11 03:02:59 -4598.305315c -6.12  -3.97
iter:  12 03:04:00 -4598.305183c -6.52  -4.04c
iter:  13 03:05:00 -4598.305127c -6.37  -4.21c
iter:  14 03:06:01 -4598.305134c -7.35  -4.45c
iter:  15 03:07:01 -4598.305127c -7.67c -4.57c

Converged after 15 iterations.

Dipole moment: (-18.478636, -40.259430, -0.019755) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +516.810109
Potential:     -545.461737
External:        +0.000000
XC:            -4568.667319
Entropy (-ST):   -0.561998
Local:           -0.705181
--------------------------
Free energy:   -4598.586126
Extrapolated:  -4598.305127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.39054    1.89716
  0   345     -0.27748    1.71247
  0   346     -0.24252    1.61528
  0   347     -0.04680    0.74459

  1   344     -0.34749    1.84610
  1   345     -0.24401    1.61990
  1   346     -0.14460    1.22395
  1   347      0.02880    0.43563


Fermi level: -0.09904

No gap

Forces in eV/Ang:
  0 Cu    0.00448   -0.09489   -0.09699
  1 Cu    0.01169   -0.01070    0.02270
  2 Cu    0.00146    0.02749   -0.01123
  3 Cu   -0.02439    0.01780   -0.00851
  4 Cu   -0.01268    0.03213   -0.03674
  5 Cu    0.00097   -0.02114    0.00165
  6 Cu    0.04407   -0.02186   -0.04467
  7 Cu   -0.02739    0.03166   -0.03578
  8 Cu   -0.00086   -0.00255   -0.01742
  9 Cu    0.01221    0.00814    0.01506
 10 Cu    0.01652   -0.02280    0.02129
 11 Cu    0.02705    0.00414   -0.01814
 12 Cu    0.04712   -0.04980   -0.04264
 13 Cu    0.04655    0.00576    0.01059
 14 Cu   -0.00003    0.08226   -0.01223
 15 Cu    0.01493   -0.01608    0.02589
 16 Cu   -0.01465   -0.02460   -0.01414
 17 Cu   -0.06163   -0.02140   -0.04162
 18 Cu    0.00653    0.00790   -0.03134
 19 Cu    0.02559   -0.03132   -0.01781
 20 Cu    0.01663   -0.04125   -0.02197
 21 Cu    0.01213   -0.03604    0.00803
 22 Cu    0.00760   -0.03166    0.03680
 23 Cu   -0.03899   -0.01327    0.02851
 24 Cu   -0.00215   -0.00564    0.01748
 25 Cu   -0.00662    0.03407    0.03423
 26 Cu    0.01364   -0.00438    0.02934
 27 Cu    0.00703    0.01799   -0.03529
 28 Cu    0.00906    0.00932   -0.06948
 29 Cu   -0.00125    0.03507   -0.01908
 30 Cu   -0.02802   -0.00728   -0.00837
 31 Cu    0.03090   -0.01063   -0.01129
 32 Cu    0.02715   -0.00235   -0.01211
 33 Cu   -0.02276   -0.05245   -0.04877
 34 Cu    0.02673   -0.00276   -0.02963
 35 Cu   -0.01233    0.01289   -0.02481
 36 Cu    0.02038   -0.06372    0.01931
 37 Cu   -0.00310    0.07671   -0.03332
 38 Cu    0.02765    0.01283   -0.01841
 39 Cu   -0.00188   -0.02259    0.02586
 40 Cu    0.00786    0.03425    0.04323
 41 Cu   -0.01606    0.03231   -0.01618
 42 Cu   -0.07647    0.08670   -0.02635
 43 Cu    0.05723   -0.03432   -0.00411
 44 Cu   -0.03113    0.02097    0.09531
 45 Cu    0.01173    0.01710    0.03839
 46 Cu    0.02916   -0.00232    0.03586
 47 Cu    0.02014    0.00911   -0.00764
 48 Cu    0.00674   -0.03515    0.03517
 49 Cu   -0.02856   -0.03825   -0.02474
 50 Cu   -0.00615   -0.00270   -0.00040
 51 Cu    0.07919    0.15768   -0.14027
 52 Cu   -0.01726    0.00039   -0.01495
 53 Cu    0.00345   -0.01574   -0.00578
 54 Cl    0.02161   -0.00705    0.13006
 55 Cl   -0.04150    0.03811   -0.01496
 56 Cl    0.00151    0.03501    0.02140
 57 Cl    0.00994   -0.02194    0.02554
 58 Cl    0.00712    0.00435   -0.02775
 59 Cl   -0.01420    0.00398    0.02552
 60 Cl   -0.05461   -0.05844    0.12796
 61 Cl   -0.09094   -0.04951   -0.00869
 62 Cl    0.01243    0.00629    0.02844
 63 Cl   -0.14471    0.00219    0.19355
 64 Cl   -0.02014   -0.03225   -0.03604
 65 Cl    0.08449    0.05093   -0.01011
 66 Cl    0.00703    0.03185   -0.03491
 67 Cl   -0.03066   -0.03225    0.02995

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.978508    1.807539    9.923458    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.595986    0.539801   11.842162    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.206211    0.526043   11.803519    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.914104    1.823207   13.684574    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.619447    0.508772   15.559225    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.218613    0.535618   15.538344    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.879688    1.831576   17.435723    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.706768    0.475561   19.378903    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.370613    0.569729   19.228324    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.621011    3.140093   11.826419    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.580854    3.134721   15.525120    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.518748    3.134937   19.332559    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.171148    1.884938   10.002853    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.782430    0.534096   11.828867    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.145150    1.802054   13.682825    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.838256    0.535873   15.525281    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.154348    1.831508   17.406509    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.945335    0.568800   19.243655    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.563183    1.848061    9.972873    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.592180    4.491774    9.983245    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.228159    3.137027   11.845372    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.876443    3.170087   11.845292    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.526472    1.851985   13.685136    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.541023    4.467242   13.673497    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.203977    3.131841   15.539456    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.835179    3.136304   15.517273    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.526025    1.828689   17.398617    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497355    4.440509   17.378666    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.142447    3.071583   19.242733    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.702948    3.068791   19.221832    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.039363    4.518409   10.010666    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.871187    7.050126   10.025790    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.602200    5.769599   11.842456    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.225580    5.777565   11.842597    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.904560    4.445260   13.701555    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.913086    7.065525   13.702118    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.597097    5.787910   15.531456    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.206113    5.724942   15.543222    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.840859    4.431673   17.402548    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.966418    7.068720   17.411784    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.597954    5.736299   19.252151    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.206610    5.735830   19.260129    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.214464    4.468463    9.940200    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.063516    7.122037    9.881676    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.861369    5.766079   11.773375    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.149160    4.461415   13.685740    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.120026    7.074233   13.670167    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.828204    5.759337   15.553870    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.127857    4.458015   17.394391    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.183032    7.076038   17.375536    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.828208    5.755451   19.213177    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.425203    6.996647    9.991537    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.534568    7.060149   13.700729    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.535150    7.062373   17.415762    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.091944    4.350358   21.096334    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.225993    3.221204    8.130523    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.153271    5.495902    5.639216    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.679672    1.840520   21.240543    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.163076    7.207392   20.963480    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.270700    0.510845    8.300070    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.669156    5.770165    8.055793    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.582371    2.101190   23.766641    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.891418    7.128504   21.089897    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.933129    0.311667    8.027371    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.044779    5.997997    5.148202    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.640042    1.500886   23.965323    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.648332    4.290070   20.900073    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.850296    3.355476    8.383865    ( 0.0000,  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 03:08:35 -4598.385668  -2.13
iter:   2 03:09:34 -4598.374983  -3.32  -2.71
iter:   3 03:10:34 -4598.390592c -3.87  -2.76
iter:   4 03:11:35 -4598.320035c -3.48  -2.69
iter:   5 03:12:36 -4598.305679c -4.46  -3.06
iter:   6 03:13:36 -4598.317050c -3.91  -3.17
iter:   7 03:14:36 -4598.304523c -4.65  -3.38
iter:   8 03:15:35 -4598.301744c -4.66  -3.59
iter:   9 03:16:34 -4598.301894c -5.76  -3.79
iter:  10 03:17:32 -4598.301804c -5.95  -3.77
iter:  11 03:18:31 -4598.301453c -5.64  -3.80
iter:  12 03:19:30 -4598.301432c -6.46  -4.10c
iter:  13 03:20:29 -4598.301355c -6.75  -4.23c
iter:  14 03:21:30 -4598.301295c -6.62  -4.33c
iter:  15 03:22:36 -4598.301299c -7.56c -4.49c

Converged after 15 iterations.

Dipole moment: (-17.862193, -39.740389, -0.033170) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +514.843984
Potential:     -543.945498
External:        +0.000000
XC:            -4568.210152
Entropy (-ST):   -0.556685
Local:           -0.711291
--------------------------
Free energy:   -4598.579642
Extrapolated:  -4598.301299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.39976    1.90240
  0   345     -0.28488    1.72140
  0   346     -0.24574    1.61372
  0   347     -0.04968    0.74063

  1   344     -0.34674    1.83961
  1   345     -0.25454    1.64042
  1   346     -0.16055    1.28115
  1   347      0.03603    0.39946


Fermi level: -0.10277

No gap

Forces in eV/Ang:
  0 Cu   -0.02439   -0.14846   -0.15891
  1 Cu    0.01538   -0.01940    0.00980
  2 Cu   -0.00567    0.03342    0.00621
  3 Cu   -0.03207    0.02597   -0.00185
  4 Cu   -0.01202    0.04084   -0.04970
  5 Cu    0.00095   -0.03035    0.00965
  6 Cu    0.05036   -0.02978   -0.06959
  7 Cu   -0.03602    0.04510   -0.02852
  8 Cu   -0.00313   -0.00767   -0.02264
  9 Cu    0.00609    0.00943    0.02493
 10 Cu    0.01736   -0.01746    0.03190
 11 Cu    0.03783   -0.00222   -0.00640
 12 Cu    0.04987   -0.06713   -0.06409
 13 Cu    0.06280    0.00527    0.00329
 14 Cu    0.00324    0.10322   -0.00579
 15 Cu    0.02163   -0.02936    0.03334
 16 Cu   -0.01538   -0.02623   -0.02484
 17 Cu   -0.07812   -0.03307   -0.04024
 18 Cu    0.00501    0.01739   -0.04733
 19 Cu    0.02036   -0.05392   -0.04152
 20 Cu    0.03421   -0.04622   -0.03438
 21 Cu    0.01392   -0.05008   -0.00971
 22 Cu    0.00916   -0.03784    0.05111
 23 Cu   -0.04796   -0.02173    0.04420
 24 Cu    0.00227   -0.00617    0.01927
 25 Cu   -0.01231    0.04257    0.05366
 26 Cu    0.01451   -0.00059    0.01296
 27 Cu    0.00329    0.01931   -0.04013
 28 Cu    0.01733    0.03885   -0.05486
 29 Cu   -0.01118    0.04866   -0.02051
 30 Cu   -0.03665   -0.02002   -0.01660
 31 Cu    0.04610    0.00408   -0.03552
 32 Cu    0.02594    0.00053   -0.02286
 33 Cu   -0.02930   -0.05943   -0.05382
 34 Cu    0.03595   -0.01276   -0.03606
 35 Cu   -0.01376    0.02058   -0.02746
 36 Cu    0.02886   -0.08162    0.02479
 37 Cu   -0.00201    0.09402   -0.03618
 38 Cu    0.03741    0.01267   -0.01670
 39 Cu   -0.01043   -0.02231    0.03124
 40 Cu    0.01203    0.04818    0.06389
 41 Cu   -0.01989    0.03022   -0.00323
 42 Cu   -0.11505    0.11168   -0.01525
 43 Cu    0.08968   -0.03768    0.00808
 44 Cu   -0.03731    0.02350    0.12145
 45 Cu    0.01602    0.01841    0.04584
 46 Cu    0.03656   -0.00009    0.05486
 47 Cu    0.02318    0.01239   -0.00762
 48 Cu    0.01232   -0.04906    0.02717
 49 Cu   -0.03347   -0.04671   -0.02222
 50 Cu   -0.01681    0.00256    0.01314
 51 Cu    0.08299    0.24568   -0.25000
 52 Cu   -0.02345    0.00597   -0.02073
 53 Cu    0.00917   -0.01888   -0.02392
 54 Cl    0.02908   -0.02548    0.12846
 55 Cl   -0.05508    0.08047   -0.00880
 56 Cl    0.05726    0.06075    0.01367
 57 Cl    0.01135   -0.02228    0.01142
 58 Cl    0.00516   -0.00190   -0.03890
 59 Cl    0.01433   -0.01401    0.03999
 60 Cl   -0.10052   -0.07768    0.15942
 61 Cl   -0.42358   -0.13662    0.01740
 62 Cl    0.01758    0.01557    0.01883
 63 Cl   -0.14065    0.00234    0.37663
 64 Cl   -0.08260   -0.04416   -0.03360
 65 Cl    0.41223    0.13526   -0.05824
 66 Cl    0.00701    0.04416   -0.04642
 67 Cl   -0.01489   -0.08146    0.00573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.971529    1.809516    9.948711    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.592189    0.536983   11.846154    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.211613    0.524490   11.809413    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.911298    1.824025   13.685005    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.614795    0.510736   15.556679    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.215167    0.534622   15.539359    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.878681    1.834183   17.431484    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.684651    0.483407   19.374252    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.350826    0.568897   19.221539    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.612671    3.139175   11.829553    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581082    3.136633   15.527403    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.530632    3.137265   19.331250    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.167128    1.878272    9.996712    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.782515    0.533960   11.822887    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.141282    1.804988   13.685753    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.836763    0.532525   15.528484    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.152991    1.830290   17.406872    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.922692    0.571435   19.240513    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.560399    1.847495    9.958762    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.577875    4.492475    9.988264    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.229117    3.135085   11.848922    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.871561    3.163724   11.840673    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.526743    1.849352   13.690267    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.538063    4.463692   13.677245    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.202110    3.133711   15.539166    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.833625    3.136780   15.523122    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.523320    1.830446   17.397772    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.494660    4.443777   17.377005    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.153084    3.075615   19.241155    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.711103    3.076423   19.218527    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.025014    4.510550   10.014467    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.873739    7.043546   10.024292    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.594719    5.769618   11.839598    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.219686    5.773903   11.842840    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.901671    4.444973   13.699153    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.908154    7.066408   13.700454    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.596694    5.784387   15.532309    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.202871    5.729170   15.540240    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.844774    4.436671   17.407290    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.958504    7.067612   17.415937    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.594854    5.740787   19.262257    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.203517    5.737966   19.272887    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.199250    4.462872    9.938510    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.071871    7.113802    9.877788    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.856950    5.762165   11.781057    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.145810    4.459389   13.687274    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.120333    7.073421   13.674029    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.826527    5.759304   15.553786    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.131701    4.456987   17.393483    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.176821    7.074204   17.374996    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.824097    5.756718   19.203702    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.427020    6.999195   10.002520    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.531712    7.059988   13.699514    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.525879    7.063314   17.410898    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.093285    4.337719   21.103157    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.268643    3.238346    8.122427    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.135023    5.501758    5.657389    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.673609    1.845127   21.239420    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.128091    7.196549   20.948197    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.338540    0.495774    8.278114    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.723792    5.754678    8.043274    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.544224    2.140979   23.760898    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.886309    7.144233   21.093680    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.059708    0.326443    8.075894    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.011596    6.043031    5.160629    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.647856    1.450096   23.932571    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.662876    4.307415   20.892683    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.864689    3.323884    8.385937    ( 0.0000,  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 03:24:11 -4598.347072  -2.45
iter:   2 03:25:12 -4598.339222  -3.67  -2.87
iter:   3 03:26:12 -4598.362265c -4.10  -2.93
iter:   4 03:27:23 -4598.316077c -3.83  -2.81
iter:   5 03:28:26 -4598.309795c -4.91  -3.22
iter:   6 03:29:28 -4598.315451c -4.16  -3.33
iter:   7 03:30:32 -4598.308272c -4.74  -3.52
iter:   8 03:31:35 -4598.308538c -5.59  -3.73
iter:   9 03:32:37 -4598.307453c -5.44  -3.66
iter:  10 03:33:44 -4598.307563c -6.08  -3.97
iter:  11 03:34:46 -4598.307451c -6.20  -4.07c
iter:  12 03:35:48 -4598.307370c -6.57  -4.22c
iter:  13 03:36:50 -4598.307354c -6.99  -4.31c
iter:  14 03:37:52 -4598.307358c -7.09  -4.34c
iter:  15 03:38:51 -4598.307327c -7.43c -4.43c

Converged after 15 iterations.

Dipole moment: (-18.279777, -40.115146, -0.023779) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +516.158414
Potential:     -544.949507
External:        +0.000000
XC:            -4568.537186
Entropy (-ST):   -0.560419
Local:           -0.698838
--------------------------
Free energy:   -4598.587537
Extrapolated:  -4598.307327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.39325    1.89872
  0   345     -0.27962    1.71501
  0   346     -0.24343    1.61469
  0   347     -0.04767    0.74344

  1   344     -0.34734    1.84430
  1   345     -0.24723    1.62636
  1   346     -0.14951    1.24193
  1   347      0.03102    0.42441


Fermi level: -0.10015

No gap

Forces in eV/Ang:
  0 Cu   -0.00038   -0.10898   -0.11513
  1 Cu    0.01115   -0.01401    0.01901
  2 Cu    0.00162    0.02842   -0.00609
  3 Cu   -0.02670    0.01972   -0.00678
  4 Cu   -0.01271    0.03517   -0.04114
  5 Cu    0.00200   -0.02432    0.00407
  6 Cu    0.04692   -0.02416   -0.05257
  7 Cu   -0.03040    0.03600   -0.03416
  8 Cu   -0.00092   -0.00232   -0.02011
  9 Cu    0.00767    0.01121    0.01665
 10 Cu    0.01679   -0.02193    0.02488
 11 Cu    0.03164    0.00198   -0.01515
 12 Cu    0.04617   -0.05363   -0.04989
 13 Cu    0.05197    0.00542    0.00706
 14 Cu    0.00072    0.08796   -0.01227
 15 Cu    0.01723   -0.02001    0.02861
 16 Cu   -0.01539   -0.02565   -0.01791
 17 Cu   -0.06638   -0.02498   -0.04208
 18 Cu    0.00932    0.01178   -0.03580
 19 Cu    0.02723   -0.03815   -0.02333
 20 Cu    0.02539   -0.04135   -0.02680
 21 Cu    0.01296   -0.03928    0.00130
 22 Cu    0.00846   -0.03355    0.03999
 23 Cu   -0.04071   -0.01493    0.03011
 24 Cu   -0.00076   -0.00672    0.01851
 25 Cu   -0.00850    0.03664    0.04088
 26 Cu    0.01434   -0.00324    0.02435
 27 Cu    0.00516    0.01764   -0.03742
 28 Cu    0.01127    0.01788   -0.06466
 29 Cu   -0.00447    0.03838   -0.02074
 30 Cu   -0.03249   -0.00782   -0.00990
 31 Cu    0.03267   -0.00807   -0.01810
 32 Cu    0.02827   -0.00217   -0.01803
 33 Cu   -0.02760   -0.05579   -0.04945
 34 Cu    0.03050   -0.00588   -0.03450
 35 Cu   -0.01371    0.01576   -0.02825
 36 Cu    0.02243   -0.06842    0.02036
 37 Cu   -0.00234    0.08218   -0.03513
 38 Cu    0.03025    0.01199   -0.01709
 39 Cu   -0.00395   -0.02204    0.02754
 40 Cu    0.01011    0.03842    0.05027
 41 Cu   -0.01819    0.03121   -0.01192
 42 Cu   -0.08641    0.09472   -0.02255
 43 Cu    0.07098   -0.03728   -0.00018
 44 Cu   -0.03166    0.02075    0.10091
 45 Cu    0.01187    0.01859    0.03883
 46 Cu    0.03186   -0.00195    0.04067
 47 Cu    0.02181    0.01066   -0.00918
 48 Cu    0.00963   -0.03990    0.03264
 49 Cu   -0.02871   -0.04078   -0.02559
 50 Cu   -0.00881   -0.00177    0.00330
 51 Cu    0.08346    0.18019   -0.16514
 52 Cu   -0.01834    0.00185   -0.01725
 53 Cu    0.00382   -0.01633   -0.01130
 54 Cl    0.02357   -0.00898    0.13696
 55 Cl   -0.04635    0.04109   -0.01400
 56 Cl    0.02348    0.02835    0.00953
 57 Cl    0.01463   -0.02131    0.02371
 58 Cl    0.00368    0.00106   -0.02108
 59 Cl   -0.01269   -0.00188    0.02961
 60 Cl   -0.06189   -0.06564    0.13901
 61 Cl   -0.20150   -0.07079    0.01513
 62 Cl    0.01426    0.00643    0.03230
 63 Cl   -0.14436    0.01172    0.24932
 64 Cl   -0.02592   -0.03833   -0.05118
 65 Cl    0.21062    0.07828   -0.01646
 66 Cl    0.00847    0.04023   -0.03088
 67 Cl   -0.03525   -0.03919    0.01999

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.980672    1.800759    9.905538    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.599887    0.539648   11.842713    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.206115    0.529406   11.798773    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.914388    1.823791   13.682891    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.619378    0.510600   15.558193    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.218872    0.534357   15.537380    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.884337    1.829077   17.434868    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.712845    0.477022   19.376285    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.380424    0.572998   19.231531    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.625563    3.140949   11.823947    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582676    3.129637   15.526461    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.516886    3.134467   19.330758    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.178854    1.881358    9.997273    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.787631    0.535566   11.831292    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.146452    1.807549   13.680149    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.839502    0.536465   15.526380    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.152360    1.828433   17.405189    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.950774    0.562453   19.244261    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.569197    1.849816    9.971599    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.600336    4.489531    9.978174    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.229545    3.133048   11.840958    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.879644    3.169294   11.846604    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.526380    1.849840   13.686461    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.538389    4.467103   13.673943    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.203973    3.131016   15.542608    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.835721    3.138463   15.516739    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.528205    1.827100   17.401903    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.500530    4.441864   17.376281    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.136939    3.074217   19.240159    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.699354    3.063794   19.223448    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.043486    4.522940   10.005519    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.872914    7.052127   10.022945    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.608484    5.769706   11.842775    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.227623    5.774401   11.834544    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.907431    4.445606   13.700510    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.913646    7.066269   13.700403    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.598594    5.783769   15.533145    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.207157    5.730204   15.540947    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.842055    4.432102   17.399501    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.969410    7.064903   17.413483    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.601648    5.737628   19.256342    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.205169    5.736188   19.260051    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.212669    4.477988    9.946225    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.066425    7.122743    9.886077    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.858135    5.769941   11.777427    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.151158    4.464172   13.688436    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.122358    7.073880   13.670167    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.830359    5.759562   15.553039    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.127618    4.455406   17.400807    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.182054    7.072344   17.373025    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.830151    5.754631   19.217293    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.428360    7.003569    9.975365    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.533985    7.059832   13.700238    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.537647    7.060263   17.420111    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.103375    4.351068   21.107137    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.199030    3.220993    8.126347    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.158117    5.496265    5.603727    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.684743    1.837180   21.240915    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.182353    7.215471   20.968592    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.250229    0.511055    8.303970    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.639889    5.772253    8.070772    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.588791    2.089090   23.801741    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.888125    7.127623   21.095838    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.868906    0.305589    8.019686    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.049335    5.985569    5.100162    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.645227    1.516790   24.010133    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.641846    4.283854   20.901127    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.842677    3.368297    8.385908    ( 0.0000,  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 03:40:24 -4598.413489  -2.12
iter:   2 03:41:27 -4598.393731  -3.31  -2.70
iter:   3 03:42:33 -4598.399241c -3.93  -2.74
iter:   4 03:43:33 -4598.351920c -3.95  -2.75
iter:   5 03:44:34 -4598.340115c -4.22  -2.96
iter:   6 03:45:33 -4598.341732c -4.02  -3.14
iter:   7 03:46:32 -4598.337661c -5.28  -3.36
iter:   8 03:47:32 -4598.333032c -4.58  -3.49
iter:   9 03:48:30 -4598.332854c -5.63  -3.74
iter:  10 03:49:27 -4598.332582c -5.53  -3.87
iter:  11 03:50:24 -4598.332627c -6.12  -4.03c
iter:  12 03:51:23 -4598.332459c -6.27  -4.11c
iter:  13 03:52:23 -4598.332444c -6.63  -4.21c
iter:  14 03:53:21 -4598.332501c -6.52  -4.30c
iter:  15 03:54:20 -4598.332437c -6.97  -4.32c
iter:  16 03:55:28 -4598.332439c -6.86  -4.50c
iter:  17 03:56:27 -4598.332438c -7.91c -4.70c

Converged after 17 iterations.

Dipole moment: (-17.964517, -39.585687, -0.058808) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +514.429268
Potential:     -543.628262
External:        +0.000000
XC:            -4568.138789
Entropy (-ST):   -0.555037
Local:           -0.717137
--------------------------
Free energy:   -4598.609956
Extrapolated:  -4598.332438

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.39776    1.90440
  0   345     -0.28230    1.72524
  0   346     -0.24126    1.61280
  0   347     -0.04389    0.73319

  1   344     -0.33908    1.83442
  1   345     -0.25302    1.64822
  1   346     -0.16112    1.30290
  1   347      0.04394    0.38769


Fermi level: -0.09858

No gap

Forces in eV/Ang:
  0 Cu   -0.01007   -0.10610   -0.11622
  1 Cu    0.01372   -0.02299   -0.01383
  2 Cu   -0.00042    0.01961    0.01563
  3 Cu   -0.02225    0.02594    0.00619
  4 Cu   -0.00734    0.02782   -0.04225
  5 Cu    0.00253   -0.02904    0.01519
  6 Cu    0.03267   -0.02626   -0.06682
  7 Cu   -0.03241    0.03910   -0.01605
  8 Cu   -0.01754   -0.01219   -0.02622
  9 Cu   -0.00189    0.00797    0.01376
 10 Cu    0.00820    0.00536    0.03164
 11 Cu    0.03813   -0.00644    0.01153
 12 Cu    0.03788   -0.02939   -0.03990
 13 Cu    0.05051    0.00393   -0.01073
 14 Cu    0.00353    0.07971    0.00758
 15 Cu    0.02156   -0.03881    0.02586
 16 Cu   -0.00041   -0.02199   -0.01623
 17 Cu   -0.06785   -0.02325   -0.03757
 18 Cu   -0.00265    0.02084   -0.05365
 19 Cu    0.00100   -0.03881   -0.03550
 20 Cu    0.03857   -0.03129   -0.04444
 21 Cu    0.01060   -0.03628   -0.02201
 22 Cu    0.01054   -0.02662    0.04604
 23 Cu   -0.03475   -0.02731    0.03515
 24 Cu    0.01068   -0.00127    0.00738
 25 Cu   -0.01041    0.03085    0.05645
 26 Cu    0.01265    0.00123   -0.01929
 27 Cu   -0.00755    0.01549   -0.02256
 28 Cu    0.02325    0.07236   -0.00358
 29 Cu   -0.01388    0.04939   -0.01698
 30 Cu   -0.03571   -0.04065   -0.01239
 31 Cu    0.05368    0.00329   -0.02370
 32 Cu    0.00783    0.00378   -0.02120
 33 Cu   -0.01484   -0.03389   -0.03475
 34 Cu    0.03307   -0.01999   -0.03255
 35 Cu   -0.00920    0.02321   -0.02241
 36 Cu    0.03018   -0.06449    0.01706
 37 Cu    0.00189    0.07200   -0.02596
 38 Cu    0.03195    0.00755    0.00252
 39 Cu   -0.01615   -0.00614    0.01930
 40 Cu    0.00547    0.03125    0.05645
 41 Cu   -0.00698    0.00221    0.03429
 42 Cu   -0.08856    0.05609    0.01510
 43 Cu    0.09783   -0.01074    0.04058
 44 Cu   -0.03197    0.01813    0.09699
 45 Cu    0.01491    0.01009    0.02435
 46 Cu    0.03213    0.00606    0.05133
 47 Cu    0.01744    0.01182   -0.00579
 48 Cu    0.01854   -0.04523    0.00321
 49 Cu   -0.02025   -0.03724   -0.00655
 50 Cu   -0.02773    0.00918    0.02209
 51 Cu    0.07154    0.15979   -0.14095
 52 Cu   -0.01578    0.00954   -0.02729
 53 Cu    0.00988   -0.00771   -0.03964
 54 Cl    0.02235   -0.02563    0.04741
 55 Cl   -0.04403    0.05954    0.01172
 56 Cl    0.05698    0.05141    0.01964
 57 Cl    0.00550   -0.00538   -0.00783
 58 Cl   -0.00534   -0.01570   -0.02970
 59 Cl   -0.01441   -0.00453    0.02683
 60 Cl   -0.12914   -0.06284    0.12068
 61 Cl   -0.35557   -0.10226    0.00716
 62 Cl    0.03001    0.00897    0.01686
 63 Cl   -0.10927    0.01677    0.27650
 64 Cl   -0.07048   -0.03988   -0.02512
 65 Cl    0.34672    0.10263   -0.06299
 66 Cl    0.02270    0.03965   -0.03531
 67 Cl   -0.03117   -0.08780   -0.02118

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.982411    1.779539    9.877487    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.610768    0.537278   11.848410    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.211880    0.536582   11.793450    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.913455    1.826864   13.677743    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.615197    0.515897   15.551231    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.214843    0.532359   15.534081    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.893696    1.824398   17.428629    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.706778    0.485417   19.365519    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.385076    0.580769   19.235957    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.630528    3.146940   11.820894    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.588773    3.116685   15.530277    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.530186    3.136133   19.326093    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.198397    1.871339    9.989087    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.804320    0.539836   11.837975    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.147858    1.825946   13.674767    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.841385    0.536570   15.530845    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.147874    1.818237   17.401999    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.940704    0.549420   19.239064    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.581088    1.855120    9.969189    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.605645    4.487789    9.974972    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.230202    3.122292   11.832745    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.881847    3.166087   11.852062    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.526239    1.843507   13.694813    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.529739    4.464464   13.678315    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.203727    3.131311   15.548400    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.838253    3.144388   15.519250    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.531327    1.824588   17.407208    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.511200    4.447271   17.365437    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.140564    3.083326   19.227478    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.705074    3.055945   19.224064    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.040493    4.527525    9.990797    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.891727    7.053380   10.017828    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.620336    5.772133   11.840835    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.231442    5.763493   11.814620    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.912441    4.447724   13.696974    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.912407    7.069474   13.695703    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.603213    5.770911   15.538906    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.208451    5.747234   15.531205    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.851888    4.435595   17.389848    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.968483    7.054804   17.414836    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.608112    5.745216   19.264858    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.201283    5.737699   19.258653    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.191570    4.498121    9.961848    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.089191    7.119346    9.896628    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.849551    5.778899   11.794579    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.155086    4.471978   13.698254    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.130412    7.073540   13.674673    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.835028    5.761700   15.551842    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.134113    4.446856   17.413825    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.171180    7.064256   17.363626    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.832137    5.753957   19.217253    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.447370    7.022023    9.945042    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.532135    7.058138   13.696944    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.535748    7.057219   17.424559    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.120531    4.345256   21.124702    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.155981    3.232747    8.120045    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.162141    5.504780    5.579533    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.689498    1.830316   21.237146    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.203669    7.223705   20.968087    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.215197    0.505576    8.318397    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.587966    5.764063    8.097301    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.588014    2.071519   23.834217    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.890357    7.136161   21.102379    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.770624    0.292720    8.029765    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.053083    5.964245    5.045222    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.656329    1.537948   24.050950    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.643196    4.285242   20.895382    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.821458    3.368394    8.395624    ( 0.0000,  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 03:57:59 -4598.517187  -2.30
iter:   2 03:58:56 -4598.465658  -3.45  -2.69
iter:   3 03:59:54 -4598.446967c -3.82  -2.69
iter:   4 04:00:52 -4598.384409c -3.94  -2.80
iter:   5 04:01:50 -4598.380730c -4.15  -3.03
iter:   6 04:02:48 -4598.376333c -4.18  -3.18
iter:   7 04:03:47 -4598.374965c -5.22  -3.41
iter:   8 04:04:49 -4598.373311c -5.08  -3.53
iter:   9 04:06:08 -4598.373569c -5.28  -3.67
iter:  10 04:07:19 -4598.373084c -5.82  -3.73
iter:  11 04:08:24 -4598.372962c -6.08  -3.96
iter:  12 04:09:24 -4598.372686c -5.75  -4.07c
iter:  13 04:10:24 -4598.372660c -6.85  -4.18c
iter:  14 04:11:24 -4598.372655c -6.54  -4.26c
iter:  15 04:12:24 -4598.372640c -6.99  -4.52c
iter:  16 04:13:23 -4598.372653c -7.53c -4.59c

Converged after 16 iterations.

Dipole moment: (-18.065086, -39.380053, -0.112648) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +516.227671
Potential:     -545.066738
External:        +0.000000
XC:            -4568.539617
Entropy (-ST):   -0.553147
Local:           -0.717395
--------------------------
Free energy:   -4598.649226
Extrapolated:  -4598.372653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38321    1.90651
  0   345     -0.26846    1.73238
  0   346     -0.22444    1.61301
  0   347     -0.02541    0.72581

  1   344     -0.31547    1.82391
  1   345     -0.23841    1.65476
  1   346     -0.15060    1.33151
  1   347      0.06678    0.36944


Fermi level: -0.08169

No gap

Forces in eV/Ang:
  0 Cu    0.05030    0.03539    0.02351
  1 Cu    0.00766   -0.02203   -0.05881
  2 Cu    0.01877   -0.01916    0.02701
  3 Cu    0.00422    0.02536    0.02521
  4 Cu    0.00722   -0.00186   -0.02235
  5 Cu    0.00598   -0.02231    0.01928
  6 Cu   -0.00379   -0.01415   -0.04680
  7 Cu   -0.02318    0.01159   -0.00542
  8 Cu   -0.04739   -0.01773   -0.04660
  9 Cu   -0.01383   -0.00435   -0.00835
 10 Cu   -0.01318    0.06637    0.02326
 11 Cu    0.02383   -0.01013    0.03168
 12 Cu   -0.00552    0.05576    0.02334
 13 Cu    0.01512    0.00117   -0.04509
 14 Cu    0.00659    0.00981    0.03772
 15 Cu    0.01742   -0.05292   -0.00145
 16 Cu    0.03754    0.00044    0.01043
 17 Cu   -0.03503    0.00848   -0.03990
 18 Cu   -0.01897    0.02526   -0.06848
 19 Cu   -0.04220   -0.00617   -0.01472
 20 Cu    0.03928    0.00518   -0.05782
 21 Cu    0.00219   -0.00022   -0.04792
 22 Cu    0.01164    0.00497    0.01873
 23 Cu    0.00195   -0.03816    0.01040
 24 Cu    0.02950    0.01010   -0.02652
 25 Cu   -0.00496    0.00072    0.04546
 26 Cu    0.00839    0.00675   -0.07363
 27 Cu   -0.03158    0.00442    0.02148
 28 Cu    0.03708    0.11831    0.08406
 29 Cu   -0.01863    0.05388   -0.01120
 30 Cu   -0.03264   -0.08112    0.00475
 31 Cu    0.05629   -0.00628    0.00963
 32 Cu   -0.03188    0.00471   -0.01636
 33 Cu    0.00996    0.02526    0.01727
 34 Cu    0.02205   -0.03698   -0.01999
 35 Cu    0.00587    0.02533   -0.01173
 36 Cu    0.02777   -0.01842   -0.01073
 37 Cu    0.01222    0.00553    0.00390
 38 Cu    0.01152   -0.00859    0.04847
 39 Cu   -0.02187    0.03593   -0.00177
 40 Cu   -0.01562   -0.01824    0.03314
 41 Cu    0.02518   -0.04812    0.11085
 42 Cu    0.00688   -0.07755    0.07396
 43 Cu    0.08347    0.03968    0.08951
 44 Cu   -0.01169    0.00687    0.02628
 45 Cu    0.00905   -0.01466   -0.03192
 46 Cu    0.01600    0.01918    0.02744
 47 Cu   -0.00018    0.00174   -0.01430
 48 Cu    0.02776   -0.02772   -0.04787
 49 Cu    0.01766   -0.01529    0.03732
 50 Cu   -0.04429    0.02106    0.02948
 51 Cu    0.07092   -0.11232    0.21237
 52 Cu    0.00379    0.02315   -0.03339
 53 Cu    0.00312    0.02007   -0.06386
 54 Cl    0.01570   -0.02086   -0.10680
 55 Cl   -0.02153   -0.00589    0.05096
 56 Cl    0.05691    0.04508    0.02061
 57 Cl   -0.00853    0.03277   -0.02183
 58 Cl   -0.02610   -0.03764    0.00324
 59 Cl   -0.05711    0.00733   -0.03031
 60 Cl   -0.14840    0.01293    0.04436
 61 Cl   -0.04520   -0.01910   -0.01942
 62 Cl    0.04040   -0.00831    0.03036
 63 Cl   -0.04319    0.07467   -0.12689
 64 Cl   -0.09213   -0.05433   -0.01067
 65 Cl    0.03442    0.02106   -0.01580
 66 Cl    0.05542    0.01281   -0.00940
 67 Cl   -0.08016   -0.05081   -0.07284

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.994000    1.762352    9.838385    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.621185    0.539067   11.845215    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.212773    0.540939   11.790928    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.914993    1.829940   13.676949    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.617936    0.515546   15.545647    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.214797    0.532007   15.532540    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.897603    1.819348   17.423574    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.717455    0.477974   19.364839    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.394595    0.581334   19.237535    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.636498    3.152429   11.818293    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.591943    3.113912   15.529799    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.536702    3.136220   19.326925    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.210980    1.880272    9.998194    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.814500    0.543561   11.845748    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.152795    1.833767   13.673167    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.845084    0.536488   15.529529    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.151375    1.814336   17.398661    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.946267    0.543528   19.232993    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.585103    1.862371    9.982979    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.612954    4.486297    9.973654    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.229422    3.119135   11.823819    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.885078    3.171344   11.858396    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.527457    1.844663   13.697942    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.530442    4.464242   13.678789    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.208310    3.131402   15.547153    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.842696    3.148009   15.519321    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.534921    1.823214   17.400483    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.520059    4.446757   17.360506    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.147395    3.088739   19.222539    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.708623    3.051739   19.221720    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.045295    4.529312    9.984790    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.911920    7.060902   10.023028    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.631322    5.776143   11.840744    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.239466    5.764313   11.812018    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.918066    4.446421   13.695498    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.917014    7.073470   13.694343    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.608624    5.767785   15.538860    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.213537    5.751082   15.526736    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.857716    4.431155   17.381286    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.971188    7.053759   17.408459    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.611525    5.745915   19.257441    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.206682    5.733171   19.246083    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.191579    4.507474    9.973019    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.106402    7.127583    9.909947    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.853645    5.786902   11.799181    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.161062    4.477988   13.701032    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.136426    7.077172   13.678116    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.839237    5.764665   15.550661    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.140380    4.443006   17.413838    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.170193    7.063089   17.360867    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.833531    5.753474   19.227582    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.468384    7.025649    9.938061    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.536226    7.059556   13.693459    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.541250    7.055992   17.423704    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.120281    4.351703   21.113623    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.093508    3.223805    8.135406    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.180403    5.505072    5.560391    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.695771    1.822168   21.228904    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.253232    7.233051   20.988734    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.113031    0.519977    8.359214    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.492751    5.770173    8.129285    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.623658    2.018440   23.845299    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.911922    7.124537   21.095804    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.577792    0.268530    7.982533    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.083672    5.899228    5.012789    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.654961    1.605685   24.093178    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.633242    4.271343   20.901370    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.798460    3.388942    8.391314    ( 0.0000,  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 04:14:56 -4598.580176  -2.15
iter:   2 04:15:54 -4598.450178  -3.27  -2.58
iter:   3 04:16:55 -4598.429512c -4.05  -2.79
iter:   4 04:17:53 -4598.491592c -3.74  -2.87
iter:   5 04:18:51 -4598.406486c -4.02  -2.74
iter:   6 04:19:50 -4598.403376c -4.00  -3.15
iter:   7 04:20:48 -4598.407890c -4.67  -3.32
iter:   8 04:21:48 -4598.401354c -5.16  -3.51
iter:   9 04:22:47 -4598.397462c -4.49  -3.64
iter:  10 04:23:50 -4598.397452c -5.79  -3.91
iter:  11 04:24:48 -4598.397245c -6.30  -3.94
iter:  12 04:25:46 -4598.397175c -6.89  -4.12c
iter:  13 04:26:45 -4598.397129c -6.88  -4.16c
iter:  14 04:27:45 -4598.397143c -6.75  -4.25c
iter:  15 04:28:45 -4598.397148c -7.25  -4.47c
iter:  16 04:29:45 -4598.397135c -7.53c -4.66c

Converged after 16 iterations.

Dipole moment: (-17.890000, -38.752099, -0.135969) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +516.123856
Potential:     -544.978247
External:        +0.000000
XC:            -4568.544475
Entropy (-ST):   -0.548975
Local:           -0.723782
--------------------------
Free energy:   -4598.671622
Extrapolated:  -4598.397135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37962    1.90917
  0   345     -0.26813    1.74662
  0   346     -0.21872    1.61581
  0   347     -0.02001    0.73144

  1   344     -0.29918    1.80775
  1   345     -0.23451    1.66246
  1   346     -0.15301    1.37108
  1   347      0.08388    0.33890


Fermi level: -0.07507

No gap

Forces in eV/Ang:
  0 Cu    0.00857    0.02960   -0.00880
  1 Cu    0.01369   -0.00360   -0.06414
  2 Cu    0.01816   -0.02111    0.04106
  3 Cu    0.01610    0.02304    0.02681
  4 Cu    0.00938   -0.00012   -0.00861
  5 Cu    0.01534   -0.02088    0.01422
  6 Cu   -0.00059    0.00283   -0.01699
  7 Cu   -0.02556    0.00344   -0.02029
  8 Cu   -0.06651   -0.00694   -0.05500
  9 Cu   -0.00985   -0.01278    0.00125
 10 Cu   -0.01273    0.07745    0.02372
 11 Cu    0.01335   -0.00818    0.01507
 12 Cu   -0.02139    0.04206   -0.00341
 13 Cu    0.01133    0.00549   -0.04159
 14 Cu    0.00718   -0.01270    0.03981
 15 Cu    0.01515   -0.04866   -0.00195
 16 Cu    0.04475    0.01521    0.02219
 17 Cu   -0.02570    0.01517   -0.02412
 18 Cu   -0.02405    0.01144   -0.05811
 19 Cu   -0.05262    0.01050   -0.00351
 20 Cu    0.04790    0.02012   -0.04155
 21 Cu   -0.00535    0.00541   -0.04937
 22 Cu    0.01347    0.00806   -0.00092
 23 Cu    0.01531   -0.03110    0.00051
 24 Cu    0.02839    0.01279   -0.02541
 25 Cu   -0.00196   -0.01399    0.03198
 26 Cu    0.00842    0.00907   -0.04929
 27 Cu   -0.03317    0.01274    0.03656
 28 Cu    0.02352    0.06585    0.04959
 29 Cu   -0.01356    0.04500   -0.02479
 30 Cu   -0.04743   -0.08453    0.00227
 31 Cu    0.05316    0.01150   -0.04055
 32 Cu   -0.03834    0.00210   -0.01273
 33 Cu    0.00145    0.01149    0.02873
 34 Cu    0.01979   -0.02897   -0.01978
 35 Cu    0.01412    0.01403   -0.01086
 36 Cu    0.02706   -0.00130   -0.01399
 37 Cu    0.01065   -0.01379    0.01804
 38 Cu    0.00448   -0.00507    0.06983
 39 Cu   -0.00967    0.03666    0.00211
 40 Cu   -0.01755   -0.04132    0.02375
 41 Cu    0.01791   -0.02027    0.10701
 42 Cu    0.03902   -0.08893    0.07088
 43 Cu    0.05676    0.01917    0.09100
 44 Cu   -0.00077   -0.00339    0.01166
 45 Cu    0.00342   -0.02188   -0.04862
 46 Cu    0.01289    0.01565    0.01036
 47 Cu    0.00062   -0.00822   -0.02025
 48 Cu    0.01566   -0.00841   -0.03732
 49 Cu    0.03056   -0.02036    0.04575
 50 Cu   -0.04146    0.02578    0.02448
 51 Cu    0.06485   -0.02465    0.03586
 52 Cu    0.00665    0.02320   -0.02145
 53 Cu   -0.00392    0.01754   -0.05139
 54 Cl    0.01786   -0.01637   -0.07907
 55 Cl   -0.03508   -0.00344    0.01244
 56 Cl    0.08613    0.04887    0.00508
 57 Cl    0.00133    0.03115   -0.01638
 58 Cl   -0.04127   -0.02405   -0.01577
 59 Cl   -0.03560   -0.01360   -0.04874
 60 Cl   -0.17148    0.02451    0.07676
 61 Cl   -0.20615   -0.04490   -0.00808
 62 Cl    0.05105   -0.00273    0.00556
 63 Cl    0.04457   -0.01086    0.13301
 64 Cl   -0.11544   -0.04550   -0.00039
 65 Cl    0.19401    0.04499   -0.04721
 66 Cl    0.06468    0.00970   -0.02606
 67 Cl   -0.11815   -0.03456   -0.07231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.002937    1.751845    9.829849    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.629274    0.538753   11.840988    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.223424    0.540863   11.799357    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.915031    1.835584   13.677708    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.615945    0.516637   15.535257    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.211825    0.530186   15.533159    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.898903    1.819173   17.413607    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.699139    0.476929   19.355821    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.372124    0.581204   19.226103    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.632452    3.157069   11.820222    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.594977    3.120999   15.532583    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.559915    3.140005   19.326328    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.216354    1.887307   10.002811    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.826360    0.548408   11.843715    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.154543    1.842920   13.678140    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.847914    0.528222   15.531712    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.158573    1.810065   17.399123    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.921403    0.542624   19.218824    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.581784    1.870881    9.977202    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.597582    4.488084    9.980964    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.232794    3.116664   11.816608    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.881046    3.170269   11.857357    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.531414    1.844372   13.705825    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.530670    4.458089   13.682653    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.213691    3.134579   15.541516    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.846328    3.150524   15.528867    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.535599    1.824782   17.390375    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.523509    4.450639   17.356213    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.172387    3.101023   19.215031    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.724104    3.060769   19.212986    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.027073    4.514262    9.983294    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.942650    7.061822   10.023803    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.629989    5.781560   11.834943    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.240163    5.761697   11.813658    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.922080    4.442724   13.687999    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.918148    7.079296   13.689258    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.616041    5.760511   15.537518    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.215818    5.756719   15.520322    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.868979    4.432075   17.384522    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.963827    7.054858   17.405687    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.608210    5.748443   19.261995    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.211787    5.731204   19.254070    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.180309    4.500810    9.985046    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.138356    7.127797    9.925309    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.855636    5.789392   11.812529    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.163238    4.479943   13.700516    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.144454    7.081958   13.686928    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.841729    5.767415   15.547988    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.153798    4.437376   17.408851    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.164422    7.058724   17.361464    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.826804    5.756563   19.226986    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.502929    7.025432    9.954280    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.539077    7.062254   13.685900    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.534233    7.058564   17.412024    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.121322    4.343260   21.104346    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.076178    3.232456    8.144554    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.178263    5.515148    5.564890    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.694549    1.821542   21.218796    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.258316    7.227224   20.992288    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.077777    0.518580    8.375680    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.440455    5.760487    8.158849    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.618236    2.009124   23.845367    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.936929    7.129378   21.093045    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.526124    0.255897    7.993636    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.073915    5.879066    4.994271    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.660020    1.617111   24.095744    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.649471    4.279065   20.897017    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.773742    3.370083    8.383988    ( 0.0000,  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 04:31:16 -4598.583814  -2.46
iter:   2 04:32:14 -4598.542124  -3.39  -2.68
iter:   3 04:33:25 -4598.449927c -4.07  -2.72
iter:   4 04:34:23 -4598.436959c -4.63  -2.99
iter:   5 04:35:20 -4598.434480c -4.22  -3.12
iter:   6 04:36:18 -4598.432356c -4.63  -3.35
iter:   7 04:37:21 -4598.433263c -5.20  -3.53
iter:   8 04:38:21 -4598.431842c -5.15  -3.66
iter:   9 04:39:19 -4598.431754c -6.08  -3.94
iter:  10 04:40:18 -4598.431703c -6.05  -3.98
iter:  11 04:41:16 -4598.431634c -6.49  -4.05c
iter:  12 04:42:14 -4598.431561c -6.69  -4.21c
iter:  13 04:43:11 -4598.431541c -6.79  -4.45c
iter:  14 04:44:10 -4598.431551c -7.26  -4.55c
iter:  15 04:45:08 -4598.431556c -7.68c -4.66c

Converged after 15 iterations.

Dipole moment: (-17.980374, -38.700852, -0.153639) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +518.503630
Potential:     -546.801949
External:        +0.000000
XC:            -4569.136131
Entropy (-ST):   -0.549391
Local:           -0.722410
--------------------------
Free energy:   -4598.706251
Extrapolated:  -4598.431556

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.36715    1.90945
  0   345     -0.25885    1.75426
  0   346     -0.20851    1.62373
  0   347     -0.00957    0.74234

  1   344     -0.28168    1.79940
  1   345     -0.21965    1.65659
  1   346     -0.14190    1.37828
  1   347      0.09932    0.33149


Fermi level: -0.06229

No gap

Forces in eV/Ang:
  0 Cu   -0.02282    0.05073    0.01548
  1 Cu    0.02023    0.03003   -0.03171
  2 Cu    0.02506    0.00272    0.02558
  3 Cu    0.02719    0.00676    0.01383
  4 Cu    0.01317    0.01063    0.01751
  5 Cu    0.02536   -0.00796   -0.00429
  6 Cu    0.01148    0.02952    0.02000
  7 Cu   -0.02539    0.00393   -0.02204
  8 Cu   -0.06878    0.00063   -0.03911
  9 Cu    0.01223   -0.03308    0.00825
 10 Cu    0.00199    0.04785    0.00771
 11 Cu   -0.00047   -0.01013   -0.01133
 12 Cu   -0.03184    0.00675   -0.02923
 13 Cu    0.00448    0.01633   -0.02271
 14 Cu    0.00434   -0.04033    0.01735
 15 Cu    0.00900   -0.01115    0.00099
 16 Cu    0.03119    0.02753    0.01477
 17 Cu   -0.00968    0.00913    0.03048
 18 Cu    0.00612   -0.03760   -0.00946
 19 Cu   -0.02834    0.03811    0.01895
 20 Cu    0.02057    0.01184   -0.00881
 21 Cu   -0.00826    0.00793   -0.02070
 22 Cu    0.01434    0.00504   -0.02427
 23 Cu    0.02899   -0.00423   -0.01764
 24 Cu    0.00720    0.01323   -0.00185
 25 Cu    0.00814   -0.02987   -0.00590
 26 Cu    0.01136    0.00442    0.00198
 27 Cu   -0.01645    0.02722    0.03569
 28 Cu   -0.00610   -0.04446   -0.01541
 29 Cu    0.00699    0.01739   -0.03353
 30 Cu   -0.04058   -0.04983    0.00690
 31 Cu    0.03374    0.00150   -0.07419
 32 Cu   -0.00755   -0.00430    0.01054
 33 Cu   -0.01461   -0.00758    0.02273
 34 Cu    0.00751    0.00552   -0.00635
 35 Cu    0.01980   -0.01116   -0.01005
 36 Cu    0.01536    0.02681   -0.01581
 37 Cu    0.00309   -0.03181    0.01843
 38 Cu   -0.00279    0.00944    0.05329
 39 Cu    0.01600    0.00585    0.01593
 40 Cu   -0.01230   -0.04835    0.01120
 41 Cu   -0.00735    0.04669    0.04574
 42 Cu    0.05090   -0.06470    0.05488
 43 Cu    0.01483   -0.01175    0.06614
 44 Cu    0.01041   -0.02518   -0.01131
 45 Cu   -0.00242   -0.01958   -0.04348
 46 Cu    0.00660   -0.00216   -0.02627
 47 Cu    0.00534   -0.02374   -0.02466
 48 Cu   -0.01524    0.03373    0.00049
 49 Cu    0.03349   -0.02242    0.02569
 50 Cu   -0.01478    0.01769   -0.00434
 51 Cu    0.04260   -0.00692   -0.01401
 52 Cu    0.00661    0.01312    0.01186
 53 Cu   -0.01460   -0.00002   -0.00226
 54 Cl    0.02565   -0.00764    0.03377
 55 Cl   -0.07678   -0.02991   -0.06888
 56 Cl   -0.01734    0.02080    0.02971
 57 Cl    0.02311    0.00809    0.01080
 58 Cl   -0.03833    0.01421   -0.02277
 59 Cl   -0.00773   -0.03376   -0.07093
 60 Cl   -0.12600    0.06346    0.09551
 61 Cl    0.01182    0.00155   -0.03051
 62 Cl    0.03495    0.01722   -0.03383
 63 Cl    0.06509   -0.04919    0.14754
 64 Cl   -0.01259   -0.02659   -0.02723
 65 Cl   -0.02186    0.00003   -0.01412
 66 Cl    0.05802    0.00850   -0.02637
 67 Cl   -0.12768    0.03054   -0.05464

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.014547    1.747140    9.816909    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.646134    0.539362   11.827366    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.238309    0.540651   11.806477    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.919071    1.841594   13.678192    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.614048    0.519124   15.529643    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.210691    0.527975   15.533602    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.902532    1.823362   17.408838    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.677648    0.479864   19.340224    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.345121    0.589542   19.222251    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.634475    3.157793   11.821153    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.597614    3.131709   15.537165    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.582039    3.142676   19.321171    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.221506    1.892756   10.000420    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.845725    0.555121   11.838751    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.159157    1.845989   13.681876    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.847589    0.518598   15.533121    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.165036    1.806899   17.403186    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.897614    0.535643   19.212252    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.586841    1.872889    9.969679    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.581048    4.491483    9.983406    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.236507    3.117167   11.802381    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.875508    3.169988   11.854288    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.535675    1.844249   13.706248    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.531200    4.451872   13.682256    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.221573    3.138240   15.538464    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.850509    3.147928   15.535338    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.538405    1.826384   17.388265    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.529809    4.456731   17.360220    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.193808    3.115287   19.210107    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.739173    3.063314   19.212792    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.004342    4.497184    9.968673    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.979658    7.065353   10.007263    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.631805    5.787052   11.829708    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.238917    5.756279   11.808867    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.927936    4.440492   13.680792    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.924139    7.082103   13.682877    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.622615    5.755816   15.535924    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.219420    5.758484   15.520208    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.881693    4.434339   17.393151    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.955464    7.055746   17.404797    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.606130    5.742125   19.269329    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.215124    5.738691   19.268556    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.174216    4.488482   10.015065    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.175642    7.129341    9.957589    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.854846    5.789702   11.823124    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.165307    4.479786   13.692612    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.152616    7.085865   13.689253    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.844344    5.766831   15.542892    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.163452    4.433061   17.407025    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.158667    7.052559   17.367813    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.820181    5.762921   19.229428    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.545758    7.018154    9.957803    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.541252    7.065348   13.679718    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.526528    7.062744   17.404819    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.136622    4.339582   21.104015    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.032002    3.231464    8.140386    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.177198    5.537498    5.587108    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.696654    1.823851   21.209879    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.252798    7.227462   20.990870    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.045218    0.514358    8.379355    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.364607    5.764285    8.211538    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.620712    1.991897   23.831790    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.956751    7.129100   21.093220    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.474220    0.241461    8.014625    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.072110    5.846712    4.977626    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.660780    1.638356   24.087476    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.678132    4.288194   20.889650    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.712373    3.354304    8.370274    ( 0.0000,  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 04:46:40 -4598.627452  -2.32
iter:   2 04:47:38 -4598.602424  -3.27  -2.62
iter:   3 04:48:36 -4598.496267c -3.94  -2.68
iter:   4 04:49:33 -4598.478563c -4.59  -2.88
iter:   5 04:50:31 -4598.475274c -3.94  -3.02
iter:   6 04:51:29 -4598.473925c -4.21  -3.25
iter:   7 04:52:26 -4598.475327c -4.95  -3.44
iter:   8 04:53:24 -4598.471913c -5.49  -3.59
iter:   9 04:54:21 -4598.469586c -5.01  -3.74
iter:  10 04:55:19 -4598.469632c -5.61  -3.94
iter:  11 04:56:18 -4598.469494c -6.34  -4.03c
iter:  12 04:57:16 -4598.469470c -6.66  -4.22c
iter:  13 04:58:14 -4598.469447c -6.33  -4.33c
iter:  14 04:59:13 -4598.469459c -7.33  -4.52c
iter:  15 05:00:12 -4598.469443c -7.01  -4.61c
iter:  16 05:01:11 -4598.469449c -8.09c -4.79c

Converged after 16 iterations.

Dipole moment: (-19.004329, -38.541046, -0.181652) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +519.831806
Potential:     -547.809022
External:        +0.000000
XC:            -4569.489422
Entropy (-ST):   -0.547982
Local:           -0.728820
--------------------------
Free energy:   -4598.743440
Extrapolated:  -4598.469449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.35301    1.91281
  0   345     -0.24563    1.76461
  0   346     -0.19363    1.63347
  0   347      0.00965    0.73714

  1   344     -0.26380    1.79980
  1   345     -0.19950    1.65073
  1   346     -0.12921    1.40123
  1   347      0.12297    0.31641


Fermi level: -0.04419

No gap

Forces in eV/Ang:
  0 Cu   -0.04333    0.06243    0.04189
  1 Cu    0.01507    0.03751    0.01199
  2 Cu    0.01159    0.03500    0.01448
  3 Cu    0.02694   -0.00929    0.00776
  4 Cu    0.02112    0.01749    0.03262
  5 Cu    0.03479    0.00501   -0.01384
  6 Cu    0.01879    0.04321    0.01708
  7 Cu   -0.02639    0.02367    0.01254
  8 Cu   -0.03306    0.00260   -0.05193
  9 Cu    0.02232   -0.05526    0.02423
 10 Cu    0.02102    0.00716   -0.01836
 11 Cu   -0.00970   -0.02197   -0.01243
 12 Cu   -0.03169   -0.02625   -0.04269
 13 Cu    0.01519    0.01604    0.00510
 14 Cu    0.00748   -0.04820   -0.00518
 15 Cu    0.01181    0.02822    0.00364
 16 Cu    0.00576    0.03070   -0.00832
 17 Cu   -0.00399    0.01715    0.06348
 18 Cu    0.00460   -0.02440   -0.00490
 19 Cu   -0.02091   -0.01704   -0.02960
 20 Cu   -0.00655   -0.00757    0.02481
 21 Cu   -0.00376   -0.01393    0.01505
 22 Cu    0.01872    0.00146   -0.01931
 23 Cu    0.03407    0.02347   -0.01822
 24 Cu   -0.01056    0.00773    0.01871
 25 Cu    0.01351   -0.02545   -0.03350
 26 Cu    0.00781   -0.00664    0.02268
 27 Cu   -0.00233    0.02589    0.01385
 28 Cu   -0.02110   -0.10489   -0.03343
 29 Cu    0.01972    0.00522   -0.03747
 30 Cu   -0.02220   -0.01605    0.01253
 31 Cu    0.01010   -0.03044   -0.07251
 32 Cu    0.05035   -0.00680    0.02778
 33 Cu   -0.02734    0.00348    0.01250
 34 Cu   -0.00648    0.02965    0.01424
 35 Cu    0.02215   -0.02190   -0.00073
 36 Cu    0.00242    0.04195   -0.02052
 37 Cu   -0.00386   -0.03270   -0.00108
 38 Cu   -0.01773    0.02934    0.01351
 39 Cu    0.03224   -0.02329    0.02429
 40 Cu   -0.01092   -0.03241    0.00642
 41 Cu   -0.02892    0.07235    0.00120
 42 Cu    0.02924    0.00228   -0.01732
 43 Cu   -0.00690   -0.05718    0.00873
 44 Cu    0.01748   -0.03381   -0.00328
 45 Cu    0.00184   -0.01864   -0.00951
 46 Cu    0.00490   -0.01924   -0.04444
 47 Cu    0.01281   -0.02909   -0.01908
 48 Cu   -0.03575    0.06469    0.02087
 49 Cu    0.02455   -0.01121   -0.00717
 50 Cu    0.01270   -0.00230   -0.02533
 51 Cu    0.01453    0.01371    0.01726
 52 Cu    0.00388    0.00004    0.03577
 53 Cu   -0.00895   -0.01619    0.02150
 54 Cl    0.02883   -0.01570    0.09448
 55 Cl   -0.09834   -0.04147   -0.03073
 56 Cl    0.00235    0.01865    0.01537
 57 Cl    0.03606   -0.01787    0.01620
 58 Cl   -0.01850    0.00573   -0.00141
 59 Cl   -0.01421   -0.04977   -0.08932
 60 Cl   -0.08045    0.04634    0.11446
 61 Cl    0.10150    0.02274   -0.04199
 62 Cl    0.02536    0.03380   -0.06351
 63 Cl    0.03569   -0.01781    0.06939
 64 Cl   -0.03288   -0.02201   -0.00842
 65 Cl   -0.11226   -0.01793   -0.00078
 66 Cl    0.02997    0.03330   -0.03159
 67 Cl   -0.08757    0.08024   -0.04032

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.039667    1.736960    9.788908    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.682616    0.540679   11.797891    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.270517    0.540192   11.821884    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.927813    1.854600   13.679238    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.609944    0.524505   15.517494    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.208238    0.523189   15.534561    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.910385    1.832426   17.398519    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.631144    0.486213   19.306476    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.286692    0.607584   19.213918    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.638850    3.159358   11.823168    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.603318    3.154882   15.547079    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.629912    3.148455   19.310011    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.232654    1.904547    9.995246    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.887626    0.569648   11.828012    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.169141    1.852630   13.689960    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.846884    0.497772   15.536170    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.179020    1.800048   17.411978    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.846140    0.520539   19.198031    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.597782    1.877234    9.953402    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.545272    4.498837    9.988692    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.244542    3.118257   11.771597    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.863526    3.169379   11.847646    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.544897    1.843984   13.707163    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.532347    4.438420   13.681399    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.238628    3.146162   15.531858    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.859555    3.142311   15.549338    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.544475    1.829851   17.383699    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.543442    4.469911   17.368889    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.240160    3.146152   19.199452    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.771778    3.068821   19.212373    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.955158    4.460230    9.937035    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.059735    7.072992    9.971473    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.635735    5.798935   11.818380    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.236221    5.744555   11.798501    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.940607    4.435663   13.665200    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.937102    7.088176   13.669070    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.636839    5.745657   15.532474    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.227215    5.762303   15.519962    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.909204    4.439238   17.411824    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.937370    7.057668   17.402873    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.601631    5.728455   19.285198    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.222346    5.754893   19.299903    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.161032    4.461806   10.080021    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.256322    7.132683   10.027437    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.853138    5.790373   11.846051    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.169786    4.479447   13.675511    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.170275    7.094320   13.694283    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.850004    5.765566   15.531865    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.184341    4.423725   17.403074    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.146215    7.039219   17.381551    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.805849    5.776678   19.234713    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.638430    7.002408    9.965425    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.545957    7.072043   13.666341    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.509855    7.071789   17.389230    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.169730    4.331624   21.103300    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.936414    3.229319    8.131366    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.174895    5.585859    5.635182    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.701208    1.828849   21.190584    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.240859    7.227977   20.987803    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.974765    0.505224    8.387308    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.200489    5.772503    8.325546    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.626071    1.954622   23.802411    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.999640    7.128498   21.093599    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.361910    0.210224    8.060041    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.068205    5.776706    4.941610    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.662424    1.684327   24.069587    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.740150    4.307947   20.873709    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.579583    3.320160    8.340600    ( 0.0000,  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 05:02:43 -4599.033884  -1.64
iter:   2 05:03:41 -4598.954586  -2.65  -2.32
iter:   3 05:04:40 -4598.562295  -3.33  -2.38
iter:   4 05:05:38 -4598.480750  -3.84  -2.55
iter:   5 05:06:40 -4598.472085c -3.24  -2.69
iter:   6 05:07:42 -4598.455399c -3.58  -2.91
iter:   7 05:08:41 -4598.462374c -4.27  -3.08
iter:   8 05:09:41 -4598.451613c -4.93  -3.21
iter:   9 05:10:40 -4598.441446c -4.40  -3.39
iter:  10 05:11:39 -4598.440670c -4.84  -3.55
iter:  11 05:12:38 -4598.440333c -5.76  -3.69
iter:  12 05:13:40 -4598.440148c -5.52  -3.82
iter:  13 05:14:44 -4598.439905c -5.67  -4.00
iter:  14 05:15:43 -4598.439995c -6.24  -4.18c
iter:  15 05:16:40 -4598.439928c -6.48  -4.26c
iter:  16 05:17:37 -4598.439881c -6.64  -4.42c
iter:  17 05:18:33 -4598.439884c -7.08  -4.59c
iter:  18 05:19:30 -4598.439882c -7.53c -4.67c

Converged after 18 iterations.

Dipole moment: (-22.326190, -37.888224, -0.242140) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +523.877100
Potential:     -550.954243
External:        +0.000000
XC:            -4570.357604
Entropy (-ST):   -0.545318
Local:           -0.732477
--------------------------
Free energy:   -4598.712541
Extrapolated:  -4598.439882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.32128    1.91963
  0   345     -0.21774    1.78906
  0   346     -0.16038    1.65394
  0   347      0.05148    0.72975

  1   344     -0.22172    1.79646
  1   345     -0.15260    1.63111
  1   346     -0.10159    1.45279
  1   347      0.17226    0.29306


Fermi level: -0.00395

No gap

Forces in eV/Ang:
  0 Cu   -0.08632    0.07014    0.09397
  1 Cu    0.01686    0.04712    0.09583
  2 Cu   -0.02273    0.10105   -0.01426
  3 Cu    0.02709   -0.04746   -0.00408
  4 Cu    0.04063    0.03124    0.06919
  5 Cu    0.05526    0.03322   -0.03125
  6 Cu    0.02953    0.07224    0.00032
  7 Cu   -0.01602    0.06239    0.10174
  8 Cu    0.04566    0.00848   -0.06894
  9 Cu    0.05357   -0.11398    0.06805
 10 Cu    0.06402   -0.08762   -0.07516
 11 Cu   -0.02841   -0.06082   -0.01311
 12 Cu   -0.03685   -0.10921   -0.05143
 13 Cu    0.05507    0.03795    0.09134
 14 Cu    0.00915   -0.05881   -0.04777
 15 Cu    0.01695    0.11558    0.01383
 16 Cu   -0.05535    0.04731   -0.06730
 17 Cu    0.02187    0.03714    0.14711
 18 Cu   -0.00206    0.00487    0.00687
 19 Cu   -0.01230   -0.14435   -0.11321
 20 Cu   -0.06874   -0.05282    0.09958
 21 Cu   -0.01254   -0.07314    0.10744
 22 Cu    0.03019   -0.00564   -0.00391
 23 Cu    0.04927    0.08292   -0.02177
 24 Cu   -0.05134   -0.00563    0.06852
 25 Cu    0.02499   -0.01526   -0.09059
 26 Cu   -0.00504   -0.02948    0.06317
 27 Cu    0.03221    0.02784   -0.04070
 28 Cu   -0.05471   -0.24490   -0.06415
 29 Cu    0.04753   -0.02435   -0.04571
 30 Cu    0.01942    0.06193    0.01934
 31 Cu   -0.05107   -0.09306   -0.08564
 32 Cu    0.19339   -0.04788    0.10285
 33 Cu   -0.05229    0.04451    0.01740
 34 Cu   -0.03789    0.08069    0.06431
 35 Cu    0.02523   -0.04447    0.02005
 36 Cu   -0.02494    0.07705   -0.02855
 37 Cu   -0.01915   -0.03700   -0.03674
 38 Cu   -0.04896    0.07816   -0.07544
 39 Cu    0.06342   -0.09053    0.04136
 40 Cu   -0.00607    0.00793   -0.00853
 41 Cu   -0.07902    0.13109   -0.09134
 42 Cu   -0.00204    0.17120   -0.20327
 43 Cu   -0.09739   -0.15014   -0.16662
 44 Cu    0.04140   -0.05111    0.02924
 45 Cu    0.01131   -0.01794    0.06670
 46 Cu   -0.00156   -0.06058   -0.08115
 47 Cu    0.02832   -0.04074   -0.00362
 48 Cu   -0.07881    0.13215    0.06541
 49 Cu    0.00068    0.00712   -0.08263
 50 Cu    0.07286   -0.04556   -0.06875
 51 Cu   -0.07315    0.12215    0.08169
 52 Cu   -0.00397   -0.02297    0.08820
 53 Cu    0.00451   -0.04973    0.07662
 54 Cl    0.03350   -0.03759    0.22866
 55 Cl   -0.13657   -0.08004    0.04787
 56 Cl    0.17205    0.02481   -0.06928
 57 Cl    0.06291   -0.07890    0.01688
 58 Cl    0.01508   -0.00244    0.05070
 59 Cl   -0.05060   -0.08755   -0.15320
 60 Cl    0.13339   -0.02649    0.09234
 61 Cl    0.24800    0.04807   -0.06612
 62 Cl    0.00511    0.07701   -0.13702
 63 Cl   -0.02744    0.04730   -0.04925
 64 Cl   -0.20964   -0.02667    0.07461
 65 Cl   -0.25929   -0.03726    0.01915
 66 Cl   -0.03506    0.08304   -0.03649
 67 Cl   -0.02179    0.22365   -0.03515

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.022516    1.743911    9.808026    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.657707    0.539780   11.818016    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.248526    0.540505   11.811364    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.921844    1.845720   13.678524    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.612746    0.520831   15.525789    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.209913    0.526457   15.533906    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.905024    1.826237   17.405565    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.662896    0.481878   19.329518    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.326586    0.595265   19.219608    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.635863    3.158289   11.821793    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.599423    3.139060   15.540310    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.597226    3.144509   19.317631    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.225042    1.896496    9.998779    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.859017    0.559730   11.835345    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.162324    1.848096   13.684440    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.847365    0.511991   15.534088    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.169472    1.804726   17.405975    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.881285    0.530852   19.207740    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.590312    1.874267    9.964515    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.569699    4.493816    9.985083    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.239056    3.117513   11.792616    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.871707    3.169795   11.852181    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.538601    1.844165   13.706538    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.531564    4.447604   13.681984    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.226983    3.140753   15.536368    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.853378    3.146146   15.539779    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.540330    1.827484   17.386816    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.534134    4.460912   17.362970    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.208512    3.125078   19.206727    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.749516    3.065061   19.212659    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.988740    4.485461    9.958637    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.005061    7.067776    9.995909    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.633052    5.790821   11.826114    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.238062    5.752560   11.805579    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.931956    4.438960   13.675846    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.928251    7.084030   13.678497    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.627127    5.752593   15.534829    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.221893    5.759695   15.520130    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.890420    4.435893   17.399075    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.949724    7.056356   17.404187    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.604703    5.737789   19.274363    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.217415    5.743831   19.278500    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.170033    4.480020   10.035671    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.201236    7.130401    9.979747    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.854304    5.789915   11.830397    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.166728    4.479678   13.687187    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.158218    7.088547   13.690848    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.846140    5.766429   15.539394    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.170079    4.430099   17.405772    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.154717    7.048327   17.372171    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.815634    5.767285   19.231105    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.575156    7.013159    9.960221    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.542744    7.067472   13.675475    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.521239    7.065613   17.399874    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.147125    4.337058   21.103788    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.001679    3.230784    8.137525    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.176468    5.552839    5.602359    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.698099    1.825437   21.203758    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.249011    7.227625   20.989897    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.022868    0.511461    8.381878    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.312544    5.766892    8.247704    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.622412    1.980072   23.822470    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.970356    7.128909   21.093340    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.438592    0.231552    8.029032    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.070871    5.824504    4.966201    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.661302    1.652939   24.081801    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.697806    4.294460   20.884593    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.670248    3.343473    8.360860    ( 0.0000,  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 05:21:01 -4599.011779  -1.94
iter:   2 05:21:57 -4598.889319  -2.82  -2.40
iter:   3 05:22:54 -4598.550535  -3.50  -2.45
iter:   4 05:23:51 -4598.499694  -3.96  -2.69
iter:   5 05:24:48 -4598.488191c -3.68  -2.86
iter:   6 05:25:45 -4598.483914c -4.04  -3.10
iter:   7 05:26:42 -4598.488191c -4.38  -3.22
iter:   8 05:27:41 -4598.478565c -4.43  -3.41
iter:   9 05:28:46 -4598.478432c -5.28  -3.72
iter:  10 05:29:46 -4598.478584c -5.65  -3.75
iter:  11 05:30:51 -4598.478336c -5.44  -3.85
iter:  12 05:31:58 -4598.477997c -6.02  -4.04c
iter:  13 05:32:58 -4598.477937c -6.35  -4.20c
iter:  14 05:33:58 -4598.477931c -6.71  -4.29c
iter:  15 05:34:58 -4598.477918c -7.05  -4.41c
iter:  16 05:36:09 -4598.477932c -6.71  -4.49c
iter:  17 05:37:10 -4598.477916c -7.90c -4.60c

Converged after 17 iterations.

Dipole moment: (-19.949604, -38.381953, -0.201998) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +520.940695
Potential:     -548.661222
External:        +0.000000
XC:            -4569.753504
Entropy (-ST):   -0.547075
Local:           -0.730347
--------------------------
Free energy:   -4598.751453
Extrapolated:  -4598.477916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.34281    1.91525
  0   345     -0.23612    1.77208
  0   346     -0.18254    1.63967
  0   347      0.02340    0.73439

  1   344     -0.25052    1.79959
  1   345     -0.18453    1.64548
  1   346     -0.12002    1.41776
  1   347      0.13960    0.30731


Fermi level: -0.03102

No gap

Forces in eV/Ang:
  0 Cu   -0.05482    0.06411    0.06032
  1 Cu    0.01593    0.04054    0.04080
  2 Cu    0.00018    0.05539    0.00359
  3 Cu    0.02751   -0.02014    0.00525
  4 Cu    0.02789    0.02224    0.04796
  5 Cu    0.04115    0.01498   -0.01811
  6 Cu    0.02219    0.05302    0.01471
  7 Cu   -0.02313    0.03730    0.03794
  8 Cu   -0.00977    0.00530   -0.05982
  9 Cu    0.02876   -0.07251    0.03820
 10 Cu    0.03474   -0.02167   -0.03420
 11 Cu   -0.01514   -0.03232   -0.01472
 12 Cu   -0.03596   -0.05086   -0.04727
 13 Cu    0.02314    0.01953    0.02851
 14 Cu    0.00748   -0.05179   -0.01746
 15 Cu    0.01334    0.05604    0.00742
 16 Cu   -0.01151    0.03542   -0.02472
 17 Cu    0.00292    0.02232    0.08745
 18 Cu    0.00280   -0.01212    0.00057
 19 Cu   -0.01498   -0.05999   -0.05601
 20 Cu   -0.02271   -0.02287    0.04843
 21 Cu   -0.00490   -0.02943    0.04186
 22 Cu    0.02301    0.00071   -0.01341
 23 Cu    0.03977    0.04112   -0.01839
 24 Cu   -0.02334    0.00361    0.03744
 25 Cu    0.01733   -0.02171   -0.05130
 26 Cu    0.00365   -0.01346    0.03584
 27 Cu    0.00548    0.02677   -0.00140
 28 Cu   -0.03318   -0.14758   -0.04682
 29 Cu    0.02868   -0.00317   -0.04071
 30 Cu   -0.00958    0.00887    0.01654
 31 Cu   -0.01161   -0.05082   -0.07186
 32 Cu    0.09130   -0.01365    0.04391
 33 Cu   -0.03163    0.01472    0.00889
 34 Cu   -0.01647    0.04520    0.03296
 35 Cu    0.02271   -0.02932    0.00827
 36 Cu   -0.00676    0.05203   -0.01942
 37 Cu   -0.00859   -0.03462   -0.00769
 38 Cu   -0.02744    0.04435   -0.01329
 39 Cu    0.04376   -0.04596    0.03077
 40 Cu   -0.00837   -0.02146   -0.00027
 41 Cu   -0.04437    0.09066   -0.03175
 42 Cu    0.01472    0.05800   -0.07489
 43 Cu   -0.03175   -0.09488   -0.04079
 44 Cu    0.02299   -0.03944    0.00176
 45 Cu    0.00330   -0.01867    0.01754
 46 Cu    0.00217   -0.03220   -0.05352
 47 Cu    0.01764   -0.03314   -0.01203
 48 Cu   -0.04868    0.08564    0.03540
 49 Cu    0.01804   -0.00485   -0.02994
 50 Cu    0.03085   -0.01715   -0.04293
 51 Cu   -0.00546    0.03999    0.04139
 52 Cu    0.00385   -0.00836    0.05327
 53 Cu   -0.00519   -0.02761    0.03893
 54 Cl    0.03034   -0.02293    0.14083
 55 Cl   -0.10297   -0.05340   -0.00624
 56 Cl    0.04773    0.02090   -0.00803
 57 Cl    0.04695   -0.04196    0.00553
 58 Cl   -0.01425    0.01299    0.01649
 59 Cl   -0.01497   -0.05811   -0.10898
 60 Cl    0.01437    0.02364    0.12321
 61 Cl    0.16010    0.03412   -0.05619
 62 Cl    0.01355    0.05104   -0.08928
 63 Cl    0.02921    0.02045    0.00456
 64 Cl   -0.07970   -0.02770    0.00742
 65 Cl   -0.17178   -0.02541    0.00285
 66 Cl    0.01116    0.04196   -0.03294
 67 Cl   -0.06562    0.13708   -0.04358

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.017944    1.755257    9.815605    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.661105    0.541247   11.817399    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.251165    0.544096   11.813626    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.926614    1.846249   13.680367    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.616131    0.523982   15.529960    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.215346    0.524982   15.532512    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.908303    1.830274   17.406292    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.660314    0.491815   19.331294    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.326757    0.596572   19.212380    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.639687    3.150113   11.825279    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.601632    3.141585   15.539741    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.592911    3.138504   19.319615    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.221087    1.889408    9.990622    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.863869    0.561447   11.834235    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.163959    1.843378   13.684868    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.850104    0.513400   15.533832    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.170701    1.808466   17.405744    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.883397    0.531579   19.212104    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.593316    1.872812    9.957634    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.568257    4.487441    9.977982    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.243252    3.117045   11.792004    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.873278    3.167253   11.851228    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.541608    1.843890   13.704855    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.534593    4.448658   13.680257    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.226631    3.141594   15.539229    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.853781    3.142923   15.536470    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.542576    1.825836   17.387883    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.530723    4.464493   17.365398    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.200806    3.121335   19.208272    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.744590    3.065245   19.210173    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.988154    4.481136    9.955517    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.005359    7.064780    9.981992    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.639914    5.788031   11.829932    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.235371    5.753672   11.804517    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.933336    4.440771   13.678015    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.931495    7.081494   13.678873    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.628881    5.755783   15.532626    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.221941    5.757302   15.521132    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.886846    4.439935   17.403516    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.954220    7.054113   17.408864    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.604997    5.732963   19.279815    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.212329    5.749745   19.288288    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.174130    4.481378   10.039735    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.201999    7.123145    9.986764    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.853683    5.787178   11.832611    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.167773    4.476087   13.684547    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.159812    7.085681   13.685813    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.847752    5.761523   15.536217    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.165348    4.435184   17.407162    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.160089    7.045061   17.371444    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.814636    5.768379   19.225487    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.577414    7.014394    9.965598    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.542364    7.068274   13.679310    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.521473    7.064843   17.400220    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.154582    4.333435   21.113787    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.984196    3.225139    8.131749    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.182975    5.553926    5.608840    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.702951    1.825631   21.207562    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.240595    7.228581   20.984325    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.018835    0.501885    8.363592    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.297585    5.776073    8.259653    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.623417    1.982884   23.812253    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.970377    7.133498   21.091581    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.442593    0.238840    8.037286    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.068119    5.822052    4.970471    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.661142    1.652616   24.074870    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.705728    4.299039   20.875476    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.647027    3.355385    8.352980    ( 0.0000,  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 05:38:44 -4598.523328  -3.11
iter:   2 05:39:44 -4598.520845  -4.24  -3.07
iter:   3 05:40:45 -4598.510443c -4.74  -3.08
iter:   4 05:41:44 -4598.504243c -4.63  -3.23
iter:   5 05:42:44 -4598.503130c -5.03  -3.47
iter:   6 05:43:43 -4598.502441c -5.30  -3.65
iter:   7 05:44:43 -4598.502501c -5.99  -3.79
iter:   8 05:45:44 -4598.502350c -6.00  -3.91
iter:   9 05:46:44 -4598.502354c -6.51  -4.15c
iter:  10 05:47:45 -4598.502272c -6.61  -4.22c
iter:  11 05:48:47 -4598.502282c -7.14  -4.30c
iter:  12 05:49:48 -4598.502270c -6.62  -4.43c
iter:  13 05:50:46 -4598.502266c -7.85c -4.72c

Converged after 13 iterations.

Dipole moment: (-20.939434, -38.601846, -0.202314) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +520.881237
Potential:     -548.612181
External:        +0.000000
XC:            -4569.761854
Entropy (-ST):   -0.546540
Local:           -0.736198
--------------------------
Free energy:   -4598.775535
Extrapolated:  -4598.502266

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.34320    1.91780
  0   345     -0.23342    1.77228
  0   346     -0.17902    1.63749
  0   347      0.02708    0.73031

  1   344     -0.24950    1.80277
  1   345     -0.18098    1.64328
  1   346     -0.12008    1.42950
  1   347      0.14421    0.30261


Fermi level: -0.02823

No gap

Forces in eV/Ang:
  0 Cu   -0.04951    0.04216    0.04098
  1 Cu   -0.00335    0.01735    0.02886
  2 Cu    0.00292    0.03915   -0.00394
  3 Cu    0.01816   -0.02023    0.00761
  4 Cu    0.02245    0.00682    0.03659
  5 Cu    0.03343    0.01213   -0.00686
  6 Cu    0.00681    0.03808   -0.00149
  7 Cu   -0.00842   -0.00179    0.01238
  8 Cu   -0.01146   -0.02518   -0.03011
  9 Cu    0.01620   -0.04730    0.00715
 10 Cu    0.02190   -0.01874   -0.02759
 11 Cu   -0.01520   -0.00149   -0.03037
 12 Cu   -0.01964   -0.02858   -0.04533
 13 Cu    0.01986   -0.00219    0.01006
 14 Cu    0.02080   -0.04095   -0.01593
 15 Cu    0.01556    0.03887    0.00761
 16 Cu   -0.01624    0.02130   -0.02400
 17 Cu   -0.00747    0.03421    0.04615
 18 Cu   -0.00563   -0.03549    0.00105
 19 Cu   -0.00848   -0.02909   -0.04060
 20 Cu   -0.02833   -0.00533    0.04738
 21 Cu   -0.00013   -0.02986    0.02649
 22 Cu    0.01641   -0.00035   -0.00456
 23 Cu    0.01910    0.03050   -0.01408
 24 Cu   -0.00989    0.00055    0.02365
 25 Cu    0.01594   -0.00638   -0.03061
 26 Cu    0.00554   -0.00533    0.01854
 27 Cu    0.00066    0.00364   -0.00817
 28 Cu   -0.01525   -0.08932   -0.00721
 29 Cu    0.03034    0.00089   -0.03024
 30 Cu   -0.01735    0.00633    0.01671
 31 Cu   -0.00889   -0.04129   -0.04633
 32 Cu    0.07615   -0.01027    0.02012
 33 Cu   -0.01320    0.00802   -0.00746
 34 Cu   -0.00975    0.02609    0.02076
 35 Cu    0.02065   -0.00818    0.01295
 36 Cu   -0.01351    0.03996   -0.01597
 37 Cu   -0.00376   -0.01788   -0.01059
 38 Cu   -0.02553    0.03185   -0.01935
 39 Cu    0.02638   -0.02137    0.02022
 40 Cu   -0.01827   -0.01197   -0.00576
 41 Cu   -0.02406    0.05680   -0.01386
 42 Cu    0.00570    0.02672   -0.05583
 43 Cu   -0.00022   -0.04236   -0.03317
 44 Cu    0.01817   -0.03812   -0.00383
 45 Cu    0.01429   -0.01794    0.02043
 46 Cu    0.00808   -0.01887   -0.03790
 47 Cu    0.01649   -0.01268   -0.00304
 48 Cu   -0.02881    0.05333    0.01637
 49 Cu    0.01246    0.01323   -0.02942
 50 Cu    0.02263   -0.00355   -0.02362
 51 Cu   -0.01400    0.03602    0.04160
 52 Cu    0.00825   -0.00819    0.03455
 53 Cu    0.00140   -0.01019    0.03233
 54 Cl    0.02755   -0.02383    0.07262
 55 Cl   -0.09621   -0.04525    0.00583
 56 Cl   -0.09872    0.00245    0.04536
 57 Cl    0.02866   -0.01624    0.04813
 58 Cl    0.01124   -0.00228   -0.01206
 59 Cl   -0.02668   -0.05561   -0.05390
 60 Cl   -0.02835   -0.01212    0.10120
 61 Cl    0.11639    0.02821   -0.04975
 62 Cl    0.02031    0.02577   -0.04329
 63 Cl    0.00362    0.04497    0.01694
 64 Cl    0.06781   -0.00332   -0.03517
 65 Cl   -0.13106   -0.02253    0.00213
 66 Cl    0.00650    0.04086   -0.02002
 67 Cl   -0.02545    0.09443   -0.01903

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.010604    1.773477    9.827775    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.666560    0.543604   11.816408    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.255403    0.549861   11.817256    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.934273    1.847097   13.683328    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.621566    0.529042   15.536659    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.224069    0.522614   15.530272    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.913569    1.836755   17.407459    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.656169    0.507772   19.334146    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.327031    0.598671   19.200774    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.645827    3.136983   11.830877    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.605179    3.145640   15.538827    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.585983    3.128862   19.322801    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.214737    1.878026    9.977526    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.871661    0.564205   11.832454    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.166584    1.835802   13.685555    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.854501    0.515661   15.533420    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.172675    1.814473   17.405373    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.886787    0.532745   19.219109    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.598142    1.870475    9.946585    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.565941    4.477206    9.966579    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.249991    3.116294   11.791023    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.875799    3.163173   11.849698    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.546437    1.843448   13.702153    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.539457    4.450350   13.677484    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.226066    3.142942   15.543822    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.854429    3.137747   15.531156    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.546182    1.823191   17.389596    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.525245    4.470244   17.369297    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.188431    3.115325   19.210752    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.736680    3.065541   19.206180    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.987214    4.474191    9.950507    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.005838    7.059971    9.959644    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.650932    5.783550   11.836063    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.231049    5.755459   11.802812    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.935553    4.443680   13.681497    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.936705    7.077422   13.679477    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.631698    5.760906   15.529089    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.222018    5.753458   15.522739    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.881106    4.446425   17.410647    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.961439    7.050512   17.416373    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.605469    5.725214   19.288569    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.204161    5.759240   19.304005    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.180707    4.483559   10.046261    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.203224    7.111493    9.998031    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.852686    5.782784   11.836166    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.169450    4.470319   13.680307    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.162372    7.081079   13.677727    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.850340    5.753645   15.531115    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.157751    4.443349   17.409394    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.168714    7.039815   17.370277    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.813034    5.770135   19.216467    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.581041    7.016377    9.974231    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.541753    7.069560   13.685469    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.521850    7.063606   17.400776    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.166555    4.327617   21.129843    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.956123    3.216074    8.122475    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.193423    5.555671    5.619249    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.710743    1.825944   21.213670    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.227082    7.230117   20.975378    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.012358    0.486509    8.334230    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.273565    5.790815    8.278840    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.625030    1.987399   23.795848    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.970412    7.140867   21.088757    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.449016    0.250543    8.050540    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.063698    5.818114    4.977328    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.660887    1.652096   24.063740    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.718449    4.306392   20.860836    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.609739    3.374512    8.340326    ( 0.0000,  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 05:52:19 -4598.622721  -2.71
iter:   2 05:53:23 -4598.645735  -3.50  -2.76
iter:   3 05:54:28 -4598.534252c -4.12  -2.71
iter:   4 05:55:32 -4598.521374c -4.38  -3.03
iter:   5 05:56:32 -4598.519314c -4.44  -3.24
iter:   6 05:57:32 -4598.517693c -4.94  -3.44
iter:   7 05:58:39 -4598.517361c -5.60  -3.57
iter:   8 05:59:48 -4598.517205c -5.79  -3.72
iter:   9 06:01:05 -4598.517152c -6.30  -3.91
iter:  10 06:02:04 -4598.517125c -6.49  -4.08c
iter:  11 06:03:04 -4598.517076c -6.76  -4.17c
iter:  12 06:04:04 -4598.517105c -6.90  -4.24c
iter:  13 06:05:05 -4598.517084c -7.10  -4.35c
iter:  14 06:06:04 -4598.517061c -7.03  -4.51c
iter:  15 06:07:05 -4598.517048c -7.69c -4.74c

Converged after 15 iterations.

Dipole moment: (-22.526158, -38.901984, -0.203838) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +520.816892
Potential:     -548.529911
External:        +0.000000
XC:            -4569.788382
Entropy (-ST):   -0.545849
Local:           -0.742722
--------------------------
Free energy:   -4598.789972
Extrapolated:  -4598.517048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.34486    1.92186
  0   345     -0.22995    1.77260
  0   346     -0.17408    1.63360
  0   347      0.03186    0.72494

  1   344     -0.24848    1.80736
  1   345     -0.17622    1.63994
  1   346     -0.12042    1.44552
  1   347      0.15051    0.29581


Fermi level: -0.02460

No gap

Forces in eV/Ang:
  0 Cu   -0.03423   -0.00336    0.01128
  1 Cu   -0.02909   -0.02350    0.01176
  2 Cu    0.00638    0.00839   -0.01777
  3 Cu    0.00610   -0.02298    0.01636
  4 Cu    0.01631   -0.01772    0.02408
  5 Cu    0.02198    0.00892    0.01508
  6 Cu   -0.01708    0.01487   -0.02635
  7 Cu    0.01892   -0.06765   -0.02848
  8 Cu   -0.01473   -0.07003    0.01565
  9 Cu   -0.00532   -0.00373   -0.03804
 10 Cu    0.00188   -0.01464   -0.01299
 11 Cu   -0.01258    0.05117   -0.05694
 12 Cu    0.00074    0.00474   -0.04282
 13 Cu    0.01039   -0.03810   -0.02145
 14 Cu    0.03917   -0.02261   -0.00723
 15 Cu    0.01803    0.01375    0.01123
 16 Cu   -0.02439    0.00058   -0.02425
 17 Cu   -0.02666    0.05661   -0.02105
 18 Cu   -0.01902   -0.06867    0.00190
 19 Cu    0.00535    0.01560   -0.01647
 20 Cu   -0.03183    0.02204    0.04478
 21 Cu    0.00457   -0.02863    0.00195
 22 Cu    0.00892   -0.00092    0.01335
 23 Cu   -0.00968    0.01513   -0.00533
 24 Cu    0.01339   -0.00409    0.01070
 25 Cu    0.01300    0.01886    0.00491
 26 Cu    0.00697    0.00949   -0.01107
 27 Cu   -0.01057   -0.03126   -0.01626
 28 Cu    0.01609    0.00119    0.05244
 29 Cu    0.02818    0.00954   -0.01193
 30 Cu   -0.03018    0.01254    0.01492
 31 Cu   -0.00991   -0.02933   -0.00946
 32 Cu    0.04505   -0.00284   -0.02223
 33 Cu    0.02400   -0.00105   -0.03212
 34 Cu    0.00317   -0.00198    0.00822
 35 Cu    0.01834    0.02376    0.02402
 36 Cu   -0.02466    0.01996   -0.00419
 37 Cu    0.00673    0.00749   -0.00618
 38 Cu   -0.01758    0.01235   -0.02738
 39 Cu    0.00025    0.01375    0.00376
 40 Cu   -0.03214    0.00042   -0.01545
 41 Cu    0.01170    0.00629    0.01163
 42 Cu   -0.01292   -0.01367   -0.03026
 43 Cu    0.04779    0.03202   -0.01946
 44 Cu    0.00980   -0.03452   -0.01463
 45 Cu    0.02630   -0.01486    0.02791
 46 Cu    0.01407    0.00028   -0.01149
 47 Cu    0.01229    0.01861    0.01705
 48 Cu   -0.00033    0.00227   -0.01416
 49 Cu    0.00081    0.04220   -0.02977
 50 Cu    0.00493    0.01517    0.00413
 51 Cu   -0.02468    0.03024    0.04663
 52 Cu    0.01956   -0.01144    0.00483
 53 Cu    0.01438    0.01379    0.02071
 54 Cl    0.02997   -0.02570   -0.02462
 55 Cl   -0.07753   -0.03584    0.03359
 56 Cl   -0.32847   -0.02763    0.11662
 57 Cl    0.00812    0.02019    0.10268
 58 Cl    0.03689   -0.02709   -0.04239
 59 Cl   -0.02712   -0.03947    0.02636
 60 Cl   -0.05372   -0.06718    0.06806
 61 Cl    0.05842    0.02047   -0.03908
 62 Cl    0.02879   -0.00662    0.02152
 63 Cl   -0.03732    0.09701    0.00369
 64 Cl    0.29660    0.03136   -0.11603
 65 Cl   -0.07301   -0.01480    0.00031
 66 Cl    0.00411    0.03606    0.00558
 67 Cl    0.02711    0.05086   -0.00916

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.009345    1.775519    9.806295    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.683836    0.545727   11.811129    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.263937    0.560170   11.818364    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.944191    1.848475   13.688605    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.628828    0.532661   15.543037    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.234182    0.521687   15.527689    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.920049    1.841514   17.403252    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.653490    0.509337   19.329931    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.323098    0.597366   19.194179    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.655760    3.127773   11.831006    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.611781    3.148870   15.537013    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.592777    3.125335   19.316492    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.218703    1.874847    9.968274    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.893185    0.566332   11.836111    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.178042    1.830308   13.683678    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.860287    0.520080   15.531770    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.175561    1.819233   17.400690    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.884038    0.535976   19.218255    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.605641    1.866486    9.952529    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.563166    4.472304    9.957840    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.249309    3.117823   11.786352    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.878221    3.161997   11.853452    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.552217    1.845151   13.698038    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.543699    4.454882   13.673037    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.233439    3.143517   15.547767    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.860848    3.136113   15.523373    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.554655    1.820885   17.387780    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.532124    4.472877   17.369414    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.192793    3.111024   19.211017    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.744962    3.061859   19.199455    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.979159    4.469099    9.938837    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.033329    7.059720    9.938163    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.675322    5.782254   11.839410    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.236270    5.756278   11.794422    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.942876    4.446580   13.685959    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.950030    7.077802   13.682004    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.635592    5.767758   15.525674    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.227619    5.751449   15.524658    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882543    4.450623   17.408539    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.966724    7.049443   17.416637    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.606375    5.715811   19.285554    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.201519    5.767196   19.307891    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.184051    4.487675   10.066106    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.233854    7.111104   10.023836    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.857111    5.781559   11.840109    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.177871    4.468233   13.677804    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.171793    7.080310   13.668607    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.857757    5.750460   15.525433    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.157491    4.451114   17.409995    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.172482    7.038705   17.365688    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.813549    5.775897   19.216797    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.609499    7.023711    9.971966    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.546924    7.071443   13.690359    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.524731    7.062204   17.403557    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.180397    4.323130   21.126825    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.858004    3.196531    8.128038    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.206451    5.566214    5.641329    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.723905    1.822330   21.219507    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.251388    7.236720   20.974813    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.911609    0.475780    8.348232    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.157591    5.804988    8.333471    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.656678    1.943501   23.770872    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.996320    7.137209   21.074930    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.295616    0.241278    8.044473    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.096412    5.749425    4.961910    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.658272    1.712922   24.070391    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.733214    4.308230   20.847318    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.541661    3.407934    8.326065    ( 0.0000,  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 06:08:38 -4598.694685  -2.13
iter:   2 06:09:37 -4598.659449  -3.18  -2.60
iter:   3 06:10:36 -4598.586026c -3.88  -2.63
iter:   4 06:11:35 -4598.550738c -4.12  -2.77
iter:   5 06:12:34 -4598.541131c -3.93  -2.97
iter:   6 06:13:33 -4598.541776c -4.01  -3.17
iter:   7 06:14:31 -4598.540627c -5.01  -3.41
iter:   8 06:15:29 -4598.535332c -4.57  -3.53
iter:   9 06:16:38 -4598.535716c -5.24  -3.78
iter:  10 06:17:46 -4598.535871c -5.93  -3.83
iter:  11 06:18:46 -4598.535158c -5.81  -3.88
iter:  12 06:19:47 -4598.535058c -6.25  -4.14c
iter:  13 06:20:49 -4598.535065c -6.51  -4.23c
iter:  14 06:21:50 -4598.535055c -6.53  -4.28c
iter:  15 06:22:50 -4598.535046c -7.64c -4.60c

Converged after 15 iterations.

Dipole moment: (-25.235647, -38.630706, -0.240629) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +520.739125
Potential:     -548.504946
External:        +0.000000
XC:            -4569.750860
Entropy (-ST):   -0.541533
Local:           -0.747598
--------------------------
Free energy:   -4598.805813
Extrapolated:  -4598.535046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.33156    1.92521
  0   345     -0.21971    1.78747
  0   346     -0.15755    1.63751
  0   347      0.04971    0.72493

  1   344     -0.22656    1.80014
  1   345     -0.15663    1.63476
  1   346     -0.11166    1.48117
  1   347      0.17491    0.27966


Fermi level: -0.00676

No gap

Forces in eV/Ang:
  0 Cu   -0.03760   -0.03188   -0.00223
  1 Cu   -0.03299   -0.05071   -0.01539
  2 Cu   -0.00986   -0.03505   -0.01094
  3 Cu   -0.00272   -0.01927    0.01360
  4 Cu    0.01852   -0.03441    0.00517
  5 Cu    0.00893    0.00379    0.02531
  6 Cu   -0.01973   -0.00102   -0.02061
  7 Cu    0.02566   -0.03972   -0.01105
  8 Cu    0.00539   -0.04516   -0.00873
  9 Cu   -0.02267    0.02869   -0.04177
 10 Cu   -0.01069   -0.00730    0.00094
 11 Cu   -0.00984    0.02546   -0.02204
 12 Cu    0.00966    0.02822   -0.02635
 13 Cu    0.01639   -0.04317   -0.02319
 14 Cu    0.04152    0.00425    0.00676
 15 Cu    0.02154   -0.00553    0.00422
 16 Cu   -0.01346   -0.01157   -0.01684
 17 Cu   -0.02482    0.03947   -0.04490
 18 Cu   -0.06760   -0.00948    0.01134
 19 Cu   -0.01353   -0.01480   -0.00909
 20 Cu   -0.00988    0.04682    0.03175
 21 Cu   -0.00162   -0.03337   -0.01749
 22 Cu    0.01163   -0.00202    0.02565
 23 Cu   -0.01532   -0.00009    0.00509
 24 Cu    0.02488   -0.00086   -0.00747
 25 Cu    0.00779    0.03579    0.02259
 26 Cu   -0.01740    0.02141   -0.01509
 27 Cu   -0.02529   -0.04461   -0.01184
 28 Cu    0.02720    0.02665    0.03098
 29 Cu    0.01652    0.03480    0.00240
 30 Cu   -0.02742    0.01479    0.01367
 31 Cu   -0.01253   -0.00813   -0.01864
 32 Cu    0.00431   -0.00813   -0.04368
 33 Cu    0.04701   -0.00281   -0.01001
 34 Cu    0.00812   -0.02186   -0.00639
 35 Cu    0.01513    0.02921    0.02389
 36 Cu   -0.01810   -0.00130   -0.00152
 37 Cu    0.01351    0.02218   -0.00041
 38 Cu    0.00260   -0.00694   -0.02313
 39 Cu   -0.02024    0.03331   -0.00687
 40 Cu   -0.03477    0.03187   -0.01699
 41 Cu    0.02828   -0.03680    0.01188
 42 Cu   -0.02403   -0.02136   -0.01802
 43 Cu   -0.00436   -0.01926   -0.00241
 44 Cu    0.02330   -0.00655    0.00287
 45 Cu    0.02444   -0.01058    0.01451
 46 Cu    0.01584    0.01104    0.00570
 47 Cu   -0.00114    0.03628    0.02563
 48 Cu    0.01544   -0.03478   -0.04817
 49 Cu   -0.00017    0.05489   -0.01724
 50 Cu   -0.00727   -0.00301   -0.00223
 51 Cu   -0.07432    0.10376   -0.02271
 52 Cu    0.02830   -0.01374   -0.02563
 53 Cu    0.02252    0.02404   -0.00801
 54 Cl    0.04333   -0.00859   -0.02718
 55 Cl   -0.05029   -0.04135    0.11698
 56 Cl    0.02384    0.01830   -0.02214
 57 Cl   -0.00053    0.03940    0.04222
 58 Cl    0.02901   -0.04560    0.01143
 59 Cl    0.00432   -0.00747   -0.04791
 60 Cl   -0.03754   -0.08947    0.03580
 61 Cl   -0.30512   -0.02065    0.00794
 62 Cl    0.03785   -0.01635    0.03507
 63 Cl    0.02604    0.07223    0.18413
 64 Cl   -0.05983   -0.00493    0.01501
 65 Cl    0.30016    0.02749   -0.06061
 66 Cl    0.00966    0.02642    0.02751
 67 Cl    0.01948    0.01987   -0.03310

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.000302    1.782181    9.824772    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.683300    0.542428   11.812327    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.272109    0.561487   11.822931    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.947318    1.847114   13.693434    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.631798    0.532570   15.545391    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.239008    0.521360   15.529261    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.919211    1.847182   17.396375    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.639146    0.509967   19.325574    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.304326    0.587607   19.180702    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.651491    3.123196   11.830098    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.614626    3.152954   15.536473    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.601843    3.127970   19.311018    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.214909    1.871681    9.956274    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.901107    0.563439   11.830172    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.183825    1.827509   13.686501    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.865310    0.519986   15.534004    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.176749    1.821458   17.396737    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.864275    0.546638   19.211340    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.598402    1.861001    9.944744    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.549960    4.471538    9.959364    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.248770    3.121289   11.793038    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.875984    3.153402   11.850155    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.557633    1.844482   13.701930    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.544741    4.455430   13.673357    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.236943    3.145240   15.547659    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.863831    3.138334   15.525570    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.555371    1.822841   17.383413    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.527886    4.473015   17.366628    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.204443    3.109120   19.212834    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.757059    3.072279   19.189043    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.962021    4.460803    9.944379    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.044258    7.051503    9.927457    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.680725    5.780299   11.836100    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.237750    5.755173   11.793654    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.944424    4.446319   13.685628    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.954113    7.080821   13.684238    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.635921    5.770181   15.522683    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.228309    5.753142   15.522762    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.883982    4.456710   17.410669    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.964022    7.051197   17.420256    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.599270    5.717840   19.291141    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.200746    5.770348   19.321805    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.176499    4.479069   10.068118    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.250546    7.103753   10.029938    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.860719    5.774856   11.845930    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.181238    4.463484   13.678374    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.177765    7.080188   13.666528    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.860096    5.751536   15.524627    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.160825    4.454170   17.404221    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.172943    7.041546   17.360569    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809787    5.779272   19.206283    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.616687    7.032009    9.995687    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.550892    7.071281   13.690604    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.520396    7.063819   17.400062    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.189370    4.308730   21.127396    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.845078    3.194412    8.133815    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.192436    5.573350    5.660950    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.725852    1.827397   21.227266    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.241483    7.227386   20.964435    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.917114    0.457909    8.333112    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.144687    5.794550    8.348074    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.640494    1.960095   23.755098    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.009977    7.147953   21.071422    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.324636    0.256030    8.078682    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.082658    5.753779    4.961633    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.662393    1.696258   24.050789    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.750545    4.323557   20.838367    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.528629    3.406537    8.316575    ( 0.0000,  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 06:24:24 -4598.618233  -2.70
iter:   2 06:25:23 -4598.581295  -3.91  -2.83
iter:   3 06:26:24 -4598.577457c -4.36  -2.93
iter:   4 06:27:25 -4598.559550c -4.29  -3.01
iter:   5 06:28:25 -4598.554537c -4.47  -3.18
iter:   6 06:29:25 -4598.552362c -4.72  -3.45
iter:   7 06:30:24 -4598.552961c -5.47  -3.60
iter:   8 06:31:25 -4598.552140c -5.46  -3.68
iter:   9 06:32:24 -4598.551878c -5.95  -3.97
iter:  10 06:33:23 -4598.551853c -5.84  -4.08c
iter:  11 06:34:22 -4598.551878c -6.61  -4.21c
iter:  12 06:35:28 -4598.551809c -7.21  -4.30c
iter:  13 06:36:38 -4598.551764c -6.61  -4.40c
iter:  14 06:37:38 -4598.551763c -7.10  -4.57c
iter:  15 06:38:40 -4598.551762c -7.94c -4.78c

Converged after 15 iterations.

Dipole moment: (-26.116875, -39.316673, -0.251773) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +521.831751
Potential:     -549.316179
External:        +0.000000
XC:            -4570.052617
Entropy (-ST):   -0.543047
Local:           -0.743193
--------------------------
Free energy:   -4598.823285
Extrapolated:  -4598.551762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.32718    1.92505
  0   345     -0.21634    1.78898
  0   346     -0.15429    1.64016
  0   347      0.05194    0.73388

  1   344     -0.22167    1.79883
  1   345     -0.15130    1.63126
  1   346     -0.10820    1.48385
  1   347      0.17829    0.28154


Fermi level: -0.00260

No gap

Forces in eV/Ang:
  0 Cu   -0.00368   -0.01113    0.01673
  1 Cu   -0.03303   -0.03412    0.00105
  2 Cu   -0.00807   -0.03433   -0.00187
  3 Cu   -0.00442   -0.01505   -0.00868
  4 Cu    0.01517   -0.03152   -0.00366
  5 Cu   -0.00055    0.00568    0.01104
  6 Cu   -0.01055   -0.00406    0.00839
  7 Cu    0.02405    0.01059    0.03777
  8 Cu    0.02346    0.00442   -0.01141
  9 Cu   -0.01844    0.02619   -0.02456
 10 Cu   -0.00742   -0.01578    0.00046
 11 Cu   -0.00456   -0.01177    0.01567
 12 Cu   -0.00398    0.01513   -0.01666
 13 Cu    0.01057   -0.02807   -0.00715
 14 Cu    0.02066    0.01383    0.00042
 15 Cu    0.01413   -0.00086   -0.00859
 16 Cu   -0.00879   -0.01267   -0.00650
 17 Cu    0.00469    0.00032   -0.00357
 18 Cu   -0.04028   -0.01522    0.02887
 19 Cu    0.00597    0.00231   -0.00207
 20 Cu   -0.01097    0.02524    0.01760
 21 Cu   -0.00673   -0.02605   -0.00459
 22 Cu    0.01250   -0.00319    0.01576
 23 Cu   -0.00683   -0.01112    0.00548
 24 Cu    0.01357    0.00014   -0.01839
 25 Cu    0.00585    0.02965    0.00869
 26 Cu   -0.02932    0.02460    0.00685
 27 Cu   -0.01216   -0.02903   -0.00417
 28 Cu    0.01510   -0.00504   -0.00915
 29 Cu    0.01523    0.03476    0.01794
 30 Cu    0.00236    0.02759    0.00274
 31 Cu   -0.03134    0.00224   -0.00680
 32 Cu   -0.00328   -0.01569   -0.01539
 33 Cu    0.03625   -0.00296    0.01233
 34 Cu    0.00245   -0.01669   -0.00782
 35 Cu    0.00669    0.00916    0.00713
 36 Cu   -0.00689   -0.00653    0.00465
 37 Cu    0.00817    0.02135    0.00447
 38 Cu    0.01423   -0.01067   -0.01597
 39 Cu   -0.02435    0.02074   -0.00430
 40 Cu   -0.01791    0.04641   -0.02705
 41 Cu    0.01425   -0.04391   -0.01091
 42 Cu   -0.02165   -0.01421   -0.01622
 43 Cu   -0.04106   -0.01979   -0.03467
 44 Cu    0.02706    0.00114   -0.00451
 45 Cu    0.01291   -0.00032    0.00171
 46 Cu    0.01511    0.00813    0.01018
 47 Cu   -0.00892    0.03298    0.02005
 48 Cu    0.01441   -0.02728   -0.03715
 49 Cu    0.00075    0.04103   -0.00495
 50 Cu    0.00335   -0.03154   -0.01463
 51 Cu   -0.02772    0.04253   -0.00714
 52 Cu    0.02815   -0.00902   -0.03176
 53 Cu    0.01472    0.01229   -0.00964
 54 Cl    0.04432    0.01837    0.01640
 55 Cl   -0.02770   -0.05557    0.08896
 56 Cl    0.13628    0.02478   -0.06782
 57 Cl    0.00382    0.02973   -0.03297
 58 Cl    0.00823   -0.02349    0.05654
 59 Cl    0.00885    0.00043   -0.02527
 60 Cl   -0.00996   -0.07385    0.01713
 61 Cl   -0.06710    0.00443   -0.01719
 62 Cl    0.03058   -0.01021    0.00944
 63 Cl   -0.02356    0.07591    0.06466
 64 Cl   -0.16826   -0.02091    0.05742
 65 Cl    0.06162    0.00315   -0.01196
 66 Cl    0.01241    0.00926    0.03575
 67 Cl    0.01341    0.04080   -0.03239

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.993030    1.785442    9.836948    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.673821    0.538034   11.815247    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.272825    0.557878   11.824352    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.948696    1.843065   13.693164    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.637230    0.527328   15.545436    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.242436    0.522754   15.531388    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.915424    1.849537   17.395374    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.644814    0.508033   19.332174    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.305474    0.579053   19.172539    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.647792    3.125528   11.824948    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.615089    3.150426   15.534628    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.597580    3.129165   19.313057    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.211399    1.873097    9.949819    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.900304    0.558116   11.826472    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.189140    1.827407   13.687622    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.872291    0.520602   15.534966    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.176904    1.820293   17.393924    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.863701    0.552809   19.207395    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.587828    1.854351    9.946359    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.550331    4.473824    9.961738    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.248421    3.125399   11.801515    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.876492    3.146319   11.848751    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.562725    1.843574   13.707624    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.546353    4.455032   13.674492    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.238224    3.145850   15.544342    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.866018    3.143307   15.528535    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.551327    1.826787   17.380668    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.519989    4.468695   17.363034    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.204796    3.105076   19.213775    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.758902    3.082122   19.184445    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.960754    4.462724    9.951668    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.037251    7.047647    9.925033    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.682291    5.777711   11.832171    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.243742    5.755480   11.796022    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.945242    4.444275   13.683823    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.955668    7.083571   13.686313    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.635405    5.770521   15.521288    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.229106    5.756030   15.520074    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882075    4.458017   17.409362    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.964512    7.053408   17.421889    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.592490    5.726815   19.290271    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.202555    5.765330   19.325230    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.174811    4.473129   10.060814    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.243412    7.099637   10.023402    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.868067    5.770489   11.845381    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.184905    4.461610   13.680793    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.182095    7.080749   13.667591    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.860252    5.756563   15.528659    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.162293    4.452132   17.397024    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.177419    7.048294   17.355570    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.808933    5.775272   19.197409    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.606838    7.043546   10.007987    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.557636    7.069049   13.686289    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.522863    7.066163   17.397460    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.196275    4.304223   21.127636    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.842074    3.186315    8.147510    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.189862    5.569259    5.653005    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.727487    1.832438   21.230601    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.245898    7.220613   20.967580    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.918045    0.451935    8.326217    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.137144    5.781479    8.347959    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.633986    1.970037   23.751602    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.019574    7.152703   21.070932    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.326634    0.272884    8.093135    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.072776    5.758253    4.962529    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.664990    1.687735   24.050684    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.752912    4.328399   20.841047    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.536180    3.417644    8.309640    ( 0.0000,  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 06:40:17 -4598.678037  -3.00
iter:   2 06:41:18 -4598.666085  -3.59  -2.78
iter:   3 06:42:27 -4598.574316c -4.19  -2.77
iter:   4 06:43:27 -4598.565623c -4.64  -3.15
iter:   5 06:44:27 -4598.565079c -4.77  -3.35
iter:   6 06:45:29 -4598.563768c -5.19  -3.55
iter:   7 06:46:31 -4598.563977c -5.86  -3.72
iter:   8 06:47:33 -4598.564169c -5.95  -3.82
iter:   9 06:48:36 -4598.563966c -5.87  -3.92
iter:  10 06:49:44 -4598.563816c -6.32  -3.92
iter:  11 06:50:44 -4598.563705c -6.55  -4.18c
iter:  12 06:51:47 -4598.563693c -7.01  -4.41c
iter:  13 06:52:49 -4598.563699c -6.71  -4.51c
iter:  14 06:53:51 -4598.563689c -7.65c -4.71c

Converged after 14 iterations.

Dipole moment: (-26.160974, -39.728149, -0.257753) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +522.490645
Potential:     -549.819950
External:        +0.000000
XC:            -4570.219571
Entropy (-ST):   -0.543780
Local:           -0.742923
--------------------------
Free energy:   -4598.835579
Extrapolated:  -4598.563689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.32577    1.92408
  0   345     -0.21806    1.79234
  0   346     -0.15472    1.64165
  0   347      0.05044    0.74119

  1   344     -0.21936    1.79475
  1   345     -0.15174    1.63281
  1   346     -0.10710    1.47991
  1   347      0.17777    0.28298


Fermi level: -0.00252

No gap

Forces in eV/Ang:
  0 Cu    0.00482    0.02031    0.03129
  1 Cu   -0.01473   -0.00097    0.00405
  2 Cu   -0.00817   -0.01218    0.01410
  3 Cu   -0.00592   -0.00641   -0.02025
  4 Cu    0.00950   -0.00950   -0.01164
  5 Cu   -0.00591    0.00757   -0.00857
  6 Cu    0.00051   -0.00821    0.01916
  7 Cu    0.01217    0.01631    0.03368
  8 Cu    0.00719    0.00706    0.03011
  9 Cu   -0.00767   -0.00200    0.00145
 10 Cu    0.00613   -0.01356    0.00017
 11 Cu    0.00486   -0.00661    0.00692
 12 Cu   -0.01314   -0.00682   -0.02057
 13 Cu    0.00125   -0.01620   -0.00163
 14 Cu   -0.00107    0.01320   -0.00528
 15 Cu   -0.00053    0.00925   -0.01278
 16 Cu   -0.00501   -0.00565    0.00955
 17 Cu    0.01475   -0.00211    0.02315
 18 Cu   -0.00537   -0.01731    0.05024
 19 Cu    0.00736    0.01490    0.00651
 20 Cu   -0.00661   -0.00354   -0.00389
 21 Cu   -0.00863   -0.00927    0.00036
 22 Cu    0.00667   -0.00586   -0.00680
 23 Cu    0.01007   -0.00846    0.00586
 24 Cu   -0.00327   -0.00107   -0.01782
 25 Cu   -0.00094    0.01108   -0.00871
 26 Cu   -0.00508    0.01953    0.01662
 27 Cu    0.00804    0.00382    0.00220
 28 Cu    0.00629   -0.01452   -0.01012
 29 Cu    0.01146    0.01503    0.01985
 30 Cu    0.01150    0.01556   -0.01707
 31 Cu   -0.02741    0.01065   -0.00184
 32 Cu   -0.00587   -0.00276    0.00155
 33 Cu    0.00712    0.00007    0.01617
 34 Cu   -0.00411   -0.00269   -0.00044
 35 Cu    0.00644   -0.01614   -0.01035
 36 Cu    0.00765   -0.00918    0.00609
 37 Cu    0.00332    0.00698    0.00807
 38 Cu    0.01693   -0.00874   -0.00270
 39 Cu   -0.00540    0.00420    0.00026
 40 Cu   -0.00072    0.02515   -0.03212
 41 Cu   -0.00103   -0.02547   -0.02834
 42 Cu   -0.01456   -0.00761    0.00107
 43 Cu   -0.03430   -0.01746   -0.03455
 44 Cu    0.01673    0.00077   -0.00869
 45 Cu   -0.00520    0.00812   -0.00973
 46 Cu    0.01101   -0.00086    0.01040
 47 Cu   -0.01040    0.01494    0.00157
 48 Cu    0.01119   -0.00022   -0.00904
 49 Cu   -0.00253    0.00919    0.00764
 50 Cu    0.00249   -0.01574    0.00325
 51 Cu    0.00612   -0.01947   -0.02114
 52 Cu    0.01347   -0.00194   -0.01456
 53 Cu   -0.00395   -0.00939    0.00438
 54 Cl    0.03964    0.01033    0.02833
 55 Cl   -0.03531   -0.04073    0.03483
 56 Cl    0.00261    0.01196   -0.01452
 57 Cl    0.01862    0.01016   -0.04463
 58 Cl    0.01008    0.01306    0.00143
 59 Cl   -0.00414   -0.00245   -0.00803
 60 Cl   -0.04906   -0.01949    0.01236
 61 Cl    0.04936    0.02444   -0.03833
 62 Cl    0.02416    0.00415   -0.01939
 63 Cl   -0.01863    0.02876    0.01648
 64 Cl   -0.02726   -0.00217    0.00647
 65 Cl   -0.05478   -0.01676    0.00481
 66 Cl    0.00944    0.00338    0.01033
 67 Cl    0.01286    0.03637   -0.02060

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.986922    1.792319    9.843103    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.672333    0.534083   11.813749    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.277244    0.556142   11.828684    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.954590    1.839354   13.691620    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.647384    0.522227   15.546065    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.248980    0.524909   15.531206    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.914258    1.853488   17.395782    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.650532    0.509943   19.340045    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.306336    0.572665   19.166923    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.648500    3.124493   11.820135    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.619291    3.147836   15.532170    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.597028    3.128361   19.314042    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.208616    1.873084    9.938511    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.910960    0.552588   11.823768    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.200298    1.826454   13.687177    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.881554    0.523408   15.533332    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.178214    1.819505   17.391682    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.863952    0.558488   19.204885    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.580609    1.845575    9.957571    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.549126    4.474777    9.961289    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.248099    3.130650   11.805098    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.876737    3.138264   11.848857    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.571547    1.842822   13.710409    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.551696    4.455073   13.674225    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.242815    3.147021   15.540019    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.871156    3.147953   15.527441    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.550245    1.832389   17.379211    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.516366    4.466238   17.360766    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.207907    3.100267   19.213637    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.764486    3.090590   19.181635    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.957498    4.463418    9.947341    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.041431    7.046351    9.910233    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.693966    5.775362   11.828488    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.252876    5.756149   11.795883    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.949178    4.443014   13.683438    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.964669    7.084152   13.687706    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.637981    5.772174   15.519024    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.233468    5.758321   15.519395    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.883449    4.459718   17.407628    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.966576    7.055399   17.423032    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.586157    5.734058   19.284251    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.203442    5.761137   19.327494    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.173312    4.467300   10.066280    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.246038    7.091746   10.028439    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.879694    5.766298   11.845849    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.191677    4.460039   13.679656    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.192289    7.080954   13.666018    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.862084    5.761722   15.530570    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.165469    4.451909   17.388300    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.182974    7.055626   17.350433    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.807818    5.772359   19.188321    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.610904    7.055628   10.014561    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.568648    7.067066   13.681234    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.526055    7.067994   17.395858    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.215607    4.299452   21.129052    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.786673    3.163703    8.169083    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.197519    5.571944    5.659494    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.737218    1.837628   21.230694    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.260053    7.217680   20.968888    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.868514    0.441751    8.322065    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.063254    5.774981    8.376132    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.642190    1.960091   23.725855    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.044707    7.156256   21.063267    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.255029    0.287900    8.110663    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.077169    5.727851    4.965900    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.667777    1.708493   24.045019    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.766270    4.336047   20.837402    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.504984    3.445954    8.293359    ( 0.0000,  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 06:55:26 -4598.688016  -2.64
iter:   2 06:56:27 -4598.697368  -3.42  -2.72
iter:   3 06:57:29 -4598.586702c -4.11  -2.71
iter:   4 06:58:31 -4598.576745c -4.26  -3.07
iter:   5 06:59:34 -4598.575935c -4.76  -3.27
iter:   6 07:00:36 -4598.574735c -5.44  -3.39
iter:   7 07:01:52 -4598.574878c -5.07  -3.46
iter:   8 07:02:53 -4598.575100c -5.49  -3.70
iter:   9 07:03:54 -4598.574577c -5.45  -3.72
iter:  10 07:04:57 -4598.574127c -6.14  -3.80
iter:  11 07:05:59 -4598.573958c -6.73  -4.01c
iter:  12 07:07:00 -4598.573896c -6.33  -4.20c
iter:  13 07:08:04 -4598.573888c -7.02  -4.43c
iter:  14 07:09:06 -4598.573863c -7.10  -4.56c
iter:  15 07:10:09 -4598.573876c -7.47c -4.69c

Converged after 15 iterations.

Dipole moment: (-27.635053, -39.984891, -0.282338) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +523.777940
Potential:     -550.814111
External:        +0.000000
XC:            -4570.520660
Entropy (-ST):   -0.542196
Local:           -0.745948
--------------------------
Free energy:   -4598.844974
Extrapolated:  -4598.573876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.31461    1.92486
  0   345     -0.21146    1.80260
  0   346     -0.14446    1.64746
  0   347      0.06132    0.74758

  1   344     -0.20420    1.78930
  1   345     -0.13787    1.62790
  1   346     -0.09704    1.48826
  1   347      0.19202    0.27814


Fermi level: 0.00972

No gap

Forces in eV/Ang:
  0 Cu    0.00919    0.02078    0.03653
  1 Cu    0.00588    0.02089   -0.00191
  2 Cu   -0.00854   -0.00119    0.02361
  3 Cu   -0.00656    0.00951   -0.02269
  4 Cu   -0.00539    0.01394   -0.01903
  5 Cu   -0.00847    0.00784   -0.01783
  6 Cu    0.01142   -0.02055    0.01765
  7 Cu   -0.00175   -0.01097    0.00164
  8 Cu    0.00814    0.02040    0.03713
  9 Cu   -0.00212   -0.01630    0.02310
 10 Cu    0.01322   -0.00628    0.00525
 11 Cu    0.01637    0.02058   -0.01922
 12 Cu   -0.01925   -0.01277   -0.02041
 13 Cu   -0.01326   -0.00232    0.00775
 14 Cu   -0.02570    0.01428   -0.00589
 15 Cu   -0.00766    0.00884   -0.00966
 16 Cu    0.00484    0.00335    0.01709
 17 Cu    0.01811    0.00412    0.02597
 18 Cu    0.02235   -0.00011    0.05713
 19 Cu   -0.00723   -0.01848    0.02651
 20 Cu    0.00618   -0.01751   -0.00963
 21 Cu   -0.00838    0.00364    0.00285
 22 Cu   -0.00277   -0.00695   -0.02912
 23 Cu    0.01506   -0.00708    0.00231
 24 Cu   -0.01479   -0.00312   -0.01379
 25 Cu   -0.00649   -0.00232   -0.01680
 26 Cu    0.01603    0.00545    0.01774
 27 Cu    0.02140    0.02336    0.00295
 28 Cu   -0.00101   -0.00111    0.00484
 29 Cu    0.00196   -0.00239    0.01362
 30 Cu    0.00728    0.00982   -0.02374
 31 Cu   -0.03226    0.01945    0.00639
 32 Cu   -0.01134    0.00198    0.00642
 33 Cu   -0.01666   -0.00101    0.01336
 34 Cu   -0.00500    0.00118    0.00314
 35 Cu   -0.00052   -0.02657   -0.01598
 36 Cu    0.02016   -0.01559    0.00881
 37 Cu   -0.00313   -0.00695    0.00698
 38 Cu    0.01798   -0.01259    0.00592
 39 Cu    0.01156   -0.00394    0.00138
 40 Cu    0.01781    0.00551   -0.03049
 41 Cu   -0.01347   -0.01367   -0.03404
 42 Cu   -0.00244   -0.00196    0.00029
 43 Cu   -0.02448   -0.02002   -0.02521
 44 Cu   -0.00101    0.00719    0.00919
 45 Cu   -0.01749    0.01304   -0.01121
 46 Cu    0.00849   -0.00616    0.01391
 47 Cu   -0.00279   -0.00139   -0.01571
 48 Cu    0.01285    0.01213    0.01463
 49 Cu   -0.00474   -0.01350    0.01790
 50 Cu    0.00026    0.00019    0.01540
 51 Cu    0.00249   -0.02380   -0.01901
 52 Cu   -0.00265    0.00083    0.00135
 53 Cu   -0.01774   -0.01657    0.01888
 54 Cl    0.03511    0.01073    0.00830
 55 Cl   -0.01201   -0.02209    0.02619
 56 Cl   -0.07738    0.01104    0.01885
 57 Cl    0.03096    0.00399   -0.01434
 58 Cl    0.00000    0.03239   -0.00416
 59 Cl   -0.00636   -0.00589   -0.02556
 60 Cl   -0.00698   -0.00939   -0.05170
 61 Cl   -0.02829    0.00537   -0.03163
 62 Cl    0.02318   -0.01341   -0.03048
 63 Cl    0.02635   -0.00871    0.03708
 64 Cl    0.04554   -0.00126   -0.01702
 65 Cl    0.00892    0.00004   -0.00270
 66 Cl    0.01663   -0.00104    0.00340
 67 Cl   -0.00393    0.03892   -0.02693

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.981790    1.799353    9.856998    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.668938    0.531798   11.814703    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.275992    0.552364   11.833165    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.954972    1.836750   13.689415    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.651248    0.519423   15.546647    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.250337    0.528049   15.529325    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.912885    1.852605   17.398979    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.650601    0.508673   19.345988    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.305604    0.570065   19.172374    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.645378    3.122514   11.819929    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.621126    3.144892   15.530566    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.599937    3.129832   19.310556    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.202363    1.872822    9.934017    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.912131    0.545429   11.824037    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.202472    1.825224   13.685764    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.882811    0.528510   15.529273    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.176582    1.821293   17.391507    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.863824    0.565437   19.209363    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.576994    1.837832    9.977299    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.545472    4.473857    9.966236    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.243466    3.134271   11.810301    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.874034    3.134823   11.850119    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.573590    1.842497   13.706627    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.554709    4.455700   13.674098    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.243655    3.146570   15.535748    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.872050    3.151027   15.522572    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.549896    1.837304   17.382020    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.518725    4.464473   17.360541    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.212879    3.094994   19.215974    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.771811    3.096331   19.185292    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.955852    4.467935    9.944111    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.035503    7.046443    9.907123    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.696922    5.772383   11.827816    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.256377    5.757488   11.799030    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.948012    4.442750   13.686568    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.968576    7.080758   13.689641    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.637949    5.774627   15.519391    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.234862    5.757657   15.522427    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.886346    4.457647   17.403625    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.965013    7.059328   17.421810    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.584156    5.738893   19.270262    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.202892    5.755276   19.317803    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.169473    4.462937   10.064768    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.241096    7.084761   10.020893    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.886189    5.763957   11.843221    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.192055    4.460128   13.678201    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.196065    7.080033   13.665587    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.860809    5.765793   15.530869    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.167915    4.454345   17.382323    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.182864    7.063279   17.350030    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.808588    5.770270   19.187460    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.607234    7.057776   10.016049    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.573823    7.065496   13.680162    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.525559    7.067427   17.398044    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.223039    4.301187   21.125018    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.771064    3.146312    8.187390    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.194089    5.576601    5.687107    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.742845    1.843206   21.228928    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.254993    7.215615   20.967680    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.858317    0.436453    8.316940    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.055580    5.766233    8.369083    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.642242    1.960157   23.687378    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.058308    7.153492   21.052559    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.263953    0.302733    8.126721    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.080300    5.718420    4.999053    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.665755    1.712232   24.012640    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.777255    4.343412   20.838675    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.500157    3.459905    8.284096    ( 0.0000,  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 07:11:45 -4598.613552  -2.99
iter:   2 07:12:47 -4598.604982  -4.05  -2.95
iter:   3 07:13:51 -4598.588624c -4.73  -3.05
iter:   4 07:14:59 -4598.582108c -4.66  -3.16
iter:   5 07:16:02 -4598.581469c -4.96  -3.45
iter:   6 07:17:02 -4598.580893c -5.13  -3.63
iter:   7 07:18:04 -4598.580859c -6.07  -3.81
iter:   8 07:19:06 -4598.580632c -5.71  -3.89
iter:   9 07:20:08 -4598.580568c -6.77  -4.18c
iter:  10 07:21:09 -4598.580616c -6.41  -4.23c
iter:  11 07:22:12 -4598.580549c -7.07  -4.28c
iter:  12 07:23:30 -4598.580566c -7.03  -4.43c
iter:  13 07:24:38 -4598.580552c -7.07  -4.60c
iter:  14 07:25:47 -4598.580535c -7.44c -4.79c

Converged after 14 iterations.

Dipole moment: (-28.091069, -40.208442, -0.279001) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +524.220886
Potential:     -551.153086
External:        +0.000000
XC:            -4570.631255
Entropy (-ST):   -0.541656
Local:           -0.746251
--------------------------
Free energy:   -4598.851363
Extrapolated:  -4598.580535

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.31208    1.92512
  0   345     -0.20894    1.80327
  0   346     -0.14245    1.65001
  0   347      0.06315    0.75252

  1   344     -0.20257    1.79166
  1   345     -0.13577    1.63030
  1   346     -0.09390    1.48733
  1   347      0.19592    0.27575


Fermi level: 0.01261

No gap

Forces in eV/Ang:
  0 Cu    0.01796    0.02448    0.03486
  1 Cu    0.01034    0.02506   -0.00474
  2 Cu   -0.00680   -0.00660    0.01762
  3 Cu   -0.01100    0.01635   -0.01672
  4 Cu   -0.01723    0.02482   -0.02038
  5 Cu   -0.00671    0.00346   -0.00863
  6 Cu    0.02252   -0.02746    0.00806
  7 Cu   -0.00814   -0.01874   -0.01845
  8 Cu    0.01953    0.03431    0.00731
  9 Cu   -0.00184   -0.00555    0.01691
 10 Cu    0.00708   -0.00108    0.00954
 11 Cu    0.01873    0.02732   -0.02242
 12 Cu   -0.00852   -0.01628   -0.02297
 13 Cu   -0.02066    0.00142    0.00465
 14 Cu   -0.03231    0.00968    0.00056
 15 Cu   -0.00881   -0.00271    0.00667
 16 Cu    0.01081    0.00436    0.01459
 17 Cu    0.00856    0.01298   -0.00165
 18 Cu    0.03165    0.01007    0.02290
 19 Cu    0.00709   -0.01789    0.01198
 20 Cu    0.00793   -0.02147   -0.00766
 21 Cu    0.00695    0.01291    0.00254
 22 Cu   -0.01204   -0.00752   -0.02277
 23 Cu    0.00146   -0.00236    0.00110
 24 Cu   -0.01069   -0.00850    0.00255
 25 Cu   -0.00753   -0.01026    0.00021
 26 Cu    0.02221   -0.01066    0.01443
 27 Cu    0.02376    0.02249   -0.00313
 28 Cu   -0.00227    0.00803   -0.00110
 29 Cu   -0.01108   -0.00764    0.00393
 30 Cu   -0.00279   -0.00057   -0.02118
 31 Cu   -0.02438    0.02153    0.01643
 32 Cu   -0.01866    0.00464   -0.00544
 33 Cu   -0.03130   -0.00153    0.00013
 34 Cu    0.00068    0.00191   -0.00256
 35 Cu   -0.00578   -0.01600   -0.01621
 36 Cu    0.01924   -0.01912    0.01453
 37 Cu   -0.00213   -0.00743   -0.00095
 38 Cu    0.01858   -0.01440    0.00743
 39 Cu    0.01658   -0.00533   -0.00395
 40 Cu    0.02225   -0.00551   -0.01569
 41 Cu   -0.01385   -0.00405   -0.02673
 42 Cu    0.00603   -0.00109   -0.00747
 43 Cu   -0.01710   -0.01736   -0.01229
 44 Cu   -0.02472    0.01610    0.01291
 45 Cu   -0.01397    0.01282    0.00026
 46 Cu    0.00347   -0.00825    0.02115
 47 Cu    0.00880   -0.00836   -0.01288
 48 Cu    0.00412    0.00900    0.02375
 49 Cu   -0.01113   -0.02113    0.01167
 50 Cu   -0.00075    0.00764    0.01220
 51 Cu    0.02013   -0.06079    0.00708
 52 Cu   -0.01802    0.00238    0.00728
 53 Cu   -0.01178   -0.01040    0.01371
 54 Cl    0.03940    0.00720    0.01494
 55 Cl   -0.00342   -0.00896    0.01704
 56 Cl   -0.02960    0.01021   -0.00549
 57 Cl    0.03376    0.00503    0.00041
 58 Cl    0.00468    0.02770    0.01346
 59 Cl    0.01957   -0.00980   -0.01576
 60 Cl   -0.03329    0.00239   -0.02699
 61 Cl   -0.06464    0.00640   -0.01265
 62 Cl    0.02321   -0.01680   -0.00520
 63 Cl   -0.02335   -0.00057   -0.01754
 64 Cl    0.00385    0.00108   -0.01209
 65 Cl    0.05538   -0.00010   -0.00055
 66 Cl    0.01097   -0.00101   -0.00482
 67 Cl   -0.00820    0.02819   -0.01218

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.981658    1.807093    9.865538    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.669672    0.532067   11.811841    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.274902    0.548688   11.837272    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.954716    1.837186   13.685463    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.652841    0.520156   15.544768    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.251295    0.530045   15.527314    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.916740    1.848046   17.401887    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.651599    0.506363   19.346151    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.309463    0.574410   19.178477    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.644371    3.119299   11.819852    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.623843    3.142351   15.532139    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.604086    3.134234   19.303067    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.199141    1.870701    9.921849    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.914679    0.540187   11.823595    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.201764    1.827126   13.684554    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.883440    0.530799   15.527261    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.176400    1.821852   17.393186    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.866178    0.569400   19.214671    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.579768    1.832757    9.992613    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.544801    4.468704    9.966701    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.242152    3.133811   11.809776    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.873161    3.131922   11.850207    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.574484    1.840285   13.701096    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.556270    4.454249   13.673809    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.244459    3.145505   15.533826    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.872291    3.153276   15.519328    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.552918    1.840279   17.386936    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.524183    4.466590   17.361251    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.215136    3.095342   19.219671    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.775574    3.099447   19.190644    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.953396    4.471315    9.935556    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.029378    7.050205    9.901956    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.699369    5.770560   11.826408    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.256833    5.757210   11.798456    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.948921    4.441678   13.687821    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.972637    7.076854   13.688118    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.641404    5.772328   15.521892    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.236825    5.758246   15.524893    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.892638    4.454509   17.402037    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.965840    7.061324   17.421843    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.585704    5.741648   19.260587    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.201009    5.750382   19.311703    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.166811    4.459459   10.069357    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.237279    7.077112   10.019096    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.886791    5.765255   11.845225    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.191973    4.461648   13.676204    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.201316    7.078748   13.667456    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.861528    5.768346   15.528773    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.170926    4.455794   17.382031    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.181381    7.065566   17.352246    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809054    5.769340   19.192410    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.610206    7.053626   10.013137    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.576180    7.064801   13.678700    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.524623    7.065496   17.403255    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.245885    4.304411   21.130056    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.741025    3.127509    8.203520    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.189265    5.587161    5.690152    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.755065    1.849042   21.224786    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.261577    7.220924   20.972462    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.848029    0.429716    8.303963    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.025378    5.759648    8.374402    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.639629    1.958630   23.671145    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.071113    7.148148   21.047431    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.240606    0.314182    8.136284    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.078368    5.705421    4.997969    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.667676    1.719089   24.007124    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.785539    4.346928   20.840830    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.488536    3.482174    8.269643    ( 0.0000,  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 07:27:24 -4598.606531  -3.07
iter:   2 07:28:25 -4598.597800  -4.24  -3.01
iter:   3 07:29:27 -4598.597884c -4.77  -3.14
iter:   4 07:30:29 -4598.589693c -4.71  -3.13
iter:   5 07:31:31 -4598.588450c -4.82  -3.40
iter:   6 07:32:33 -4598.587807c -5.10  -3.60
iter:   7 07:33:35 -4598.587886c -5.96  -3.76
iter:   8 07:34:37 -4598.587588c -5.76  -3.84
iter:   9 07:35:41 -4598.587537c -6.55  -4.17c
iter:  10 07:36:44 -4598.587504c -6.50  -4.22c
iter:  11 07:37:50 -4598.587482c -7.32  -4.34c
iter:  12 07:38:57 -4598.587476c -6.75  -4.39c
iter:  13 07:40:03 -4598.587477c -7.63c -4.75c

Converged after 13 iterations.

Dipole moment: (-29.169167, -40.352876, -0.282325) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +524.030707
Potential:     -550.997772
External:        +0.000000
XC:            -4570.602092
Entropy (-ST):   -0.540776
Local:           -0.747931
--------------------------
Free energy:   -4598.857865
Extrapolated:  -4598.587477

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.31168    1.92553
  0   345     -0.20935    1.80569
  0   346     -0.14208    1.65170
  0   347      0.06450    0.75075

  1   344     -0.20148    1.79143
  1   345     -0.13478    1.63022
  1   346     -0.09461    1.49368
  1   347      0.19821    0.27259


Fermi level: 0.01357

No gap

Forces in eV/Ang:
  0 Cu    0.01146   -0.00759    0.01702
  1 Cu    0.00418    0.01454   -0.01089
  2 Cu   -0.00210   -0.01176    0.00248
  3 Cu   -0.01241    0.01340    0.00001
  4 Cu   -0.01798    0.01964   -0.01140
  5 Cu   -0.00489   -0.00141    0.00230
  6 Cu    0.01787   -0.01714   -0.00429
  7 Cu   -0.00564   -0.00868   -0.00507
  8 Cu    0.01460    0.01464    0.00066
  9 Cu   -0.00404    0.00991    0.00036
 10 Cu   -0.00469    0.00322    0.00277
 11 Cu    0.01389    0.00901    0.00410
 12 Cu    0.00880   -0.00354   -0.01974
 13 Cu   -0.01806    0.00648   -0.00055
 14 Cu   -0.02465   -0.00766    0.00527
 15 Cu   -0.00675   -0.01200    0.01750
 16 Cu    0.01586    0.00554    0.00318
 17 Cu    0.00501    0.01053   -0.01669
 18 Cu    0.03758   -0.00464   -0.01880
 19 Cu   -0.00039   -0.02074    0.02241
 20 Cu    0.00219   -0.00130    0.00412
 21 Cu    0.02064    0.01887    0.00263
 22 Cu   -0.01605   -0.00138   -0.00236
 23 Cu   -0.00947    0.00458   -0.00242
 24 Cu    0.00154   -0.01142    0.01177
 25 Cu   -0.00265   -0.01928    0.01305
 26 Cu    0.02008   -0.01690   -0.00695
 27 Cu    0.01940    0.00591   -0.00866
 28 Cu    0.00100    0.02127    0.01274
 29 Cu   -0.01429   -0.00947   -0.00108
 30 Cu   -0.01132   -0.00258   -0.01053
 31 Cu   -0.00413    0.01219    0.02223
 32 Cu   -0.02060    0.00084   -0.01041
 33 Cu   -0.03798   -0.00188   -0.01395
 34 Cu   -0.00271    0.00392   -0.00655
 35 Cu   -0.01270    0.00322   -0.00557
 36 Cu    0.00814   -0.00541    0.00952
 37 Cu    0.00296   -0.01051   -0.01270
 38 Cu    0.00998   -0.01226    0.00242
 39 Cu    0.00958   -0.00298   -0.01487
 40 Cu    0.01690   -0.00845    0.00336
 41 Cu   -0.00516   -0.00492    0.00362
 42 Cu    0.02008   -0.01249   -0.02435
 43 Cu    0.00803    0.01096   -0.01948
 44 Cu   -0.02493    0.00113    0.00983
 45 Cu    0.00006    0.00421    0.01086
 46 Cu   -0.00314   -0.00999    0.01882
 47 Cu    0.01663   -0.01102   -0.00163
 48 Cu   -0.00619    0.00627    0.01279
 49 Cu   -0.01091   -0.01390   -0.00213
 50 Cu   -0.00461    0.02583    0.02012
 51 Cu   -0.01543   -0.02731    0.01354
 52 Cu   -0.02662    0.00382    0.01753
 53 Cu    0.00587    0.00446   -0.00584
 54 Cl    0.03041    0.00290   -0.01619
 55 Cl    0.02402    0.00178    0.00921
 56 Cl    0.02130    0.01372   -0.01554
 57 Cl    0.02536    0.01400   -0.01376
 58 Cl    0.01923    0.01280    0.01319
 59 Cl   -0.02055   -0.01039    0.02525
 60 Cl   -0.03083    0.00873   -0.04770
 61 Cl   -0.01462    0.01116   -0.02411
 62 Cl    0.02842   -0.01657    0.00689
 63 Cl   -0.00322   -0.00571    0.00279
 64 Cl   -0.04065   -0.00180    0.00919
 65 Cl    0.00496   -0.00665    0.00869
 66 Cl    0.01616    0.00209   -0.00683
 67 Cl   -0.02466    0.01470    0.01286

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.983494    1.810426    9.874262    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.670133    0.534877   11.809800    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.273606    0.544375   11.842113    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.952757    1.839892   13.681581    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.652006    0.523547   15.539813    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.251208    0.531420   15.525206    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.921758    1.841270   17.403763    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.652690    0.504100   19.347904    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.315915    0.578756   19.182674    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.643159    3.119895   11.820795    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.625640    3.140508   15.533424    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.609209    3.137834   19.301133    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.197963    1.869372    9.914848    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.913196    0.537474   11.824784    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.197545    1.829264   13.684183    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.884210    0.531000   15.527856    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.180077    1.822976   17.395201    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.869675    0.573976   19.215620    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.586355    1.829503   10.005523    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.545428    4.464339    9.973605    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.242646    3.133042   11.810348    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.875987    3.133600   11.851577    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.573434    1.838534   13.697218    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.557048    4.453652   13.673888    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.244649    3.143174   15.532675    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.872330    3.152594   15.518847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.557800    1.840402   17.388148    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.530140    4.469080   17.358642    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.216944    3.096140   19.221294    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.775205    3.101266   19.192853    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.952227    4.473810    9.928249    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.024820    7.054508    9.903669    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.697546    5.769312   11.823599    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.252336    5.756615   11.797749    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.949603    4.441487   13.687280    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.973344    7.074152   13.685659    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.646393    5.768938   15.525221    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.238786    5.757846   15.524072    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.898404    4.449459   17.400502    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.969050    7.062451   17.418730    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.589475    5.744311   19.251600    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.198834    5.744187   19.303869    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.167738    4.457118   10.066489    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.234927    7.071940   10.012458    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.885712    5.767412   11.848402    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.192078    4.464502   13.676716    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.205513    7.076558   13.672924    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.864499    5.769067   15.526850    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.173259    4.456825   17.382722    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.180025    7.064950   17.352315    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.808193    5.771949   19.196686    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.610463    7.048570   10.012660    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.574976    7.064795   13.679455    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.524861    7.064730   17.404414    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.260893    4.306184   21.129487    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.722834    3.116361    8.219439    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.189520    5.591208    5.694251    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.767105    1.854440   21.221717    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.268325    7.225057   20.975292    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.824079    0.424290    8.304097    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.994744    5.755778    8.368202    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.639252    1.956171   23.651152    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.089192    7.144464   21.041009    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.213770    0.319237    8.146476    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.079427    5.692637    5.005887    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.669465    1.726185   24.000970    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.795292    4.350814   20.838765    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.472996    3.499873    8.263766    ( 0.0000,  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 07:41:41 -4598.601560  -3.15
iter:   2 07:42:43 -4598.598613  -4.40  -3.20
iter:   3 07:43:46 -4598.597208c -5.07  -3.30
iter:   4 07:44:50 -4598.595174c -4.40  -3.30
iter:   5 07:46:05 -4598.593429c -5.47  -3.60
iter:   6 07:47:14 -4598.593424c -5.31  -3.71
iter:   7 07:48:20 -4598.593235c -5.94  -3.87
iter:   8 07:49:22 -4598.593232c -6.43  -4.11c
iter:   9 07:50:24 -4598.593169c -6.62  -4.31c
iter:  10 07:51:26 -4598.593108c -7.18  -4.32c
iter:  11 07:52:28 -4598.593100c -6.39  -4.42c
iter:  12 07:53:32 -4598.593102c -7.40c -4.61c

Converged after 12 iterations.

Dipole moment: (-30.195668, -40.439621, -0.286345) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +524.626814
Potential:     -551.462553
External:        +0.000000
XC:            -4570.741549
Entropy (-ST):   -0.540045
Local:           -0.745791
--------------------------
Free energy:   -4598.863125
Extrapolated:  -4598.593102

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.30864    1.92646
  0   345     -0.20592    1.80730
  0   346     -0.13834    1.65345
  0   347      0.06840    0.75285

  1   344     -0.19685    1.79092
  1   345     -0.12973    1.62811
  1   346     -0.09114    1.49702
  1   347      0.20400    0.26922


Fermi level: 0.01792

No gap

Forces in eV/Ang:
  0 Cu    0.01148   -0.03107    0.00177
  1 Cu   -0.00291   -0.00123   -0.00508
  2 Cu    0.00185   -0.01719   -0.01589
  3 Cu   -0.01055    0.00297    0.01522
  4 Cu   -0.00988    0.00223    0.00579
  5 Cu   -0.00415   -0.00606    0.00815
  6 Cu    0.00874    0.00161   -0.00906
  7 Cu    0.00233   -0.00757   -0.00327
  8 Cu    0.00385   -0.00398   -0.00341
  9 Cu   -0.00030    0.01724   -0.01431
 10 Cu   -0.01033    0.00876   -0.00167
 11 Cu    0.00420   -0.00054    0.00188
 12 Cu    0.02558    0.00600   -0.00803
 13 Cu   -0.00729    0.00490   -0.00165
 14 Cu   -0.00856   -0.01860    0.00455
 15 Cu   -0.00659   -0.01512    0.01857
 16 Cu    0.01628    0.00676   -0.00311
 17 Cu    0.00525   -0.00801   -0.01877
 18 Cu    0.01885   -0.00466   -0.03333
 19 Cu    0.00388   -0.01632    0.01709
 20 Cu   -0.00424    0.01072    0.00926
 21 Cu    0.02008    0.01458    0.00136
 22 Cu   -0.01369    0.00350    0.01425
 23 Cu   -0.01445    0.00553   -0.00419
 24 Cu    0.01169   -0.00719    0.01661
 25 Cu    0.00125   -0.01685    0.01398
 26 Cu    0.00779   -0.01248   -0.01667
 27 Cu    0.01065   -0.00976   -0.00421
 28 Cu    0.00391    0.01424    0.00004
 29 Cu    0.00269    0.00118    0.00184
 30 Cu   -0.01044   -0.00356    0.00465
 31 Cu    0.00643    0.00088    0.02088
 32 Cu   -0.02374    0.00141   -0.01054
 33 Cu   -0.02508    0.00059   -0.01279
 34 Cu   -0.00632    0.00436   -0.00330
 35 Cu   -0.01420    0.01826    0.00375
 36 Cu   -0.00156    0.00617    0.00425
 37 Cu    0.00796   -0.00867   -0.01138
 38 Cu    0.00164   -0.00900   -0.00654
 39 Cu    0.00017    0.00096   -0.01433
 40 Cu    0.00339   -0.00874    0.01645
 41 Cu    0.00770    0.00956    0.01894
 42 Cu   -0.01562    0.01527   -0.00536
 43 Cu   -0.01299    0.00117    0.00153
 44 Cu   -0.01244   -0.01011   -0.01136
 45 Cu    0.00989   -0.01079    0.01680
 46 Cu   -0.01380   -0.00347    0.00378
 47 Cu    0.01156   -0.01135    0.00576
 48 Cu   -0.01014   -0.00064    0.00684
 49 Cu   -0.00629   -0.00008   -0.00522
 50 Cu   -0.00185    0.02454    0.01334
 51 Cu   -0.02433   -0.00395    0.01467
 52 Cu   -0.02398    0.00431    0.01449
 53 Cu    0.01530    0.01367   -0.01466
 54 Cl    0.02379    0.01439   -0.01309
 55 Cl    0.02915   -0.00630    0.00285
 56 Cl    0.00295    0.01259   -0.00506
 57 Cl    0.01721    0.01531   -0.00684
 58 Cl    0.02178    0.01134    0.01945
 59 Cl   -0.00471    0.00627   -0.00976
 60 Cl   -0.00364    0.00445   -0.01483
 61 Cl    0.00275    0.01066   -0.04401
 62 Cl    0.02297   -0.01776   -0.00159
 63 Cl    0.01765    0.01969    0.02878
 64 Cl   -0.01522   -0.00956    0.00495
 65 Cl   -0.02265   -0.00464    0.01075
 66 Cl    0.02087   -0.00041   -0.01372
 67 Cl    0.00929   -0.02986   -0.02530

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.987308    1.809346    9.883929    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.668585    0.537520   11.807370    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.271767    0.537780   11.843835    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.948162    1.842550   13.679697    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.648178    0.526785   15.535809    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.248763    0.531820   15.524814    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.926654    1.836013   17.404549    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.651793    0.501266   19.346929    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.318930    0.583396   19.187785    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.640664    3.122633   11.820283    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.624880    3.140207   15.534949    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.614198    3.141840   19.298287    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.199489    1.869517    9.908710    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.908402    0.536181   11.824523    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.190569    1.829195   13.684793    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.881879    0.528181   15.531295    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.183858    1.823854   17.397722    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.871284    0.575350   19.216504    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.593988    1.825814   10.009859    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.545744    4.459373    9.980428    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.242122    3.132135   11.811230    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.879257    3.136973   11.852411    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.569479    1.836964   13.696020    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.554887    4.452660   13.673868    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.244942    3.140706   15.533967    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.871235    3.149454   15.521498    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.561801    1.839127   17.388808    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.536324    4.470853   17.357387    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.219009    3.100146   19.223655    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.775578    3.102907   19.197006    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.948912    4.474674    9.923495    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.018761    7.058404    9.908890    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.689369    5.769426   11.820179    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.243409    5.755557   11.796197    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.947898    4.441849   13.685726    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.970095    7.073952   13.682944    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.649512    5.765946   15.529004    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.240173    5.756571   15.521812    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.903911    4.444287   17.399414    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.969877    7.063131   17.414945    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.592620    5.744293   19.247176    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.198297    5.742197   19.299685    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.165056    4.455626   10.063439    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.228574    7.068338   10.006000    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.880840    5.767570   11.849376    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.191376    4.465561   13.679104    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.205245    7.074366   13.678755    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.867035    5.767985   15.526046    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.173586    4.457281   17.385690    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.176205    7.063530   17.354142    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.807508    5.776470   19.204020    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.607350    7.039812   10.013344    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.569214    7.065352   13.681450    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.525466    7.065638   17.404132    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.275350    4.311843   21.129532    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.728304    3.108502    8.227942    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.182985    5.599208    5.702777    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.776667    1.860668   21.214843    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.271164    7.230117   20.981070    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.829492    0.422693    8.299239    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.990542    5.752368    8.357270    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.633635    1.959937   23.626631    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.099812    7.138415   21.037783    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.224835    0.327215    8.155624    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.074681    5.691584    5.019755    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.666998    1.724018   23.988318    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.803081    4.354172   20.839578    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.473830    3.503141    8.255438    ( 0.0000,  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 07:55:09 -4598.606420  -3.27
iter:   2 07:56:13 -4598.607984  -4.37  -3.17
iter:   3 07:57:17 -4598.599207c -5.04  -3.18
iter:   4 07:58:19 -4598.596970c -4.87  -3.36
iter:   5 07:59:22 -4598.596520c -5.46  -3.62
iter:   6 08:00:26 -4598.596377c -5.33  -3.75
iter:   7 08:01:29 -4598.596408c -6.31  -3.92
iter:   8 08:02:33 -4598.596133c -5.87  -4.07c
iter:   9 08:03:38 -4598.596126c -6.83  -4.35c
iter:  10 08:04:43 -4598.596088c -7.03  -4.44c
iter:  11 08:05:48 -4598.596111c -7.09  -4.49c
iter:  12 08:06:55 -4598.596111c -7.35  -4.66c
iter:  13 08:08:00 -4598.596111c -7.68c -4.83c

Converged after 13 iterations.

Dipole moment: (-30.626205, -40.497774, -0.278242) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +524.483469
Potential:     -551.335007
External:        +0.000000
XC:            -4570.726700
Entropy (-ST):   -0.539960
Local:           -0.747894
--------------------------
Free energy:   -4598.866091
Extrapolated:  -4598.596111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.31063    1.92735
  0   345     -0.20615    1.80643
  0   346     -0.13881    1.65270
  0   347      0.06786    0.75195

  1   344     -0.19811    1.79190
  1   345     -0.13094    1.62954
  1   346     -0.09286    1.50071
  1   347      0.20355    0.26858


Fermi level: 0.01719

No gap

Forces in eV/Ang:
  0 Cu    0.01495   -0.02705   -0.00670
  1 Cu   -0.01047   -0.01006    0.01228
  2 Cu    0.00716   -0.00035   -0.01441
  3 Cu   -0.00347   -0.00810    0.01624
  4 Cu    0.00070   -0.01192    0.02451
  5 Cu   -0.00323   -0.00965    0.00526
  6 Cu   -0.00365    0.02102   -0.00788
  7 Cu    0.01027   -0.00069    0.00105
  8 Cu   -0.00225   -0.01428   -0.00331
  9 Cu    0.00429    0.01190   -0.01982
 10 Cu   -0.00697    0.00701   -0.00488
 11 Cu   -0.00283   -0.01091   -0.00573
 12 Cu    0.03597    0.01418   -0.00215
 13 Cu    0.00083    0.00678   -0.00240
 14 Cu    0.00923   -0.01719    0.00014
 15 Cu   -0.00412   -0.00708    0.00666
 16 Cu    0.00797    0.00510   -0.00825
 17 Cu    0.00490   -0.01928   -0.01688
 18 Cu    0.00356   -0.00830   -0.02959
 19 Cu    0.00217   -0.00476    0.00028
 20 Cu   -0.00642    0.00252    0.01186
 21 Cu    0.00773   -0.00787    0.00433
 22 Cu   -0.00479    0.00567    0.01668
 23 Cu   -0.00853    0.00579   -0.00487
 24 Cu    0.00973    0.00043    0.00874
 25 Cu    0.00678   -0.00768    0.00168
 26 Cu   -0.00441   -0.00323   -0.00262
 27 Cu   -0.00397   -0.01371    0.00835
 28 Cu    0.00961   -0.00410   -0.01375
 29 Cu    0.00917    0.00215    0.00046
 30 Cu   -0.01124   -0.00420    0.00366
 31 Cu    0.00404   -0.01155    0.00784
 32 Cu   -0.01586    0.00058    0.00100
 33 Cu   -0.00466    0.00422   -0.00249
 34 Cu   -0.00787    0.00574    0.00577
 35 Cu   -0.01663    0.01653    0.01297
 36 Cu   -0.00978    0.01392   -0.00049
 37 Cu    0.00596   -0.00354   -0.00116
 38 Cu   -0.01069    0.00849   -0.01054
 39 Cu   -0.00167   -0.00670   -0.00250
 40 Cu   -0.00492   -0.00650    0.01384
 41 Cu    0.01278    0.01989    0.01575
 42 Cu   -0.01521    0.01847   -0.02835
 43 Cu   -0.00708    0.00800   -0.00648
 44 Cu   -0.00343   -0.01786   -0.01082
 45 Cu    0.00967   -0.01825    0.01489
 46 Cu   -0.02386   -0.00003   -0.01470
 47 Cu    0.00098   -0.00999    0.00706
 48 Cu   -0.00578   -0.00172   -0.00106
 49 Cu    0.00128    0.00797   -0.00600
 50 Cu   -0.00166    0.01609    0.00159
 51 Cu   -0.03018    0.00210    0.01167
 52 Cu   -0.00639    0.00031    0.00197
 53 Cu    0.01398    0.00763   -0.01515
 54 Cl    0.02518    0.00077   -0.00549
 55 Cl   -0.00615    0.00761   -0.02234
 56 Cl   -0.00308    0.00650   -0.00921
 57 Cl    0.01703    0.00823    0.00645
 58 Cl    0.04307    0.00460    0.01326
 59 Cl   -0.01397   -0.01561    0.01124
 60 Cl   -0.00129    0.01602    0.02171
 61 Cl    0.01490    0.01502   -0.02209
 62 Cl    0.03411    0.00417   -0.00019
 63 Cl   -0.01659    0.01718    0.00254
 64 Cl   -0.00832    0.00280   -0.01286
 65 Cl   -0.01649   -0.01038    0.02278
 66 Cl    0.00389    0.00175   -0.01637
 67 Cl   -0.00652   -0.00247    0.00405

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.990256    1.806820    9.888613    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.667757    0.538471   11.806721    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.273177    0.535227   11.843846    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.946623    1.843202   13.680928    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.647579    0.527435   15.536464    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.248609    0.530846   15.525186    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.929617    1.836196   17.403248    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.652755    0.499403   19.346731    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.319820    0.583228   19.186921    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.640318    3.123791   11.817643    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.625006    3.141446   15.535072    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.617248    3.143138   19.295622    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.204112    1.870174    9.900518    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.908190    0.536715   11.823288    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.189166    1.826882   13.685576    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.881968    0.525849   15.534263    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.187982    1.825221   17.397426    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.872481    0.574945   19.214003    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.598442    1.822728   10.007149    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.545208    4.454637    9.983524    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.242148    3.132056   11.813015    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.882429    3.136392   11.852627    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.568517    1.836648   13.697642    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.554039    4.452846   13.673087    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.246984    3.139624   15.535582    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.872424    3.147168   15.523079    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.564529    1.838053   17.387492    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.538826    4.471012   17.357208    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.221496    3.101676   19.223903    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.777611    3.105009   19.196393    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.944502    4.473572    9.921942    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.018031    7.059501    9.909281    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.685555    5.769399   11.818465    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.238732    5.755570   11.795286    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.947157    4.442470   13.685160    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.968179    7.075945   13.682758    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.651502    5.765961   15.530190    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.242228    5.755350   15.519883    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.906066    4.443402   17.398849    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.971480    7.062228   17.413637    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.593294    5.743839   19.248061    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.199129    5.743265   19.302952    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.162357    4.455987   10.060604    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.226812    7.066236   10.004456    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.879256    5.764913   11.850146    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.193256    4.463540   13.681656    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.204576    7.073189   13.679933    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.869659    5.766208   15.525866    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.173855    4.458481   17.386999    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.175639    7.063034   17.353632    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.806518    5.781080   19.206620    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.604104    7.037901   10.017845    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.566611    7.065938   13.682747    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.527302    7.066579   17.402359    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.291978    4.312381   21.130559    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.718418    3.102930    8.231874    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.178158    5.605130    5.695273    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.786759    1.865142   21.211682    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.284566    7.234575   20.987245    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.821248    0.416834    8.295146    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.970779    5.751841    8.361001    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.630431    1.962124   23.619107    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.113519    7.137039   21.035624    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.209204    0.333068    8.164303    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.069146    5.686542    5.008553    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.666721    1.725086   23.998029    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.808718    4.356238   20.837054    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.468333    3.510730    8.246743    ( 0.0000,  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 08:09:48 -4598.610918  -3.53
iter:   2 08:10:52 -4598.611575  -4.45  -3.17
iter:   3 08:11:53 -4598.601984c -5.16  -3.25
iter:   4 08:12:55 -4598.600867c -4.79  -3.42
iter:   5 08:13:57 -4598.600389c -5.74  -3.72
iter:   6 08:15:02 -4598.600318c -5.96  -3.85
iter:   7 08:16:02 -4598.600207c -6.44  -3.98
iter:   8 08:17:14 -4598.600182c -6.39  -4.20c
iter:   9 08:18:27 -4598.600178c -7.14  -4.44c
iter:  10 08:19:32 -4598.600155c -7.12  -4.57c
iter:  11 08:20:33 -4598.600167c -7.13  -4.64c
iter:  12 08:21:35 -4598.600146c -7.72c -4.79c

Converged after 12 iterations.

Dipole moment: (-31.305744, -40.580325, -0.281184) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +524.566637
Potential:     -551.407242
External:        +0.000000
XC:            -4570.740983
Entropy (-ST):   -0.539851
Local:           -0.748632
--------------------------
Free energy:   -4598.870071
Extrapolated:  -4598.600146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.30843    1.92746
  0   345     -0.20467    1.80797
  0   346     -0.13649    1.65284
  0   347      0.07011    0.75250

  1   344     -0.19442    1.78942
  1   345     -0.12799    1.62778
  1   346     -0.09105    1.50279
  1   347      0.20573    0.26899


Fermi level: 0.01956

No gap

Forces in eV/Ang:
  0 Cu    0.02173   -0.01459   -0.00297
  1 Cu   -0.00962   -0.00741    0.02187
  2 Cu    0.00325    0.00839   -0.00387
  3 Cu    0.00146   -0.00918    0.00734
  4 Cu    0.00346   -0.01456    0.02270
  5 Cu   -0.00376   -0.00818   -0.00130
  6 Cu   -0.00552    0.02050    0.00117
  7 Cu    0.01218    0.00929    0.00435
  8 Cu   -0.00279   -0.00595    0.00092
  9 Cu    0.00529    0.00380   -0.01021
 10 Cu   -0.00092    0.00241   -0.00308
 11 Cu   -0.00352   -0.01630   -0.00618
 12 Cu    0.03089    0.01801    0.00654
 13 Cu    0.00135    0.00696   -0.00288
 14 Cu    0.01359   -0.00497   -0.00229
 15 Cu   -0.00412    0.00121   -0.00390
 16 Cu   -0.00210   -0.00102   -0.00149
 17 Cu    0.00596   -0.01962   -0.00753
 18 Cu    0.00209   -0.00253   -0.01303
 19 Cu   -0.01294   -0.00280    0.00205
 20 Cu   -0.00213   -0.00721    0.00403
 21 Cu   -0.00388   -0.01853    0.00212
 22 Cu    0.00016    0.00235    0.00914
 23 Cu   -0.00078    0.00012   -0.00153
 24 Cu    0.00376    0.00729   -0.00253
 25 Cu    0.00429    0.00055   -0.00636
 26 Cu   -0.00706    0.00307    0.01091
 27 Cu   -0.00983   -0.00661    0.01407
 28 Cu    0.00814   -0.01109   -0.01489
 29 Cu    0.01002   -0.00848   -0.00009
 30 Cu   -0.00516   -0.00702   -0.00029
 31 Cu   -0.00962   -0.01484    0.00536
 32 Cu   -0.00995    0.00172    0.00954
 33 Cu    0.00147   -0.00089    0.00763
 34 Cu   -0.00475    0.00437    0.00848
 35 Cu   -0.01477    0.00318    0.01142
 36 Cu   -0.01056    0.01069   -0.00351
 37 Cu    0.00182   -0.00019    0.00605
 38 Cu   -0.00930    0.01680   -0.00614
 39 Cu   -0.00014   -0.00964    0.00844
 40 Cu   -0.00583   -0.00485    0.00650
 41 Cu    0.00909    0.01913    0.00309
 42 Cu   -0.00891    0.00725   -0.03210
 43 Cu   -0.01013    0.01252   -0.00318
 44 Cu   -0.00293   -0.01178   -0.00190
 45 Cu   -0.00043   -0.01409    0.00414
 46 Cu   -0.02458    0.00123   -0.01887
 47 Cu   -0.00943   -0.00876    0.00246
 48 Cu   -0.00092   -0.00239   -0.00352
 49 Cu    0.00737    0.00538    0.00311
 50 Cu   -0.00209    0.00740   -0.00104
 51 Cu   -0.02439    0.00285    0.00452
 52 Cu    0.00331   -0.00357   -0.00824
 53 Cu    0.00550   -0.00057   -0.00612
 54 Cl    0.01652   -0.00274   -0.00104
 55 Cl   -0.00355    0.01500   -0.02279
 56 Cl   -0.00430    0.01083   -0.00828
 57 Cl    0.01396   -0.00062    0.00254
 58 Cl    0.04227    0.01074    0.01502
 59 Cl   -0.01916   -0.01630    0.00912
 60 Cl    0.00633    0.01833    0.00555
 61 Cl    0.00945    0.01462   -0.03136
 62 Cl    0.03433    0.01512   -0.00938
 63 Cl    0.00376    0.00072   -0.00003
 64 Cl   -0.01300    0.00130   -0.01389
 65 Cl   -0.00575   -0.00737    0.02310
 66 Cl    0.01020    0.00085   -0.01101
 67 Cl   -0.01343    0.00683    0.01689

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.994842    1.802891    9.895899    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.666470    0.539950   11.805712    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.275371    0.531255   11.843862    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.944230    1.844217   13.682843    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.646648    0.528445   15.537482    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.248369    0.529329   15.525764    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.934226    1.836482   17.401224    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.654253    0.496506   19.346421    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.321205    0.582967   19.185576    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.639779    3.125591   11.813536    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.625202    3.143374   15.535263    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.621990    3.145156   19.291478    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.211301    1.871196    9.887779    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.907860    0.537545   11.821366    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.186983    1.823286   13.686792    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.882107    0.522222   15.538880    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.194395    1.827347   17.396966    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.874344    0.574316   19.210112    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.605367    1.817930   10.002933    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.544373    4.447272    9.988338    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.242190    3.131933   11.815790    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.887362    3.135488   11.852964    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.567020    1.836156   13.700164    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.552721    4.453136   13.671873    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.250159    3.137941   15.538094    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.874272    3.143613   15.525537    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.568771    1.836382   17.385444    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.542717    4.471260   17.356930    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.225363    3.104055   19.224289    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.780772    3.108277   19.195439    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.937642    4.471859    9.919527    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.016895    7.061207    9.909888    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.679623    5.769357   11.815801    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.231459    5.755590   11.793870    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.946005    4.443435   13.684280    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.965199    7.079045   13.682468    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.654596    5.765984   15.532034    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.245423    5.753452   15.516884    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.909418    4.442026   17.397971    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.973973    7.060823   17.411602    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.594342    5.743133   19.249437    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.200421    5.744927   19.308033    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.158159    4.456549   10.056194    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.224071    7.062967   10.002056    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.876793    5.760783   11.851343    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.196181    4.460398   13.685625    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.203536    7.071359   13.681764    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.873739    5.763446   15.525586    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.174273    4.460347   17.389033    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.174758    7.062263   17.352839    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.804979    5.788251   19.210664    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.599057    7.034929   10.024845    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.562563    7.066850   13.684765    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.530157    7.068042   17.399603    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.317838    4.313219   21.132156    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.703042    3.094265    8.237990    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.170652    5.614339    5.683602    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.802454    1.872100   21.206765    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.305408    7.241509   20.996848    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.808428    0.407723    8.288780    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.940045    5.751022    8.366802    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.625449    1.965525   23.607406    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.134836    7.134899   21.032267    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.184897    0.342171    8.177800    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.060540    5.678702    4.991131    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.666290    1.726748   24.013132    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.817483    4.359451   20.833129    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.459786    3.522534    8.233222    ( 0.0000,  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 08:23:12 -4598.621225  -3.13
iter:   2 08:24:11 -4598.616240  -4.26  -3.05
iter:   3 08:25:14 -4598.608909c -4.90  -3.16
iter:   4 08:26:15 -4598.605135c -4.40  -3.20
iter:   5 08:27:15 -4598.603545c -5.36  -3.51
iter:   6 08:28:16 -4598.603542c -5.48  -3.66
iter:   7 08:29:18 -4598.603290c -5.74  -3.79
iter:   8 08:30:19 -4598.603309c -6.20  -4.06c
iter:   9 08:31:22 -4598.603237c -6.57  -4.26c
iter:  10 08:32:25 -4598.603162c -6.93  -4.35c
iter:  11 08:33:27 -4598.603171c -6.55  -4.39c
iter:  12 08:34:28 -4598.603156c -7.50c -4.58c

Converged after 12 iterations.

Dipole moment: (-32.278132, -40.686634, -0.283043) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +524.654745
Potential:     -551.481181
External:        +0.000000
XC:            -4570.757830
Entropy (-ST):   -0.539694
Local:           -0.749043
--------------------------
Free energy:   -4598.873003
Extrapolated:  -4598.603156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.30530    1.92754
  0   345     -0.20269    1.81014
  0   346     -0.13339    1.65324
  0   347      0.07314    0.75344

  1   344     -0.18907    1.78540
  1   345     -0.12373    1.62467
  1   346     -0.08825    1.50444
  1   347      0.20848    0.27013


Fermi level: 0.02279

No gap

Forces in eV/Ang:
  0 Cu    0.03300    0.00426   -0.00033
  1 Cu   -0.00837   -0.00446    0.03583
  2 Cu   -0.00199    0.02047    0.01090
  3 Cu    0.00928   -0.01152   -0.00483
  4 Cu    0.00799   -0.01882    0.01989
  5 Cu   -0.00398   -0.00616   -0.01150
  6 Cu   -0.00867    0.02047    0.01324
  7 Cu    0.01544    0.02679    0.00814
  8 Cu   -0.00402    0.00572    0.00610
  9 Cu    0.00550   -0.00698    0.00352
 10 Cu    0.00840   -0.00495    0.00029
 11 Cu   -0.00469   -0.02583   -0.00764
 12 Cu    0.02229    0.02424    0.01963
 13 Cu    0.00259    0.00571   -0.00508
 14 Cu    0.02117    0.01339   -0.00580
 15 Cu   -0.00375    0.01345   -0.02072
 16 Cu   -0.01797   -0.01052    0.00632
 17 Cu    0.00713   -0.02111    0.00487
 18 Cu    0.00125    0.00556    0.00977
 19 Cu   -0.03486    0.00091    0.00394
 20 Cu    0.00542   -0.02075   -0.00889
 21 Cu   -0.02104   -0.03416   -0.00372
 22 Cu    0.00828   -0.00337   -0.00176
 23 Cu    0.01209   -0.00862    0.00276
 24 Cu   -0.00586    0.01775   -0.01946
 25 Cu    0.00147    0.01286   -0.01863
 26 Cu   -0.01160    0.01290    0.03146
 27 Cu   -0.01963    0.00435    0.02190
 28 Cu    0.00631   -0.02042   -0.01724
 29 Cu    0.01018   -0.02358   -0.00245
 30 Cu    0.00317   -0.00809   -0.00761
 31 Cu   -0.03263   -0.02258    0.00017
 32 Cu   -0.00141    0.00357    0.01943
 33 Cu    0.01113   -0.00871    0.02311
 34 Cu   -0.00032    0.00250    0.01299
 35 Cu   -0.01176   -0.01697    0.00939
 36 Cu   -0.01192    0.00673   -0.00832
 37 Cu   -0.00568    0.00604    0.01835
 38 Cu   -0.00785    0.02978   -0.00109
 39 Cu    0.00213   -0.01458    0.02282
 40 Cu   -0.00755   -0.00103   -0.00561
 41 Cu    0.00387    0.01549   -0.01652
 42 Cu    0.00111   -0.00799   -0.03897
 43 Cu   -0.01329    0.01792    0.00065
 44 Cu    0.00018   -0.00235    0.00976
 45 Cu   -0.01553   -0.00722   -0.01322
 46 Cu   -0.02468    0.00324   -0.02579
 47 Cu   -0.02496   -0.00569   -0.00414
 48 Cu    0.00736   -0.00290   -0.00996
 49 Cu    0.01695    0.00111    0.01371
 50 Cu   -0.00326   -0.00631   -0.00571
 51 Cu   -0.01397    0.00512   -0.00699
 52 Cu    0.01923   -0.00885   -0.02400
 53 Cu   -0.00781   -0.01398    0.00593
 54 Cl    0.00511   -0.00903    0.00168
 55 Cl   -0.00137    0.02168   -0.02591
 56 Cl    0.00285    0.01507   -0.01346
 57 Cl    0.01027   -0.01452   -0.00290
 58 Cl    0.04376    0.02058    0.01685
 59 Cl   -0.03159   -0.02035    0.00501
 60 Cl    0.02501    0.02032   -0.01935
 61 Cl   -0.00717    0.01285   -0.03475
 62 Cl    0.03395    0.03242   -0.02224
 63 Cl    0.03262   -0.02043   -0.00769
 64 Cl   -0.01829   -0.00107   -0.01758
 65 Cl    0.01765   -0.00212    0.02720
 66 Cl    0.01744   -0.00066   -0.00155
 67 Cl   -0.02418    0.02470    0.03263

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.001034    1.799649    9.901262    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.662506    0.540865   11.810704    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.275467    0.531140   11.843571    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.942753    1.843049   13.684075    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.646155    0.526488   15.540864    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.246984    0.527696   15.525726    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.934543    1.839097   17.401431    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.658579    0.495999   19.348360    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.323164    0.581737   19.184414    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.639441    3.126997   11.811273    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.625112    3.144047   15.534807    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.622065    3.143990   19.289819    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.217949    1.873921    9.883603    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.904220    0.539371   11.819405    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.186853    1.821402   13.687104    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.881095    0.521257   15.540312    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.196425    1.827726   17.397055    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.877898    0.572147   19.206496    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.608867    1.817383    9.996865    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.541926    4.443951    9.991820    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.242641    3.129684   11.818247    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.888873    3.132212   11.852402    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.566019    1.836149   13.702546    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.552901    4.453189   13.671555    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.250467    3.138470   15.538209    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.875077    3.142159   15.525866    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.569330    1.835890   17.385854    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.541590    4.470803   17.358724    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.226775    3.102084   19.222201    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.781756    3.106804   19.193070    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.936442    4.470626    9.921471    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.009710    7.059598    9.914700    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.673219    5.770214   11.816440    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.227302    5.755548   11.797497    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.944008    4.444512   13.685103    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.960197    7.079840   13.683796    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.653893    5.767405   15.532245    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.245987    5.751904   15.516588    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.908453    4.444435   17.397754    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.976264    7.057829   17.412762    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.594293    5.743184   19.252274    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.201980    5.747097   19.310593    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.156487    4.457424   10.044542    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.217049    7.064645    9.996466    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.875328    5.757602   11.850853    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.195769    4.457297   13.687819    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.197883    7.070715   13.680253    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.873135    5.760695   15.526264    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.174319    4.461301   17.389632    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.176458    7.061983   17.353178    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.804012    5.791913   19.211331    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.589363    7.033216   10.030208    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.561009    7.066440   13.684204    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.531435    7.067530   17.398087    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.329592    4.311313   21.132612    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.707202    3.097676    8.236331    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.163934    5.616084    5.661339    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.810878    1.873906   21.205458    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.323287    7.246915   21.003475    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.807352    0.401230    8.286968    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.939224    5.752354    8.361860    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.619233    1.975621   23.612213    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.146941    7.138950   21.030407    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.186660    0.344307    8.182408    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.051319    5.685296    4.966953    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.667908    1.718308   24.038541    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.819358    4.359163   20.830245    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.464543    3.526849    8.233098    ( 0.0000,  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 08:36:01 -4598.636635  -3.34
iter:   2 08:37:02 -4598.645225  -4.01  -2.99
iter:   3 08:38:02 -4598.609220c -4.77  -2.99
iter:   4 08:39:01 -4598.608002c -4.56  -3.41
iter:   5 08:40:00 -4598.607577c -5.64  -3.67
iter:   6 08:41:11 -4598.607159c -5.89  -3.77
iter:   7 08:42:11 -4598.607335c -5.53  -3.91
iter:   8 08:43:13 -4598.606995c -5.95  -4.12c
iter:   9 08:44:12 -4598.607020c -6.82  -4.20c
iter:  10 08:45:11 -4598.606937c -6.64  -4.40c
iter:  11 08:46:10 -4598.606955c -6.52  -4.46c
iter:  12 08:47:10 -4598.606942c -7.60c -4.76c

Converged after 12 iterations.

Dipole moment: (-32.507202, -40.737032, -0.281520) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +524.575126
Potential:     -551.424076
External:        +0.000000
XC:            -4570.738483
Entropy (-ST):   -0.540078
Local:           -0.749470
--------------------------
Free energy:   -4598.876981
Extrapolated:  -4598.606942

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.30533    1.92736
  0   345     -0.20279    1.80981
  0   346     -0.13365    1.65316
  0   347      0.07290    0.75322

  1   344     -0.18825    1.78327
  1   345     -0.12415    1.62508
  1   346     -0.08814    1.50296
  1   347      0.20793    0.27075


Fermi level: 0.02251

No gap

Forces in eV/Ang:
  0 Cu    0.02422    0.00920   -0.00617
  1 Cu   -0.00561   -0.00597    0.01846
  2 Cu   -0.00591    0.01437    0.01146
  3 Cu    0.01092   -0.00561   -0.00474
  4 Cu    0.00458   -0.01150    0.00502
  5 Cu    0.00056   -0.00112   -0.00429
  6 Cu   -0.00534    0.00661    0.00789
  7 Cu    0.01296    0.02543   -0.00025
  8 Cu   -0.00536    0.00915    0.00392
  9 Cu    0.00238   -0.00336    0.01006
 10 Cu    0.01052   -0.01057    0.00762
 11 Cu   -0.00106   -0.01883   -0.00633
 12 Cu    0.01371    0.00446    0.02629
 13 Cu    0.00531   -0.00604   -0.00307
 14 Cu    0.01756    0.01821    0.00235
 15 Cu   -0.00214    0.01569   -0.02320
 16 Cu   -0.02302   -0.01595   -0.00113
 17 Cu    0.00135   -0.01542    0.00765
 18 Cu    0.00615    0.00806    0.02032
 19 Cu   -0.02635    0.01947   -0.00172
 20 Cu    0.00579   -0.01657   -0.01285
 21 Cu   -0.01700   -0.01766   -0.01568
 22 Cu    0.01448   -0.00866   -0.00500
 23 Cu    0.01045   -0.01616    0.00235
 24 Cu   -0.00817    0.01281   -0.01779
 25 Cu   -0.00257    0.01477   -0.01152
 26 Cu   -0.01188    0.00970    0.01568
 27 Cu   -0.01474    0.00691    0.01813
 28 Cu   -0.00048    0.00010    0.00368
 29 Cu    0.01099   -0.01420    0.00681
 30 Cu    0.01082   -0.00237   -0.00079
 31 Cu   -0.03078   -0.01380   -0.00357
 32 Cu    0.00018   -0.00245    0.00880
 33 Cu    0.00996   -0.01605    0.01971
 34 Cu    0.00356   -0.00444    0.00843
 35 Cu   -0.00419   -0.01981    0.00775
 36 Cu   -0.01527    0.00200   -0.01086
 37 Cu   -0.01157    0.01359    0.01410
 38 Cu   -0.00515    0.01849    0.00380
 39 Cu   -0.00220   -0.00188    0.02033
 40 Cu   -0.00805   -0.00367   -0.00491
 41 Cu   -0.00183   -0.00107   -0.01148
 42 Cu   -0.01594    0.00018    0.00954
 43 Cu   -0.02011    0.00774    0.01834
 44 Cu    0.00210   -0.00239   -0.00406
 45 Cu   -0.01771    0.00248   -0.02282
 46 Cu   -0.00818    0.00295   -0.01312
 47 Cu   -0.02250    0.00337   -0.00408
 48 Cu    0.00654   -0.00547   -0.01168
 49 Cu    0.01130   -0.00119    0.00971
 50 Cu   -0.00243   -0.01564    0.00170
 51 Cu    0.00351   -0.00921   -0.01734
 52 Cu    0.01263   -0.00959   -0.02014
 53 Cu   -0.00635   -0.00888    0.01637
 54 Cl    0.00716   -0.00692   -0.02019
 55 Cl   -0.00965    0.01222   -0.03194
 56 Cl   -0.02471    0.00389    0.01232
 57 Cl    0.01770   -0.00896    0.00468
 58 Cl    0.05099    0.01113    0.01834
 59 Cl   -0.02725   -0.00630    0.00020
 60 Cl    0.01010    0.01797   -0.00322
 61 Cl    0.01288    0.01416   -0.03341
 62 Cl    0.04410    0.01161   -0.01744
 63 Cl    0.00368   -0.00444   -0.00904
 64 Cl    0.01086    0.00845   -0.00872
 65 Cl   -0.00034   -0.00843    0.01758
 66 Cl    0.02228    0.00052   -0.00170
 67 Cl   -0.02315    0.02024   -0.00496

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.020573    1.795457    9.925624    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.653364    0.541813   11.822152    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.278269    0.526547   11.849553    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.941670    1.840303   13.685214    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.648733    0.520086   15.548866    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.245936    0.524819   15.523751    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.939754    1.845114   17.403261    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.670786    0.496831   19.354299    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.328891    0.581494   19.183165    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.638176    3.130503   11.804164    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.629373    3.143117   15.534670    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.630720    3.141676   19.279141    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.238111    1.880846    9.862260    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.902422    0.538871   11.813346    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.191117    1.816913   13.688397    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.881419    0.521324   15.541229    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.203015    1.828008   17.396786    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.886251    0.569152   19.197991    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.624373    1.808424    9.998388    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.527724    4.430934   10.005734    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.242771    3.124834   11.825291    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.892629    3.119513   11.850597    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.567552    1.833616   13.706910    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.556543    4.450350   13.669642    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.254819    3.140665   15.535172    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.880272    3.139971   15.524312    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.573401    1.838048   17.388038    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.543364    4.470993   17.364493    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.237931    3.098224   19.220183    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.793659    3.106737   19.190889    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.926722    4.467577    9.915383    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.989361    7.056808    9.917811    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.660208    5.770067   11.814700    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.215843    5.752651   11.807818    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.940552    4.446467   13.688879    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.951123    7.079107   13.688355    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.654371    5.771890   15.532839    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.250877    5.749153   15.516431    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.912821    4.449607   17.394029    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.983124    7.052138   17.415184    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.592806    5.744783   19.249052    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.205385    5.749635   19.312635    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.144125    4.456491   10.021255    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.197861    7.059226    9.986838    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.874871    5.746505   11.851354    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.196647    4.448871   13.690882    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.189109    7.067409   13.676793    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.872600    5.755307   15.526254    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.178663    4.464599   17.385958    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.181410    7.065445   17.353684    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.799928    5.802732   19.214774    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.569080    7.027748   10.045950    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.560776    7.063549   13.679767    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.535725    7.067245   17.396336    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.389969    4.307875   21.129246    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.669864    3.081872    8.251541    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.145336    5.635058    5.631202    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.853685    1.887036   21.198522    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.390015    7.266222   21.030335    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.757859    0.372820    8.274822    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.875015    5.752547    8.363048    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.606232    1.994170   23.567500    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.218100    7.145153   21.011544    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.138677    0.366879    8.217132    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.030385    5.670155    4.926184    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.673385    1.716227   24.081249    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.849183    4.368702   20.817588    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.439010    3.566083    8.209689    ( 0.0000,  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 08:48:43 -4598.684668  -2.37
iter:   2 08:49:41 -4598.681819  -3.47  -2.75
iter:   3 08:50:45 -4598.634679c -4.25  -2.79
iter:   4 08:51:46 -4598.619898c -4.04  -2.93
iter:   5 08:53:00 -4598.619103c -4.54  -3.17
iter:   6 08:54:02 -4598.618736c -4.24  -3.31
iter:   7 08:55:01 -4598.621172c -4.98  -3.56
iter:   8 08:56:01 -4598.615652c -4.62  -3.66
iter:   9 08:57:01 -4598.615867c -5.91  -3.84
iter:  10 08:58:07 -4598.615448c -5.80  -3.87
iter:  11 08:59:11 -4598.615339c -6.38  -4.06c
iter:  12 09:00:12 -4598.615353c -6.77  -4.21c
iter:  13 09:01:12 -4598.615385c -6.74  -4.31c
iter:  14 09:02:14 -4598.615420c -6.84  -4.39c
iter:  15 09:03:21 -4598.615363c -7.51c -4.53c

Converged after 15 iterations.

Dipole moment: (-34.254364, -40.799380, -0.282362) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +524.927780
Potential:     -551.718923
External:        +0.000000
XC:            -4570.807555
Entropy (-ST):   -0.540281
Local:           -0.746524
--------------------------
Free energy:   -4598.885503
Extrapolated:  -4598.615363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.29887    1.92701
  0   345     -0.19797    1.81178
  0   346     -0.12957    1.65852
  0   347      0.07775    0.75845

  1   344     -0.17870    1.77624
  1   345     -0.11620    1.61899
  1   346     -0.07876    1.49007
  1   347      0.21228    0.27454


Fermi level: 0.02847

No gap

Forces in eV/Ang:
  0 Cu    0.00653    0.01419   -0.02027
  1 Cu    0.01272   -0.00950   -0.02332
  2 Cu   -0.01844    0.00355    0.00362
  3 Cu    0.01717    0.00819   -0.00117
  4 Cu   -0.00306    0.01044   -0.03183
  5 Cu    0.01075    0.00916    0.01209
  6 Cu    0.00341   -0.02554   -0.00898
  7 Cu    0.00315    0.01404   -0.01937
  8 Cu   -0.01416    0.00103    0.01557
  9 Cu    0.00227   -0.00304    0.02797
 10 Cu    0.01130   -0.01387    0.02004
 11 Cu    0.00271    0.00198   -0.00184
 12 Cu   -0.00290   -0.02893    0.04014
 13 Cu    0.01221   -0.02988    0.01879
 14 Cu    0.00147    0.02860    0.01380
 15 Cu   -0.00066    0.01429   -0.01342
 16 Cu   -0.03085   -0.02094   -0.01321
 17 Cu   -0.01832    0.00627    0.01014
 18 Cu    0.01772    0.02561   -0.00074
 19 Cu   -0.00750    0.03693   -0.01103
 20 Cu    0.00814   -0.00764   -0.00240
 21 Cu   -0.00279    0.02133   -0.03076
 22 Cu    0.02054   -0.01406   -0.01903
 23 Cu   -0.00240   -0.02350    0.00527
 24 Cu   -0.00675   -0.00336   -0.00288
 25 Cu   -0.01929    0.01854    0.00948
 26 Cu   -0.00390    0.00141   -0.02182
 27 Cu   -0.00426    0.01149   -0.00013
 28 Cu   -0.02265    0.03600    0.02882
 29 Cu    0.00938   -0.00007    0.01740
 30 Cu   -0.00140   -0.00261    0.01100
 31 Cu   -0.03294    0.00221    0.00329
 32 Cu    0.00852   -0.01751   -0.01215
 33 Cu   -0.00022   -0.02342    0.00090
 34 Cu    0.01152   -0.02127   -0.00303
 35 Cu    0.01532   -0.02168   -0.00311
 36 Cu   -0.02130   -0.01683   -0.01207
 37 Cu   -0.02160    0.02209    0.00125
 38 Cu    0.00129   -0.00704    0.01661
 39 Cu   -0.01332    0.02253    0.00594
 40 Cu   -0.00688   -0.01402    0.00618
 41 Cu   -0.01659   -0.02322    0.00397
 42 Cu   -0.03742    0.00868    0.09121
 43 Cu   -0.03194   -0.00302    0.05692
 44 Cu   -0.00739    0.00427   -0.02084
 45 Cu   -0.01877    0.02723   -0.03450
 46 Cu    0.02603   -0.00340    0.01509
 47 Cu   -0.01464    0.02265   -0.00322
 48 Cu   -0.00539   -0.01153   -0.00436
 49 Cu   -0.00527   -0.01461   -0.00224
 50 Cu   -0.00177   -0.01783    0.03121
 51 Cu    0.02574   -0.01647   -0.00686
 52 Cu   -0.01194   -0.01387    0.00470
 53 Cu   -0.00082    0.00059    0.03718
 54 Cl   -0.00683    0.01170   -0.03809
 55 Cl   -0.00381    0.00119   -0.03564
 56 Cl   -0.01453    0.00357    0.02094
 57 Cl    0.02358   -0.00234    0.00610
 58 Cl    0.07009    0.00094   -0.00138
 59 Cl   -0.00658    0.01161   -0.02067
 60 Cl    0.02647    0.01299   -0.01329
 61 Cl   -0.07292   -0.01028   -0.00703
 62 Cl    0.05463   -0.02953   -0.01753
 63 Cl   -0.01746    0.02032   -0.03299
 64 Cl    0.01003    0.00678    0.00219
 65 Cl    0.07887    0.01007   -0.00967
 66 Cl    0.04433    0.00068   -0.00210
 67 Cl   -0.00997    0.00314   -0.04784

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.036869    1.791276    9.934479    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.651035    0.541222   11.826726    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.277700    0.523871   11.852810    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.941512    1.840431   13.686389    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.648500    0.517663   15.551340    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.244937    0.522712   15.523127    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.946150    1.845201   17.402879    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.676520    0.499515   19.352690    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.329744    0.584076   19.187553    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.637959    3.131731   11.802175    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.632867    3.141565   15.537900    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.640341    3.139456   19.268411    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.254134    1.883907    9.850840    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.904270    0.536008   11.812254    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.192895    1.818275   13.690275    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.879335    0.522250   15.540104    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.203482    1.826016   17.395530    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.887805    0.565913   19.195927    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.639658    1.805293    9.999721    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.515810    4.423360   10.012204    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.242256    3.119305   11.827474    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.893836    3.113532   11.847376    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.568515    1.830253   13.706987    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.556583    4.445200   13.668879    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.257966    3.142068   15.534058    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.881317    3.140741   15.523621    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.576829    1.839602   17.389226    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.547928    4.473289   17.369672    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.245866    3.100970   19.221178    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.804901    3.105319   19.193730    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.917065    4.464583    9.909280    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.974376    7.056030    9.920222    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.652232    5.768137   11.813847    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.207438    5.747406   11.813391    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.939170    4.445431   13.691631    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.946076    7.076606   13.690663    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.652638    5.772694   15.533028    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.252558    5.750521   15.517153    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.918959    4.451664   17.391607    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.984209    7.050802   17.416779    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.592677    5.742030   19.245879    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.206439    5.750235   19.311973    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.130665    4.457603   10.016547    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.185738    7.055988    9.987291    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.870359    5.741462   11.852452    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.194891    4.446412   13.689429    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.184852    7.064895   13.675785    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.870569    5.753514   15.524358    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.181408    4.465623   17.384789    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.181344    7.065293   17.355897    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.797441    5.809243   19.226931    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.561215    7.021153   10.050633    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.557719    7.060925   13.677692    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.538013    7.066070   17.400158    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.432768    4.310617   21.126737    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.641107    3.069329    8.257386    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.131299    5.654897    5.613122    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.885818    1.895259   21.189941    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.444039    7.283337   21.052433    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.725124    0.356309    8.264908    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.836820    5.754101    8.365404    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.595960    2.003782   23.536299    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.270419    7.142624   20.997694    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.102682    0.381233    8.233861    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.014322    5.656991    4.896308    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.678252    1.718232   24.109044    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.873909    4.373439   20.812385    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.419603    3.593929    8.188860    ( 0.0000,  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 09:04:59 -4598.654628  -2.71
iter:   2 09:05:59 -4598.655805  -3.81  -2.93
iter:   3 09:06:59 -4598.634017c -4.50  -2.92
iter:   4 09:08:00 -4598.627093c -4.24  -3.08
iter:   5 09:09:01 -4598.625409c -5.15  -3.34
iter:   6 09:10:01 -4598.624860c -4.84  -3.44
iter:   7 09:11:14 -4598.624700c -5.64  -3.64
iter:   8 09:12:29 -4598.623863c -5.32  -3.81
iter:   9 09:13:29 -4598.623839c -6.07  -4.08c
iter:  10 09:14:30 -4598.623782c -6.74  -4.21c
iter:  11 09:15:32 -4598.623907c -6.30  -4.17c
iter:  12 09:16:38 -4598.623790c -6.64  -4.29c
iter:  13 09:17:37 -4598.623777c -7.64c -4.55c

Converged after 13 iterations.

Dipole moment: (-34.963005, -40.740650, -0.270217) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +524.651022
Potential:     -551.508953
External:        +0.000000
XC:            -4570.746215
Entropy (-ST):   -0.540432
Local:           -0.749415
--------------------------
Free energy:   -4598.893993
Extrapolated:  -4598.623777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.29711    1.92668
  0   345     -0.19675    1.81190
  0   346     -0.12945    1.66183
  0   347      0.07845    0.76128

  1   344     -0.17485    1.77113
  1   345     -0.11388    1.61582
  1   346     -0.07390    1.47642
  1   347      0.21120    0.28022


Fermi level: 0.02977

No gap

Forces in eV/Ang:
  0 Cu   -0.01630    0.01637   -0.02868
  1 Cu    0.01678   -0.01251   -0.04503
  2 Cu   -0.01519   -0.00568    0.00274
  3 Cu    0.01602    0.00278    0.00152
  4 Cu   -0.00028    0.01694   -0.04305
  5 Cu    0.01287    0.01400    0.01415
  6 Cu    0.00111   -0.03108   -0.01421
  7 Cu   -0.00824    0.00125   -0.02007
  8 Cu   -0.00913    0.00355    0.00288
  9 Cu    0.00227   -0.00519    0.02425
 10 Cu    0.00152   -0.00929    0.00945
 11 Cu   -0.00478    0.01186    0.00057
 12 Cu   -0.00393   -0.03379    0.03761
 13 Cu    0.01129   -0.02947    0.02962
 14 Cu   -0.00241    0.01703    0.00894
 15 Cu    0.00473    0.00512   -0.00724
 16 Cu   -0.02368   -0.01413   -0.01866
 17 Cu   -0.02983    0.01493    0.01512
 18 Cu    0.01655    0.02799   -0.02675
 19 Cu   -0.00575    0.03796   -0.02880
 20 Cu    0.00777    0.00890    0.00429
 21 Cu    0.00612    0.03036   -0.02108
 22 Cu    0.02238   -0.01097   -0.02088
 23 Cu   -0.00778   -0.01349    0.00030
 24 Cu   -0.00312   -0.01284    0.00509
 25 Cu   -0.01713    0.01587    0.01617
 26 Cu   -0.00634   -0.00257   -0.02209
 27 Cu    0.00108    0.00719   -0.00731
 28 Cu   -0.02184    0.02928    0.02725
 29 Cu   -0.00543    0.01028    0.01462
 30 Cu   -0.01553   -0.00330    0.00813
 31 Cu   -0.01528    0.00416   -0.00048
 32 Cu    0.01943   -0.02446   -0.01667
 33 Cu   -0.00493   -0.01365   -0.02131
 34 Cu    0.00600   -0.02323   -0.00953
 35 Cu    0.02400   -0.01031   -0.01372
 36 Cu   -0.01980   -0.02263   -0.01289
 37 Cu   -0.02362    0.01224   -0.00572
 38 Cu   -0.00305   -0.01783    0.01397
 39 Cu   -0.01579    0.02694   -0.01064
 40 Cu   -0.01213   -0.00922    0.01491
 41 Cu   -0.01880   -0.01869    0.01349
 42 Cu   -0.01046   -0.01727    0.08444
 43 Cu   -0.02482    0.00125    0.06307
 44 Cu   -0.01308    0.00722   -0.01794
 45 Cu   -0.00872    0.02730   -0.02577
 46 Cu    0.03527   -0.00392    0.01955
 47 Cu   -0.00780    0.02799    0.00322
 48 Cu   -0.01676   -0.01251   -0.00277
 49 Cu   -0.01540   -0.01334   -0.00800
 50 Cu   -0.00398   -0.01558    0.03943
 51 Cu   -0.00350    0.00265   -0.00712
 52 Cu   -0.01578   -0.01139    0.01346
 53 Cu    0.00109    0.00892    0.03233
 54 Cl   -0.00904    0.01442   -0.03206
 55 Cl    0.01084    0.01037   -0.01542
 56 Cl    0.02007    0.00533    0.02067
 57 Cl    0.02592   -0.00747    0.01610
 58 Cl    0.08938   -0.02249   -0.00027
 59 Cl    0.01096    0.01416   -0.02094
 60 Cl    0.00716    0.00794   -0.02958
 61 Cl   -0.11000   -0.02301    0.00547
 62 Cl    0.05365   -0.03746   -0.01673
 63 Cl   -0.01612    0.01538   -0.01451
 64 Cl   -0.01012    0.00569    0.02078
 65 Cl    0.12171    0.01972   -0.02125
 66 Cl    0.03803    0.00530    0.00307
 67 Cl   -0.00206   -0.00059   -0.02080

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.062852    1.784610    9.948599    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.647322    0.540278   11.834019    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.276791    0.519605   11.858002    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.941260    1.840634   13.688263    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.648127    0.513801   15.555283    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.243346    0.519351   15.522132    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.956348    1.845339   17.402270    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.685663    0.503795   19.350125    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.331105    0.588193   19.194548    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.637615    3.133690   11.799004    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.638440    3.139090   15.543050    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.655680    3.135915   19.251304    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.279680    1.888788    9.832633    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.907216    0.531443   11.810514    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.195731    1.820446   13.693270    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.876011    0.523726   15.538310    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.204225    1.822839   17.393528    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.890282    0.560750   19.192636    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.664029    1.800301   10.001847    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.496814    4.411282   10.022521    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.241435    3.110489   11.830954    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.895762    3.103996   11.842241    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.570051    1.824890   13.707110    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.556646    4.436989   13.667664    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.262983    3.144304   15.532283    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.882984    3.141968   15.522520    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.582294    1.842079   17.391121    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.555206    4.476949   17.377929    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.258518    3.105348   19.222765    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.822824    3.103058   19.198260    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.901668    4.459809    9.899547    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.950483    7.054789    9.924066    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.639515    5.765061   11.812488    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.194035    5.739044   11.822277    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.936968    4.443779   13.696018    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.938029    7.072617   13.694343    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.649874    5.773975   15.533330    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.255238    5.752702   15.518304    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.928745    4.454944   17.387744    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.985940    7.048672   17.419322    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.592471    5.737641   19.240820    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.208120    5.751192   19.310916    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.109204    4.459376   10.009040    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.166410    7.050825    9.988014    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.863164    5.733422   11.854204    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.192092    4.442490   13.687113    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.178065    7.060887   13.674179    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.867331    5.750656   15.521336    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.185785    4.467255   17.382924    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.181239    7.065050   17.359427    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.793477    5.819626   19.246315    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.548675    7.010638   10.058099    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.552844    7.056740   13.674384    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.541660    7.064198   17.406252    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.501009    4.314989   21.122737    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.595256    3.049329    8.266704    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.108919    5.686529    5.584295    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.937053    1.908369   21.176258    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.530176    7.310626   21.087667    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.672930    0.329982    8.249102    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.775922    5.756580    8.369160    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.579582    2.019109   23.486552    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.353837    7.138592   20.975612    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.045291    0.404120    8.260535    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.988712    5.636003    4.848672    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.686013    1.721428   24.153360    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.913334    4.380993   20.804088    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.388660    3.638326    8.155651    ( 0.0000,  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 09:19:11 -4598.740521  -2.29
iter:   2 09:20:17 -4598.748515  -3.31  -2.67
iter:   3 09:21:26 -4598.653608c -4.04  -2.66
iter:   4 09:22:31 -4598.637546c -3.77  -2.88
iter:   5 09:23:31 -4598.633164c -4.68  -3.13
iter:   6 09:24:30 -4598.630010c -4.69  -3.24
iter:   7 09:25:31 -4598.633943c -4.54  -3.40
iter:   8 09:26:30 -4598.629907c -4.97  -3.57
iter:   9 09:27:28 -4598.629988c -5.19  -3.68
iter:  10 09:28:28 -4598.628763c -5.99  -3.71
iter:  11 09:29:34 -4598.628737c -5.80  -3.96
iter:  12 09:30:34 -4598.628732c -6.65  -4.19c
iter:  13 09:31:33 -4598.628673c -6.41  -4.30c
iter:  14 09:32:32 -4598.628674c -6.91  -4.43c
iter:  15 09:33:31 -4598.628646c -6.92  -4.53c
iter:  16 09:34:31 -4598.628664c -7.46c -4.64c

Converged after 16 iterations.

Dipole moment: (-35.096679, -40.473180, -0.251420) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +524.125061
Potential:     -551.116632
External:        +0.000000
XC:            -4570.616823
Entropy (-ST):   -0.541176
Local:           -0.749681
--------------------------
Free energy:   -4598.899252
Extrapolated:  -4598.628664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.29297    1.92540
  0   345     -0.19341    1.81021
  0   346     -0.12903    1.66721
  0   347      0.07949    0.76743

  1   344     -0.16879    1.76349
  1   345     -0.11009    1.61132
  1   346     -0.06189    1.43821
  1   347      0.20795    0.29399


Fermi level: 0.03211

No gap

Forces in eV/Ang:
  0 Cu   -0.05170    0.01235   -0.04679
  1 Cu    0.02735   -0.01729   -0.07798
  2 Cu   -0.00974   -0.02279   -0.00199
  3 Cu    0.01470   -0.00747    0.00831
  4 Cu    0.00236    0.02613   -0.05551
  5 Cu    0.01771    0.02007    0.02133
  6 Cu   -0.00290   -0.04175   -0.02234
  7 Cu   -0.02580   -0.01648   -0.02507
  8 Cu   -0.00518   -0.00027   -0.00993
  9 Cu    0.00321   -0.01150    0.01769
 10 Cu   -0.01402   -0.00192    0.00013
 11 Cu   -0.01719    0.02759    0.00197
 12 Cu   -0.01030   -0.03315    0.04181
 13 Cu    0.00606   -0.03143    0.04936
 14 Cu   -0.00977   -0.00223    0.00771
 15 Cu    0.01345   -0.01023    0.00856
 16 Cu   -0.01381   -0.00345   -0.02669
 17 Cu   -0.04447    0.02404    0.02605
 18 Cu    0.01318    0.02673   -0.07737
 19 Cu    0.00061    0.03764   -0.05537
 20 Cu    0.00870    0.03210    0.01837
 21 Cu    0.02081    0.04501   -0.00860
 22 Cu    0.02629   -0.00745   -0.02092
 23 Cu   -0.01594    0.00215   -0.00311
 24 Cu    0.00252   -0.02882    0.02357
 25 Cu   -0.01288    0.01020    0.03231
 26 Cu   -0.00599   -0.00948   -0.02578
 27 Cu    0.00799    0.00196   -0.02119
 28 Cu   -0.02482    0.02287    0.02685
 29 Cu   -0.02302    0.02276    0.00721
 30 Cu   -0.04003   -0.00495    0.00437
 31 Cu    0.00934    0.00694   -0.00419
 32 Cu    0.03468   -0.03206   -0.02708
 33 Cu   -0.01041    0.00318   -0.05719
 34 Cu   -0.00400   -0.02646   -0.01299
 35 Cu    0.03651    0.00811   -0.02507
 36 Cu   -0.01810   -0.03012   -0.00682
 37 Cu   -0.02775   -0.00135   -0.01094
 38 Cu   -0.01040   -0.03220    0.00986
 39 Cu   -0.02222    0.03372   -0.04035
 40 Cu   -0.01437    0.00050    0.02767
 41 Cu   -0.02360   -0.01277    0.03081
 42 Cu    0.02984   -0.06259    0.06326
 43 Cu   -0.01583    0.01417    0.06841
 44 Cu   -0.02477    0.01448   -0.01522
 45 Cu    0.00671    0.02810   -0.00697
 46 Cu    0.05055   -0.00448    0.03141
 47 Cu    0.00429    0.03640    0.01749
 48 Cu   -0.03089   -0.01770   -0.00432
 49 Cu   -0.02929   -0.01071   -0.01857
 50 Cu   -0.00252   -0.00654    0.05535
 51 Cu   -0.04720    0.03877    0.00334
 52 Cu   -0.02224   -0.00714    0.02979
 53 Cu    0.00525    0.02295    0.02196
 54 Cl   -0.01627    0.02488   -0.02939
 55 Cl    0.03702    0.01716    0.02359
 56 Cl    0.08693   -0.00236    0.00091
 57 Cl    0.04204   -0.01665    0.02551
 58 Cl    0.12200   -0.05128   -0.00574
 59 Cl    0.01122    0.02191   -0.01322
 60 Cl   -0.00466   -0.00660   -0.04412
 61 Cl   -0.21884   -0.05392    0.06599
 62 Cl    0.05607   -0.05090   -0.02226
 63 Cl   -0.01924    0.02178    0.02020
 64 Cl   -0.07660    0.00960    0.05535
 65 Cl    0.23654    0.04240   -0.07882
 66 Cl    0.03532    0.01555    0.01279
 67 Cl   -0.00374    0.00380    0.03032

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.073972    1.783614    9.951519    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.647708    0.537756   11.831528    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.274379    0.516579   11.861355    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.944162    1.840054   13.688442    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.649509    0.513724   15.551017    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.244921    0.519257   15.522711    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.962331    1.841273   17.400410    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.689775    0.508029   19.344995    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.331550    0.591199   19.198898    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.639226    3.132801   11.800109    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.641327    3.135849   15.547176    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.661184    3.135306   19.241207    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.293175    1.888003    9.828686    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.910535    0.525248   11.814892    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.197947    1.824999   13.695075    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.876592    0.524482   15.536810    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.201085    1.818305   17.390645    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.887044    0.559791   19.194990    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.679907    1.799266    9.998161    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.485366    4.411399   10.021681    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.243078    3.105843   11.832546    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.897096    3.101777   11.838404    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.575194    1.819592   13.705033    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.555780    4.429935   13.667201    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.264887    3.144483   15.532419    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.882190    3.145536   15.524804    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.583870    1.844059   17.391473    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.558105    4.481436   17.381651    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.260982    3.109173   19.225700    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.829988    3.103299   19.202746    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.889891    4.455919    9.892412    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.934542    7.053252    9.923675    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.637525    5.759670   11.810037    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.187078    5.732314   11.822168    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.936265    4.439525   13.697107    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.937407    7.069591   13.692875    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.646220    5.770289   15.532536    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.253280    5.756621   15.518022    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.933032    4.454850   17.386715    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.985199    7.050337   17.418806    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.589757    5.734564   19.239216    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.205767    5.751658   19.310682    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.099225    4.454341   10.012996    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.152290    7.048608    9.997875    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.856106    5.731220   11.855362    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.190277    4.444156   13.683306    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.180164    7.058125   13.675754    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.864102    5.753340   15.520550    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.185066    4.465258   17.381718    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.179561    7.062531   17.360662    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.790968    5.822425   19.262680    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.539127    7.008376   10.061488    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.549346    7.052658   13.673109    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.543851    7.064331   17.413905    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.537222    4.321140   21.120327    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.570706    3.037889    8.272166    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.100393    5.704266    5.582048    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.970864    1.912330   21.171740    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.594310    7.323468   21.107313    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.640844    0.318264    8.238404    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.740105    5.758286    8.369355    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.568325    2.026174   23.450573    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.408731    7.132176   20.959945    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.007281    0.420180    8.272731    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.975452    5.622173    4.839265    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.695854    1.725671   24.158924    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.940476    4.385801   20.801831    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.366449    3.668888    8.139393    ( 0.0000,  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 09:36:03 -4598.658068  -2.73
iter:   2 09:37:02 -4598.655840  -3.95  -3.03
iter:   3 09:38:04 -4598.654039c -4.58  -3.03
iter:   4 09:39:04 -4598.647049c -4.29  -3.11
iter:   5 09:40:05 -4598.643611c -5.21  -3.33
iter:   6 09:41:06 -4598.643768c -4.91  -3.46
iter:   7 09:42:05 -4598.643234c -5.51  -3.63
iter:   8 09:43:04 -4598.642899c -5.78  -3.94
iter:   9 09:44:03 -4598.642771c -6.62  -4.11c
iter:  10 09:45:02 -4598.642747c -5.94  -4.18c
iter:  11 09:46:01 -4598.642762c -6.96  -4.37c
iter:  12 09:47:01 -4598.642709c -7.07  -4.49c
iter:  13 09:48:01 -4598.642725c -7.15  -4.52c
iter:  14 09:49:01 -4598.642704c -7.21  -4.62c
iter:  15 09:50:01 -4598.642700c -7.91c -4.77c

Converged after 15 iterations.

Dipole moment: (-34.807765, -40.216711, -0.236939) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +524.029705
Potential:     -551.018180
External:        +0.000000
XC:            -4570.632242
Entropy (-ST):   -0.541776
Local:           -0.751096
--------------------------
Free energy:   -4598.913588
Extrapolated:  -4598.642700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.29072    1.92495
  0   345     -0.19105    1.80893
  0   346     -0.12805    1.66898
  0   347      0.08010    0.77223

  1   344     -0.16616    1.76136
  1   345     -0.10776    1.60907
  1   346     -0.05251    1.40635
  1   347      0.20461    0.30664


Fermi level: 0.03373

No gap

Forces in eV/Ang:
  0 Cu   -0.05022    0.00210   -0.04571
  1 Cu    0.02368   -0.00914   -0.05570
  2 Cu    0.00621   -0.01874   -0.00390
  3 Cu    0.00991   -0.01668    0.01274
  4 Cu    0.00499    0.01822   -0.03138
  5 Cu    0.01605    0.01383    0.01349
  6 Cu   -0.01703   -0.02790   -0.01228
  7 Cu   -0.03983   -0.01671   -0.01124
  8 Cu   -0.01062   -0.00348   -0.01378
  9 Cu    0.00609   -0.01909    0.01289
 10 Cu   -0.02484    0.00975   -0.01251
 11 Cu   -0.02234    0.00965    0.01946
 12 Cu   -0.02041   -0.02831    0.03849
 13 Cu   -0.01118   -0.00642    0.03212
 14 Cu   -0.00989   -0.02164    0.00050
 15 Cu    0.01348   -0.02457    0.01531
 16 Cu    0.00382    0.01391   -0.01369
 17 Cu   -0.03619    0.02016    0.02619
 18 Cu    0.00681    0.01373   -0.07704
 19 Cu    0.01016    0.01689   -0.05874
 20 Cu    0.01386    0.04039    0.00968
 21 Cu    0.01549    0.03321    0.00688
 22 Cu    0.01278    0.00851   -0.01035
 23 Cu   -0.01806    0.02283    0.00168
 24 Cu    0.00848   -0.02865    0.02690
 25 Cu   -0.00582    0.00093    0.01926
 26 Cu   -0.00200   -0.01216   -0.01285
 27 Cu    0.00360   -0.00327   -0.01491
 28 Cu   -0.01703    0.00832    0.01751
 29 Cu   -0.03185    0.02548    0.00024
 30 Cu   -0.04076   -0.00233    0.00060
 31 Cu    0.01746    0.00741   -0.01258
 32 Cu    0.01838   -0.02369   -0.01992
 33 Cu   -0.00991    0.01447   -0.05679
 34 Cu   -0.00821   -0.01545   -0.00459
 35 Cu    0.03369    0.01517   -0.01671
 36 Cu   -0.00528   -0.01975    0.00318
 37 Cu   -0.01964   -0.02421   -0.00299
 38 Cu   -0.01533   -0.02767    0.00265
 39 Cu   -0.02569    0.02072   -0.04792
 40 Cu   -0.00965    0.00976    0.01749
 41 Cu   -0.01985    0.00296    0.02907
 42 Cu    0.03317   -0.05408    0.02826
 43 Cu    0.00452    0.01985    0.02821
 44 Cu   -0.01901    0.01174   -0.00685
 45 Cu    0.00938    0.01291    0.01603
 46 Cu    0.03088   -0.00417    0.02086
 47 Cu    0.00674    0.02376    0.01764
 48 Cu   -0.03085   -0.00978    0.00116
 49 Cu   -0.02681   -0.00141   -0.01152
 50 Cu   -0.01224    0.00787    0.04277
 51 Cu   -0.05835    0.05802   -0.01430
 52 Cu   -0.01039    0.00040    0.03270
 53 Cu   -0.00128    0.02292   -0.00321
 54 Cl   -0.01297    0.02167   -0.02463
 55 Cl    0.03902    0.02285    0.02438
 56 Cl    0.07942   -0.00213   -0.00584
 57 Cl    0.04754   -0.02054   -0.00726
 58 Cl    0.12697   -0.04644   -0.00249
 59 Cl   -0.00018    0.00882    0.01325
 60 Cl   -0.01585   -0.00229   -0.04013
 61 Cl   -0.14595   -0.05060    0.06056
 62 Cl    0.04855   -0.04419   -0.02791
 63 Cl    0.00078    0.01461    0.03010
 64 Cl   -0.07224    0.01260    0.04434
 65 Cl    0.17841    0.03724   -0.05392
 66 Cl    0.03354   -0.00784    0.01882
 67 Cl    0.01969   -0.00140    0.04429

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.106536    1.780697    9.960071    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.648837    0.530371   11.824232    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.267315    0.507719   11.871174    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.952661    1.838353   13.688968    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.653556    0.513499   15.538521    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.249533    0.518982   15.524404    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.979850    1.829367   17.394961    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.701818    0.520428   19.329973    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.332855    0.600001   19.211639    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.643942    3.130196   11.803344    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.649784    3.126357   15.559262    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.677304    3.133522   19.211638    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.332694    1.885705    9.817127    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.920254    0.507106   11.827716    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.204435    1.838333   13.700362    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.878294    0.526694   15.532418    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.191887    1.805027   17.382203    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.877563    0.556980   19.201886    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.726404    1.796237    9.987366    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.451841    4.411741   10.019219    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.247891    3.092238   11.837209    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.901004    3.095281   11.827168    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.590256    1.804077   13.698951    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.553241    4.409277   13.665846    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.270462    3.145006   15.532818    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.879866    3.155982   15.531496    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.588488    1.849856   17.392503    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.566596    4.494577   17.392551    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.268199    3.120372   19.234296    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.850969    3.104004   19.215883    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.855402    4.444528    9.871517    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.887857    7.048752    9.922531    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.631696    5.743885   11.802860    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.166703    5.712605   11.821850    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.934206    4.427069   13.700294    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.935585    7.060731   13.688578    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.635520    5.759493   15.530211    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.247546    5.768095   15.517198    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.945587    4.454575   17.383700    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.983031    7.055214   17.417298    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.581807    5.725554   19.234519    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.198876    5.753024   19.309995    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.070001    4.439596   10.024581    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.110937    7.042116   10.026753    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.835437    5.724771   11.858755    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.184962    4.449035   13.672155    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.186311    7.050038   13.680367    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.854648    5.761200   15.518249    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.182958    4.459411   17.378186    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.174649    7.055151   17.364278    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.783622    5.830624   19.310606    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.511164    7.001752   10.071414    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.539104    7.040703   13.669374    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.550267    7.064722   17.436320    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.643272    4.339153   21.113269    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.498811    3.004386    8.288161    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.075427    5.756211    5.575469    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.069881    1.923929   21.158508    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.782128    7.361075   21.164846    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.546876    0.283946    8.207073    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.635212    5.763283    8.369929    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.535357    2.046866   23.345208    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.569488    7.113384   20.914065    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.895965    0.467213    8.308449    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.936619    5.581673    4.811717    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.724672    1.738097   24.175220    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.019964    4.399881   20.795222    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.301404    3.758390    8.091782    ( 0.0000,  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 09:51:37 -4598.836256  -1.79
iter:   2 09:52:43 -4598.830649  -2.92  -2.48
iter:   3 09:53:43 -4598.716708c -3.67  -2.55
iter:   4 09:54:43 -4598.667454c -3.25  -2.62
iter:   5 09:55:43 -4598.646193c -4.30  -2.90
iter:   6 09:56:43 -4598.649939c -3.93  -3.00
iter:   7 09:57:53 -4598.642487c -4.60  -3.15
iter:   8 09:58:55 -4598.640169c -4.78  -3.43
iter:   9 09:59:54 -4598.639337c -5.67  -3.66
iter:  10 10:00:52 -4598.639495c -5.37  -3.72
iter:  11 10:01:51 -4598.639444c -5.46  -3.73
iter:  12 10:02:49 -4598.639210c -6.50  -3.97
iter:  13 10:03:46 -4598.638950c -6.20  -4.08c
iter:  14 10:04:44 -4598.638881c -5.94  -4.19c
iter:  15 10:05:58 -4598.638885c -6.90  -4.35c
iter:  16 10:07:11 -4598.638876c -6.69  -4.42c
iter:  17 10:08:10 -4598.638860c -7.44c -4.59c

Converged after 17 iterations.

Dipole moment: (-31.965009, -39.138393, -0.189062) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +523.843050
Potential:     -550.813364
External:        +0.000000
XC:            -4570.642321
Entropy (-ST):   -0.544716
Local:           -0.753867
--------------------------
Free energy:   -4598.911218
Extrapolated:  -4598.638860

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.28378    1.92257
  0   345     -0.18319    1.80162
  0   346     -0.12621    1.67409
  0   347      0.07992    0.79069

  1   344     -0.16057    1.75737
  1   345     -0.09969    1.59516
  1   346     -0.01831    1.27168
  1   347      0.19037    0.35616


Fermi level: 0.03743

No gap

Forces in eV/Ang:
  0 Cu   -0.05846   -0.03844   -0.03473
  1 Cu    0.01343    0.01662    0.01266
  2 Cu    0.04266   -0.00743   -0.00374
  3 Cu   -0.00713   -0.04510    0.02259
  4 Cu    0.00982   -0.00201    0.03107
  5 Cu    0.01389   -0.00456   -0.01237
  6 Cu   -0.05589    0.00970    0.01540
  7 Cu   -0.07316   -0.00834    0.02918
  8 Cu   -0.02685   -0.04458    0.02224
  9 Cu    0.01573   -0.04260   -0.00364
 10 Cu   -0.05493    0.04099   -0.04820
 11 Cu   -0.03657   -0.04831    0.07097
 12 Cu   -0.07064    0.01393    0.06212
 13 Cu   -0.06054    0.06343   -0.01713
 14 Cu   -0.00797   -0.07685   -0.02144
 15 Cu    0.01418   -0.06584    0.03274
 16 Cu    0.05153    0.06529    0.02361
 17 Cu   -0.00377   -0.00673    0.04069
 18 Cu   -0.01539   -0.02700   -0.09022
 19 Cu    0.03605   -0.05056   -0.06314
 20 Cu    0.02916    0.06708   -0.01052
 21 Cu   -0.00037   -0.00529    0.05654
 22 Cu   -0.02689    0.05538    0.01704
 23 Cu   -0.02379    0.08401    0.01113
 24 Cu    0.02359   -0.02958    0.03574
 25 Cu    0.01661   -0.02726   -0.01868
 26 Cu    0.00985   -0.01905    0.02099
 27 Cu   -0.01149   -0.01895    0.00130
 28 Cu    0.00634   -0.02352    0.00245
 29 Cu   -0.05582    0.03266   -0.01950
 30 Cu   -0.04811    0.00750   -0.01700
 31 Cu    0.03851    0.00522   -0.03714
 32 Cu   -0.02663    0.00118   -0.00412
 33 Cu   -0.00838    0.04798   -0.05365
 34 Cu   -0.02141    0.01720    0.01637
 35 Cu    0.02991    0.03208    0.00574
 36 Cu    0.03088    0.00899    0.02935
 37 Cu    0.00228   -0.09035    0.01718
 38 Cu   -0.02704   -0.00997   -0.02182
 39 Cu   -0.04100   -0.01817   -0.07359
 40 Cu    0.01571    0.05601   -0.01237
 41 Cu    0.00362    0.03526    0.02030
 42 Cu    0.06080   -0.04067   -0.08668
 43 Cu    0.07515    0.04518   -0.09560
 44 Cu   -0.00862    0.00035    0.01742
 45 Cu    0.01633   -0.03183    0.08165
 46 Cu   -0.02534   -0.00219   -0.00977
 47 Cu    0.01469   -0.01308    0.01628
 48 Cu   -0.02871    0.00975    0.00846
 49 Cu   -0.01962    0.02554    0.00774
 50 Cu   -0.02586    0.05955    0.02791
 51 Cu   -0.08993    0.11596   -0.04926
 52 Cu    0.01812    0.02361    0.03793
 53 Cu   -0.01153    0.02059   -0.08192
 54 Cl    0.00614    0.00689   -0.02174
 55 Cl    0.04228    0.04912    0.02086
 56 Cl    0.08937   -0.01119   -0.00855
 57 Cl    0.06668   -0.03017   -0.10880
 58 Cl    0.14471   -0.02565   -0.05672
 59 Cl   -0.04436   -0.03993    0.09932
 60 Cl   -0.03722    0.01246   -0.04116
 61 Cl    0.02584   -0.04952    0.04679
 62 Cl   -0.01207   -0.01155   -0.02957
 63 Cl    0.06256   -0.01220    0.02593
 64 Cl   -0.07760    0.02181    0.05092
 65 Cl    0.04711    0.02381   -0.01017
 66 Cl    0.01058   -0.06457    0.05341
 67 Cl    0.08431   -0.01050    0.11164

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.087839    1.782371    9.955161    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.648189    0.534611   11.828421    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.271371    0.512806   11.865536    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.947781    1.839329   13.688666    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.651232    0.513628   15.545696    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.246885    0.519140   15.523432    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.969791    1.836203   17.398089    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.694903    0.513309   19.338599    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.332106    0.594947   19.204324    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.641234    3.131692   11.801486    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.644929    3.131807   15.552323    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.668049    3.134546   19.228616    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.310003    1.887025    9.823764    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.914673    0.517522   11.820353    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.200709    1.830677   13.697327    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.877317    0.525424   15.534940    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.197168    1.812651   17.387050    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.883007    0.558594   19.197927    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.699707    1.797976    9.993564    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.471090    4.411545   10.020633    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.245128    3.100050   11.834531    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.898760    3.099011   11.833620    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.581608    1.812985   13.702443    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.554698    4.421138   13.666624    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.267261    3.144706   15.532589    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.881201    3.149984   15.527654    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.585837    1.846527   17.391911    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.561721    4.487032   17.386293    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.264055    3.113941   19.229361    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.838922    3.103599   19.208340    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.875205    4.451069    9.883514    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.914662    7.051336    9.923188    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.635043    5.752948   11.806981    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.178402    5.723922   11.822033    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.935388    4.434221   13.698464    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.936631    7.065818   13.691045    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.641664    5.765692   15.531546    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.250839    5.761507   15.517671    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.938378    4.454733   17.385431    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.984276    7.052414   17.418164    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.586372    5.730727   19.237216    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.202833    5.752240   19.310389    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.086780    4.448062   10.017929    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.134681    7.045844   10.010172    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.847305    5.728473   11.856807    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.188014    4.446234   13.678558    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.182781    7.054682   13.677718    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.860076    5.756687   15.519570    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.184168    4.462768   17.380214    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.177470    7.059388   17.362202    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.787840    5.825917   19.283088    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.527220    7.005556   10.065715    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.544985    7.047567   13.671518    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.546583    7.064497   17.423450    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.582381    4.328810   21.117321    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.540091    3.023623    8.278977    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.089762    5.726386    5.579247    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.013028    1.917269   21.166105    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.674288    7.339482   21.131812    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.600830    0.303650    8.225062    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.695438    5.760414    8.369599    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.554286    2.034985   23.405706    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.477185    7.124173   20.940408    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.959879    0.440208    8.287941    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.958916    5.604927    4.827534    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.708126    1.730962   24.165863    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.974324    4.391797   20.799017    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.338751    3.707000    8.119119    ( 0.0000,  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 10:09:43 -4598.694178  -2.27
iter:   2 10:10:51 -4598.679042  -3.52  -2.80
iter:   3 10:11:51 -4598.658431c -3.75  -2.86
iter:   4 10:12:50 -4598.654824c -4.48  -3.08
iter:   5 10:13:49 -4598.653868c -4.28  -3.19
iter:   6 10:14:49 -4598.654968c -5.05  -3.38
iter:   7 10:15:54 -4598.655011c -5.12  -3.37
iter:   8 10:16:53 -4598.650716c -5.08  -3.50
iter:   9 10:17:51 -4598.650341c -5.66  -3.89
iter:  10 10:18:57 -4598.650304c -5.93  -3.96
iter:  11 10:19:56 -4598.650322c -6.12  -4.06c
iter:  12 10:20:55 -4598.650248c -6.78  -4.27c
iter:  13 10:21:53 -4598.650294c -7.21  -4.34c
iter:  14 10:22:52 -4598.650230c -6.69  -4.40c
iter:  15 10:23:52 -4598.650237c -7.48c -4.62c

Converged after 15 iterations.

Dipole moment: (-33.922748, -39.815879, -0.215654) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +523.927089
Potential:     -550.907626
External:        +0.000000
XC:            -4570.643902
Entropy (-ST):   -0.542791
Local:           -0.754403
--------------------------
Free energy:   -4598.921633
Extrapolated:  -4598.650237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.28757    1.92405
  0   345     -0.18776    1.80653
  0   346     -0.12694    1.67121
  0   347      0.08052    0.77934

  1   344     -0.16316    1.75908
  1   345     -0.10451    1.60487
  1   346     -0.03880    1.35596
  1   347      0.19949    0.32536


Fermi level: 0.03565

No gap

Forces in eV/Ang:
  0 Cu   -0.05221   -0.01451   -0.04141
  1 Cu    0.01957    0.00077   -0.02873
  2 Cu    0.02107   -0.01309   -0.00650
  3 Cu    0.00129   -0.02836    0.01571
  4 Cu    0.00793    0.00959   -0.00625
  5 Cu    0.01451    0.00617    0.00222
  6 Cu   -0.03231   -0.01111   -0.00107
  7 Cu   -0.05558   -0.01152    0.00620
  8 Cu   -0.01920   -0.01790   -0.01060
  9 Cu    0.01190   -0.02939    0.00597
 10 Cu   -0.03764    0.02289   -0.03229
 11 Cu   -0.02960   -0.01555    0.04367
 12 Cu   -0.03687   -0.01485    0.04194
 13 Cu   -0.03032    0.02347    0.01098
 14 Cu   -0.00786   -0.04527   -0.01087
 15 Cu    0.01341   -0.04210    0.02259
 16 Cu    0.02259    0.03507    0.00300
 17 Cu   -0.02227    0.00921    0.02862
 18 Cu   -0.00194   -0.00244   -0.08167
 19 Cu    0.01911   -0.00970   -0.06174
 20 Cu    0.01858    0.05248   -0.00172
 21 Cu    0.00869    0.01723    0.02815
 22 Cu   -0.00375    0.02850    0.00095
 23 Cu   -0.02060    0.04915    0.00426
 24 Cu    0.01537   -0.03003    0.03083
 25 Cu    0.00331   -0.01102    0.00235
 26 Cu    0.00381   -0.01503    0.00190
 27 Cu   -0.00335   -0.01033   -0.00864
 28 Cu   -0.00859   -0.00327    0.00614
 29 Cu   -0.03953    0.02775   -0.01030
 30 Cu   -0.03976    0.00153   -0.00394
 31 Cu    0.02931    0.00604   -0.02190
 32 Cu    0.00140   -0.01387   -0.01163
 33 Cu   -0.00975    0.02908   -0.05775
 34 Cu   -0.01499   -0.00193    0.00207
 35 Cu    0.03218    0.02286   -0.00940
 36 Cu    0.01016   -0.00717    0.01332
 37 Cu   -0.01015   -0.05253    0.00445
 38 Cu   -0.02062   -0.02001   -0.00685
 39 Cu   -0.03302    0.00441   -0.05826
 40 Cu    0.00059    0.02735    0.00423
 41 Cu   -0.01244    0.01651    0.02497
 42 Cu    0.04162   -0.04757   -0.02057
 43 Cu    0.03133    0.02926   -0.02622
 44 Cu   -0.01566    0.00771    0.00238
 45 Cu    0.01380   -0.00713    0.04392
 46 Cu    0.00654   -0.00378    0.00791
 47 Cu    0.01084    0.00821    0.01627
 48 Cu   -0.02991   -0.00007    0.00505
 49 Cu   -0.02225    0.01055   -0.00425
 50 Cu   -0.02240    0.03024    0.03172
 51 Cu   -0.07344    0.08300   -0.03377
 52 Cu    0.00181    0.01101    0.03509
 53 Cu   -0.00716    0.02151   -0.03684
 54 Cl   -0.01925    0.02272   -0.01570
 55 Cl    0.05070    0.03828    0.02052
 56 Cl    0.08828    0.00249   -0.01364
 57 Cl    0.04244   -0.01989   -0.05975
 58 Cl    0.11408   -0.04585   -0.01637
 59 Cl   -0.01795   -0.01231    0.06517
 60 Cl   -0.02347    0.01029   -0.02641
 61 Cl   -0.05004   -0.03978    0.02526
 62 Cl    0.01088   -0.03142   -0.02519
 63 Cl    0.05118   -0.00985    0.03359
 64 Cl   -0.06787    0.01239    0.03581
 65 Cl    0.08427    0.03255   -0.02455
 66 Cl    0.03598   -0.05080    0.04036
 67 Cl    0.04180   -0.01930    0.08072

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.070945    1.781237    9.922056    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.656625    0.533861   11.816702    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.266937    0.518061   11.858869    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.950416    1.837462   13.690412    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.650549    0.518842   15.536877    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.250038    0.522065   15.526376    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.961097    1.829484   17.395171    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.684039    0.511853   19.331181    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.325007    0.592617   19.202297    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.645619    3.126703   11.809978    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.637703    3.133571   15.550748    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.655155    3.133116   19.239643    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.294798    1.881805    9.859066    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.910083    0.519648   11.830487    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.198320    1.833378   13.695861    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.878561    0.522567   15.534704    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.190370    1.812437   17.385702    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.872932    0.561326   19.207182    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.688554    1.809813    9.981728    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.482025    4.431027   10.001274    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.247766    3.105120   11.827492    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.895265    3.112969   11.836143    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.582796    1.816224   13.698869    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.550157    4.425369   13.668576    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.263264    3.141295   15.537513    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.875912    3.153078   15.530628    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.580037    1.843340   17.389595    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.556782    4.487790   17.383418    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.251705    3.113721   19.229488    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.825407    3.104751   19.207688    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.880311    4.451593    9.893312    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.927604    7.051101    9.924469    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.644467    5.750521   11.808255    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.187278    5.726293   11.810964    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.936190    4.430728   13.696015    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.945400    7.067723   13.685913    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.637466    5.760690   15.530229    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.241954    5.761011   15.518667    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.929091    4.449837   17.388063    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.975620    7.058110   17.411056    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.584605    5.728617   19.240150    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.198563    5.754252   19.306110    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.100085    4.444161   10.034328    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.144721    7.057587   10.021731    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.844264    5.738930   11.853424    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.186026    4.454383   13.677801    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.188508    7.057791   13.680126    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.857718    5.763485   15.521932    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.175023    4.458684   17.383793    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.172298    7.055001   17.362749    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.789471    5.816849   19.288751    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.531103    7.017114   10.049261    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.544498    7.049042   13.676798    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.543642    7.065753   17.424976    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.523605    4.336549   21.111054    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.586746    3.047400    8.260946    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.109094    5.706407    5.606195    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.987186    1.898152   21.169709    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.658047    7.321168   21.117013    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.632731    0.332389    8.249476    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.756531    5.766897    8.360426    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.567394    2.017431   23.439997    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.432718    7.114048   20.947703    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.995781    0.415716    8.248226    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.976796    5.620307    4.870340    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.709325    1.735427   24.128867    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.952294    4.374107   20.815827    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.371070    3.674788    8.149924    ( 0.0000,  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 10:25:24 -4598.720551  -2.39
iter:   2 10:26:23 -4598.697517  -3.61  -2.76
iter:   3 10:27:21 -4598.701080c -4.13  -2.85
iter:   4 10:28:20 -4598.673887c -4.12  -2.85
iter:   5 10:29:18 -4598.663343c -4.19  -3.04
iter:   6 10:30:17 -4598.665440c -4.10  -3.27
iter:   7 10:31:16 -4598.664029c -5.46  -3.48
iter:   8 10:32:15 -4598.659748c -4.46  -3.57
iter:   9 10:33:15 -4598.660101c -5.60  -3.83
iter:  10 10:34:14 -4598.659520c -6.11  -3.86
iter:  11 10:35:15 -4598.659383c -6.40  -4.00c
iter:  12 10:36:14 -4598.659371c -6.39  -4.13c
iter:  13 10:37:13 -4598.659349c -6.91  -4.31c
iter:  14 10:38:13 -4598.659312c -6.59  -4.37c
iter:  15 10:39:11 -4598.659321c -7.42c -4.54c

Converged after 15 iterations.

Dipole moment: (-34.701470, -40.387736, -0.214800) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +524.694344
Potential:     -551.489213
External:        +0.000000
XC:            -4570.843990
Entropy (-ST):   -0.541232
Local:           -0.749846
--------------------------
Free energy:   -4598.929937
Extrapolated:  -4598.659321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.29148    1.92683
  0   345     -0.18995    1.81026
  0   346     -0.12428    1.66373
  0   347      0.08200    0.77212

  1   344     -0.16641    1.76579
  1   345     -0.10687    1.61216
  1   346     -0.05185    1.41141
  1   347      0.20427    0.31245


Fermi level: 0.03561

No gap

Forces in eV/Ang:
  0 Cu   -0.01138    0.01412   -0.01075
  1 Cu   -0.01022    0.00141    0.02255
  2 Cu    0.02545    0.01193   -0.00474
  3 Cu    0.00232   -0.01913    0.00147
  4 Cu    0.00871   -0.01450    0.03396
  5 Cu    0.00365   -0.00722   -0.01480
  6 Cu   -0.03381    0.02977    0.01937
  7 Cu   -0.05720   -0.01047    0.01257
  8 Cu   -0.02266    0.00186   -0.02492
  9 Cu    0.01031   -0.02376   -0.00502
 10 Cu   -0.02623    0.01817   -0.03399
 11 Cu   -0.02800   -0.01627    0.02472
 12 Cu   -0.01705   -0.03498   -0.00805
 13 Cu   -0.01588    0.04700   -0.04453
 14 Cu   -0.00159   -0.04357   -0.02094
 15 Cu    0.00348   -0.02702    0.00519
 16 Cu    0.02293    0.03782    0.01664
 17 Cu   -0.00452    0.00817   -0.00268
 18 Cu   -0.01363    0.00129    0.01225
 19 Cu    0.01251   -0.02977   -0.03717
 20 Cu    0.00979    0.02659   -0.04540
 21 Cu   -0.01305   -0.02236    0.03348
 22 Cu   -0.02187    0.03471    0.01986
 23 Cu   -0.00999    0.04886    0.00902
 24 Cu    0.01039   -0.00696    0.00829
 25 Cu    0.00748   -0.01856   -0.02608
 26 Cu    0.00620   -0.00693    0.03205
 27 Cu   -0.00970   -0.00997    0.00474
 28 Cu    0.00060   -0.03899   -0.04079
 29 Cu   -0.02769    0.01975   -0.00719
 30 Cu    0.00512    0.00106   -0.00616
 31 Cu    0.02278    0.01117   -0.02732
 32 Cu   -0.01954    0.01112    0.01499
 33 Cu   -0.00615    0.03006   -0.02552
 34 Cu   -0.00853    0.01634    0.00491
 35 Cu    0.00396    0.00687    0.00248
 36 Cu    0.01942    0.01282    0.01486
 37 Cu    0.00924   -0.05064    0.01294
 38 Cu   -0.02438   -0.00549   -0.01398
 39 Cu   -0.01210   -0.01980   -0.02232
 40 Cu   -0.01768    0.00710   -0.01715
 41 Cu   -0.01455    0.04433   -0.01810
 42 Cu    0.01148    0.01096   -0.05817
 43 Cu    0.01516   -0.01620   -0.04763
 44 Cu   -0.00341    0.00311    0.00768
 45 Cu    0.00234   -0.02834    0.03934
 46 Cu   -0.02425   -0.00007   -0.01960
 47 Cu    0.00182   -0.01817    0.00655
 48 Cu   -0.00756    0.01586    0.01374
 49 Cu   -0.00453    0.01765    0.00533
 50 Cu   -0.03421    0.01435   -0.02183
 51 Cu   -0.03602    0.04266   -0.06243
 52 Cu    0.02495    0.01331    0.00766
 53 Cu   -0.02416   -0.00078   -0.04880
 54 Cl    0.03335   -0.00259    0.06363
 55 Cl    0.00977    0.02440    0.00894
 56 Cl   -0.05494    0.00968    0.02445
 57 Cl    0.05242   -0.03970   -0.05138
 58 Cl    0.10092   -0.00386    0.04063
 59 Cl    0.01005   -0.01802    0.02874
 60 Cl   -0.03900    0.01223    0.02741
 61 Cl    0.21312    0.01122   -0.07913
 62 Cl    0.03255    0.00328   -0.00971
 63 Cl    0.06211   -0.00108    0.07243
 64 Cl    0.05887    0.00682   -0.02885
 65 Cl   -0.17403   -0.01132    0.09654
 66 Cl    0.01165   -0.05529    0.00335
 67 Cl    0.03523   -0.01742    0.05580

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.082354    1.773573    9.919845    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.653755    0.536083   11.815250    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.265315    0.514529   11.858569    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.948726    1.833899   13.696343    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.650617    0.518989   15.538269    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.252479    0.519593   15.527697    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.963782    1.827561   17.392066    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.683719    0.506599   19.327342    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.321674    0.591271   19.198968    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.648011    3.123681   11.808048    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.634090    3.137749   15.550041    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.657943    3.130606   19.231166    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.309046    1.882367    9.855820    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.901323    0.522318   11.829696    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.195637    1.827341   13.697088    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.878571    0.514951   15.540109    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.196657    1.816836   17.384298    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.871639    0.563251   19.206012    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.704391    1.808589    9.968982    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.474218    4.425506    9.999194    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.250515    3.103579   11.826890    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.899493    3.111494   11.836536    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.581920    1.816738   13.700807    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.546165    4.427623   13.668241    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.268185    3.137531   15.542668    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.876054    3.150452   15.533230    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.585563    1.840450   17.389929    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.559886    4.490815   17.388679    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.256174    3.111826   19.228606    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.829524    3.111571   19.205186    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.864428    4.445499    9.894859    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.912170    7.051179    9.930958    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.629858    5.746843   11.806234    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.172999    5.725586   11.808864    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.931767    4.429533   13.697357    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.941287    7.070242   13.684718    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.637203    5.759944   15.532736    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.241127    5.753635   15.518385    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.929330    4.447392   17.385722    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.974805    7.057212   17.403718    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.581482    5.724555   19.237749    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.197077    5.761897   19.305924    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.092997    4.439276   10.021144    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.128184    7.059042   10.019538    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.833750    5.734178   11.852715    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.185516    4.450079   13.684248    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.182318    7.054605   13.680737    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.858098    5.761495   15.522444    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.169946    4.462486   17.387914    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.169305    7.052477   17.366521    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.782547    5.828393   19.312644    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.505538    7.017715   10.052178    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.538107    7.048793   13.680887    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.546777    7.065915   17.423068    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.568472    4.345440   21.106070    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.576455    3.042782    8.266479    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.091935    5.726380    5.578084    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.035125    1.898614   21.151389    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.756820    7.336705   21.152674    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.605019    0.319655    8.250291    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.718610    5.773308    8.355300    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.560857    2.023847   23.411421    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.497783    7.102149   20.926759    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.963953    0.426932    8.260928    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.956045    5.612282    4.834432    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.714745    1.739659   24.172309    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.976631    4.364390   20.819491    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.375325    3.702897    8.136979    ( 0.0000,  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 10:40:49 -4598.742587  -2.50
iter:   2 10:41:47 -4598.725408  -3.63  -2.76
iter:   3 10:42:52 -4598.702414c -4.29  -2.90
iter:   4 10:43:53 -4598.686270c -3.85  -2.90
iter:   5 10:44:54 -4598.678278c -4.58  -3.19
iter:   6 10:45:54 -4598.679368c -4.81  -3.37
iter:   7 10:46:55 -4598.677914c -4.81  -3.50
iter:   8 10:48:01 -4598.677551c -5.93  -3.80
iter:   9 10:49:01 -4598.677320c -5.92  -3.93
iter:  10 10:50:02 -4598.677047c -5.92  -3.93
iter:  11 10:51:01 -4598.677088c -6.15  -4.01c
iter:  12 10:52:00 -4598.677022c -7.04  -4.31c
iter:  13 10:53:00 -4598.676976c -6.52  -4.40c
iter:  14 10:54:00 -4598.676987c -7.60c -4.54c

Converged after 14 iterations.

Dipole moment: (-32.946710, -40.229477, -0.217893) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +524.108876
Potential:     -551.047172
External:        +0.000000
XC:            -4570.708434
Entropy (-ST):   -0.541934
Local:           -0.759291
--------------------------
Free energy:   -4598.947954
Extrapolated:  -4598.676987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.28382    1.92584
  0   345     -0.18286    1.80881
  0   346     -0.11927    1.66717
  0   347      0.08748    0.77579

  1   344     -0.15804    1.76139
  1   345     -0.09897    1.60701
  1   346     -0.03699    1.37503
  1   347      0.20371    0.33081


Fermi level: 0.04186

No gap

Forces in eV/Ang:
  0 Cu    0.00144    0.04343    0.01168
  1 Cu   -0.01553   -0.00253    0.05840
  2 Cu    0.01342    0.02357    0.00936
  3 Cu    0.01324   -0.00110   -0.02021
  4 Cu    0.00549   -0.02271    0.03164
  5 Cu   -0.00045   -0.00540   -0.01675
  6 Cu   -0.02860    0.02966    0.02827
  7 Cu   -0.04673    0.00268   -0.00848
  8 Cu   -0.03702   -0.04077    0.07208
  9 Cu    0.00278   -0.01501    0.01608
 10 Cu   -0.00392   -0.00675   -0.02223
 11 Cu   -0.02714   -0.00525    0.02026
 12 Cu   -0.03163   -0.03066    0.00304
 13 Cu   -0.00057    0.02587   -0.03578
 14 Cu    0.00409   -0.01986   -0.01465
 15 Cu   -0.00240    0.00502   -0.01616
 16 Cu   -0.00685    0.01414    0.01743
 17 Cu   -0.00636   -0.01214    0.01424
 18 Cu   -0.02173    0.01922    0.06039
 19 Cu    0.02083   -0.00335   -0.01229
 20 Cu    0.00412    0.01357   -0.03725
 21 Cu   -0.02436   -0.01413    0.01484
 22 Cu   -0.02038    0.02576    0.01901
 23 Cu   -0.00428    0.02849    0.01084
 24 Cu   -0.01213    0.00484   -0.00946
 25 Cu    0.00058   -0.01262   -0.03228
 26 Cu   -0.00195    0.00778    0.03217
 27 Cu   -0.02619   -0.00394    0.01123
 28 Cu   -0.00583   -0.00932   -0.01401
 29 Cu   -0.02956    0.01071    0.01455
 30 Cu    0.04365    0.02356   -0.00337
 31 Cu   -0.00672    0.00037   -0.03111
 32 Cu   -0.01853    0.02220    0.02240
 33 Cu    0.00768    0.01111   -0.00257
 34 Cu    0.00653    0.01137   -0.00206
 35 Cu   -0.00197   -0.01953    0.00364
 36 Cu    0.01065    0.01272    0.00688
 37 Cu    0.00950   -0.02068    0.01412
 38 Cu   -0.01610    0.00093   -0.00548
 39 Cu   -0.01279   -0.01903    0.00398
 40 Cu   -0.02435    0.02024   -0.01419
 41 Cu   -0.00924    0.00834   -0.02933
 42 Cu   -0.02102    0.02869   -0.03230
 43 Cu   -0.00927   -0.05510   -0.02625
 44 Cu    0.00732    0.00959   -0.00794
 45 Cu   -0.01462   -0.01964    0.00703
 46 Cu   -0.01256    0.00357   -0.02279
 47 Cu   -0.00926   -0.01884    0.00272
 48 Cu    0.00947    0.00862   -0.00495
 49 Cu   -0.00015    0.01670    0.01168
 50 Cu   -0.02155    0.00943    0.00028
 51 Cu    0.03365    0.00316   -0.05492
 52 Cu    0.03328    0.00824   -0.01287
 53 Cu   -0.03270   -0.01408   -0.03460
 54 Cl    0.04107   -0.02320    0.03724
 55 Cl   -0.00900    0.00757   -0.02382
 56 Cl   -0.05209    0.00575    0.04967
 57 Cl    0.08989   -0.07341   -0.03809
 58 Cl    0.10229    0.03775   -0.05319
 59 Cl    0.03185   -0.04099   -0.02570
 60 Cl    0.00763   -0.00938    0.04999
 61 Cl   -0.01223   -0.03330    0.00342
 62 Cl    0.01398    0.02868   -0.01775
 63 Cl    0.02782    0.04031    0.03301
 64 Cl    0.06924    0.00286   -0.00927
 65 Cl    0.04013    0.01977   -0.00964
 66 Cl   -0.00278   -0.03469   -0.00916
 67 Cl   -0.00383   -0.00200    0.04793

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.104388    1.773312    9.931091    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.648382    0.533836   11.820306    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.264758    0.509075   11.861513    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.952750    1.825655   13.699435    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.654082    0.513130   15.544127    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.256384    0.517928   15.527524    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.964602    1.827378   17.394910    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.681045    0.505317   19.319813    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.317380    0.587494   19.213141    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.652784    3.116442   11.807847    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.630352    3.136262   15.547094    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.658704    3.127083   19.216370    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.330552    1.876110    9.848590    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.892969    0.522412   11.826781    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.197702    1.815885   13.695963    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.877763    0.508670   15.541273    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.197599    1.820730   17.382741    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.869729    0.562588   19.208412    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.736498    1.805220    9.958341    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.457887    4.416782    9.992239    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.253940    3.104833   11.824576    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.901779    3.104519   11.836120    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.582327    1.818186   13.701758    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.539866    4.431001   13.668049    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.274653    3.132634   15.548307    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.876163    3.147883   15.530523    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.591540    1.840841   17.397736    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.562679    4.494243   17.402098    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.261099    3.112615   19.231102    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.834885    3.117371   19.212286    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.842449    4.443325    9.884835    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.873250    7.050239    9.931906    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.610561    5.739789   11.803721    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.151829    5.722309   11.803740    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.924850    4.426272   13.703148    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.937966    7.066544   13.685584    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.631834    5.760506   15.536834    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.239841    5.741096   15.523101    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.929436    4.444702   17.380085    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.969066    7.054584   17.393111    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.572464    5.722588   19.228872    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.190897    5.771840   19.302959    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.074036    4.429484   10.003956    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.090647    7.052279   10.018662    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.816649    5.726284   11.847249    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.181298    4.442361   13.690175    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.173825    7.047684   13.677113    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.852758    5.759616   15.525946    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.163057    4.466195   17.388480    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.162994    7.055386   17.373000    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.769818    5.846204   19.350569    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.462501    7.016779   10.052307    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.534072    7.044386   13.683831    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.547944    7.066400   17.424379    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.664310    4.359630   21.101260    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.539855    3.023158    8.276818    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.066832    5.767828    5.568570    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.137489    1.895163   21.119590    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.948447    7.367870   21.200717    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.548464    0.282094    8.233639    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.646149    5.781419    8.351040    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.543730    2.039294   23.322649    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.625856    7.086340   20.887464    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.905945    0.472077    8.291539    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.926270    5.590228    4.809564    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.734639    1.747430   24.204087    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.031943    4.354009   20.820007    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.357455    3.766721    8.118352    ( 0.0000,  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 10:55:32 -4598.799137  -2.01
iter:   2 10:56:32 -4598.763583  -3.18  -2.65
iter:   3 10:57:31 -4598.766371c -3.78  -2.67
iter:   4 10:58:31 -4598.710325c -3.90  -2.73
iter:   5 10:59:31 -4598.700297c -4.13  -2.92
iter:   6 11:00:33 -4598.702018c -3.92  -3.09
iter:   7 11:01:35 -4598.698219c -5.20  -3.30
iter:   8 11:02:34 -4598.692538c -4.43  -3.41
iter:   9 11:03:34 -4598.692243c -5.55  -3.72
iter:  10 11:04:35 -4598.691890c -5.50  -3.81
iter:  11 11:05:36 -4598.691920c -6.44  -3.96
iter:  12 11:06:36 -4598.691730c -6.19  -4.01c
iter:  13 11:07:35 -4598.691729c -6.09  -4.17c
iter:  14 11:08:35 -4598.691718c -6.79  -4.32c
iter:  15 11:09:34 -4598.691678c -6.75  -4.40c
iter:  16 11:10:33 -4598.691707c -7.19  -4.54c
iter:  17 11:11:32 -4598.691686c -7.35  -4.59c
iter:  18 11:12:32 -4598.691687c -8.26c -4.83c

Converged after 18 iterations.

Dipole moment: (-28.294885, -39.214585, -0.195167) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +523.883932
Potential:     -550.868015
External:        +0.000000
XC:            -4570.672959
Entropy (-ST):   -0.543071
Local:           -0.763109
--------------------------
Free energy:   -4598.963222
Extrapolated:  -4598.691687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.26327    1.92349
  0   345     -0.16210    1.80280
  0   346     -0.10584    1.67785
  0   347      0.10331    0.78287

  1   344     -0.13955    1.75891
  1   345     -0.07749    1.59369
  1   346      0.00286    1.27437
  1   347      0.20644    0.37309


Fermi level: 0.05918

No gap

Forces in eV/Ang:
  0 Cu    0.00768    0.03341    0.03353
  1 Cu   -0.01217   -0.01410    0.06159
  2 Cu   -0.01179    0.03097    0.00863
  3 Cu    0.00464    0.02816   -0.02667
  4 Cu   -0.00892   -0.01279    0.00944
  5 Cu   -0.00457   -0.00548   -0.00303
  6 Cu    0.00114    0.00170    0.02453
  7 Cu   -0.03274    0.01166   -0.06423
  8 Cu   -0.04465   -0.03331    0.08691
  9 Cu   -0.01438    0.01383    0.02401
 10 Cu    0.01966   -0.02572   -0.00095
 11 Cu   -0.02460    0.00993    0.02059
 12 Cu   -0.05066    0.00253    0.04533
 13 Cu    0.01012   -0.01220   -0.00590
 14 Cu   -0.00379    0.01066    0.00133
 15 Cu   -0.01027    0.03126   -0.02394
 16 Cu   -0.02927   -0.00667    0.01832
 17 Cu   -0.00993   -0.02855    0.02857
 18 Cu   -0.04818    0.01769    0.04525
 19 Cu    0.02443    0.01064    0.01883
 20 Cu    0.00053    0.00211   -0.00313
 21 Cu   -0.01156    0.01277   -0.00099
 22 Cu   -0.01417    0.00629    0.01113
 23 Cu   -0.00262    0.00168    0.00423
 24 Cu   -0.03486    0.00602   -0.01718
 25 Cu   -0.01292   -0.00826   -0.01137
 26 Cu   -0.01780    0.00738    0.00949
 27 Cu   -0.03734    0.00266    0.01049
 28 Cu   -0.02168    0.03452    0.03555
 29 Cu   -0.01918    0.01244    0.02595
 30 Cu    0.06920    0.04118    0.02410
 31 Cu   -0.01568   -0.00731   -0.02590
 32 Cu   -0.02862    0.02257    0.02131
 33 Cu    0.00840   -0.00369    0.02236
 34 Cu    0.01804    0.00647   -0.02462
 35 Cu   -0.01759   -0.03785    0.00094
 36 Cu   -0.00159    0.00200   -0.01032
 37 Cu    0.00863    0.02522   -0.00107
 38 Cu   -0.00998   -0.00016    0.01642
 39 Cu   -0.01471   -0.00626    0.03100
 40 Cu   -0.01550    0.03581   -0.00298
 41 Cu    0.02005   -0.06574   -0.03820
 42 Cu   -0.05026    0.01977    0.04669
 43 Cu   -0.00015   -0.04646   -0.02120
 44 Cu    0.00856    0.00558   -0.00303
 45 Cu   -0.02438   -0.00407   -0.03042
 46 Cu    0.00660    0.00800   -0.00878
 47 Cu   -0.00101   -0.01938   -0.00871
 48 Cu    0.01780   -0.00612   -0.01493
 49 Cu   -0.00731    0.00497    0.01723
 50 Cu    0.00762   -0.00089    0.02688
 51 Cu    0.08677   -0.00604   -0.03671
 52 Cu    0.01890    0.00663   -0.02189
 53 Cu   -0.01924   -0.02052   -0.01895
 54 Cl    0.02877   -0.03583   -0.04229
 55 Cl    0.00884   -0.00539   -0.05873
 56 Cl    0.04598   -0.00074    0.01158
 57 Cl    0.13663   -0.06473   -0.03438
 58 Cl    0.08827    0.03336   -0.13935
 59 Cl    0.04741   -0.04370   -0.04918
 60 Cl    0.00139   -0.01169    0.01354
 61 Cl   -0.23623   -0.08348    0.17390
 62 Cl   -0.06114    0.04876    0.00755
 63 Cl    0.02571    0.03675   -0.04903
 64 Cl   -0.02627    0.01163    0.02759
 65 Cl    0.29804    0.06534   -0.13473
 66 Cl    0.00139   -0.03678   -0.01338
 67 Cl    0.02051   -0.00093   -0.02955

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.105840    1.779363    9.925170    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.645320    0.529508   11.824443    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.261738    0.513219   11.857082    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.955932    1.822020   13.698154    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.654524    0.508949   15.548551    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.257826    0.517423   15.528706    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.958043    1.828040   17.400179    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.671740    0.504751   19.308117    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.310816    0.584209   19.225575    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.655585    3.110645   11.811311    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.624756    3.133193   15.543504    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.644125    3.126263   19.217596    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.326403    1.866947    9.859035    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.886530    0.525165   11.822613    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.197360    1.809707   13.693186    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.875584    0.506844   15.538700    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.189827    1.822431   17.384473    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.867272    0.559683   19.216183    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.739099    1.810050    9.949246    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.460714    4.419577    9.976191    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.256269    3.109254   11.815218    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.898147    3.105305   11.836799    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.579176    1.822683   13.703291    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.533765    4.436493   13.669689    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.271649    3.130013   15.552079    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.872180    3.146401   15.527610    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.588192    1.840542   17.404952    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.556097    4.494271   17.410480    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.251106    3.115867   19.235810    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.823993    3.119339   19.220114    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.847525    4.449289    9.887548    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.857074    7.049824    9.928771    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.603288    5.739256   11.807409    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.148436    5.723945   11.796768    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.922581    4.424697   13.702955    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.937763    7.062261   13.684906    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.626200    5.760477   15.537925    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.236339    5.735291   15.527526    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.920996    4.442332   17.381136    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.960497    7.052971   17.390652    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.565215    5.724122   19.229479    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.187135    5.773422   19.300253    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.069663    4.426179   10.005680    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.075839    7.051199   10.016482    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.807200    5.727602   11.841913    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.175338    4.439575   13.690772    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.169614    7.047086   13.672928    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.847707    5.758608   15.529531    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.156215    4.465694   17.390675    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.157177    7.057342   17.379306    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.764973    5.847271   19.368183    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.447001    7.021030   10.035381    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.535675    7.044281   13.684541    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.544028    7.064722   17.423860    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.686815    4.365824   21.104056    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.556581    3.026665    8.262531    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.061277    5.777241    5.567295    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.180064    1.877380   21.102990    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.030967    7.375501   21.205251    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.570622    0.275819    8.224037    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.660670    5.786248    8.348227    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.541923    2.043393   23.327406    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.640304    7.080391   20.885838    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.926812    0.487928    8.281334    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.917544    5.603560    4.804459    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.747475    1.742797   24.209349    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.034932    4.332544   20.829562    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.381552    3.776533    8.126167    ( 0.0000,  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 11:14:07 -4598.871075  -2.65
iter:   2 11:15:06 -4598.818527  -3.38  -2.67
iter:   3 11:16:06 -4598.732778c -3.98  -2.76
iter:   4 11:17:06 -4598.718948c -5.10  -3.02
iter:   5 11:18:05 -4598.716344c -4.27  -3.18
iter:   6 11:19:06 -4598.714293c -5.08  -3.43
iter:   7 11:20:05 -4598.714165c -5.18  -3.57
iter:   8 11:21:03 -4598.713859c -6.15  -3.74
iter:   9 11:22:01 -4598.713579c -5.44  -3.84
iter:  10 11:22:59 -4598.713557c -6.34  -3.95
iter:  11 11:24:30 -4598.713479c -6.75  -4.03c
iter:  12 11:25:39 -4598.713447c -6.94  -4.27c
iter:  13 11:26:36 -4598.713459c -7.13  -4.38c
iter:  14 11:27:34 -4598.713454c -7.59c -4.44c

Converged after 14 iterations.

Dipole moment: (-26.080799, -38.840331, -0.171217) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +523.718791
Potential:     -550.745021
External:        +0.000000
XC:            -4570.650823
Entropy (-ST):   -0.542330
Local:           -0.765235
--------------------------
Free energy:   -4598.984619
Extrapolated:  -4598.713454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.25874    1.92426
  0   345     -0.15754    1.80461
  0   346     -0.10067    1.67897
  0   347      0.11099    0.77290

  1   344     -0.13476    1.76059
  1   345     -0.07277    1.59649
  1   346      0.00688    1.28160
  1   347      0.21070    0.37713


Fermi level: 0.06477

No gap

Forces in eV/Ang:
  0 Cu    0.00528    0.03450    0.03842
  1 Cu   -0.00212   -0.02363    0.02667
  2 Cu   -0.01542    0.02444   -0.00058
  3 Cu   -0.00825    0.04218   -0.01884
  4 Cu   -0.01960    0.00134   -0.01055
  5 Cu   -0.01452   -0.00352    0.00805
  6 Cu    0.02264   -0.00867    0.00955
  7 Cu   -0.02917   -0.00240   -0.07115
  8 Cu   -0.05268    0.01291    0.01216
  9 Cu   -0.02658    0.03586    0.00244
 10 Cu    0.02868   -0.02717    0.01040
 11 Cu   -0.00945    0.01752    0.02188
 12 Cu   -0.02717    0.01502    0.03179
 13 Cu    0.00609   -0.02955    0.00721
 14 Cu   -0.01206    0.02224    0.01427
 15 Cu   -0.01429    0.03722   -0.01637
 16 Cu   -0.03824   -0.01488    0.00651
 17 Cu   -0.02474   -0.01234    0.01781
 18 Cu   -0.05611   -0.01226    0.03566
 19 Cu    0.00820    0.01780    0.05242
 20 Cu   -0.00171   -0.00222    0.01730
 21 Cu   -0.00476    0.01896   -0.00310
 22 Cu   -0.00774   -0.00780   -0.00678
 23 Cu    0.00160   -0.01930   -0.00751
 24 Cu   -0.04105    0.01036   -0.01694
 25 Cu   -0.01767   -0.00285    0.01063
 26 Cu   -0.02615    0.00467   -0.00257
 27 Cu   -0.02444   -0.00232   -0.00632
 28 Cu   -0.02830    0.03128    0.04611
 29 Cu   -0.01407   -0.00426    0.01259
 30 Cu    0.05630    0.03398    0.03825
 31 Cu   -0.00028   -0.00379   -0.02283
 32 Cu   -0.02464    0.01847    0.00550
 33 Cu    0.01280   -0.00251    0.02378
 34 Cu    0.01444    0.00474   -0.02709
 35 Cu   -0.02685   -0.03379    0.00593
 36 Cu   -0.00772   -0.00471   -0.01845
 37 Cu    0.00276    0.04505   -0.01385
 38 Cu   -0.00886    0.00010    0.01909
 39 Cu   -0.00920   -0.00091    0.03694
 40 Cu   -0.00450    0.02045    0.00429
 41 Cu    0.01881   -0.08024   -0.02695
 42 Cu   -0.00892   -0.00441    0.03471
 43 Cu    0.03805   -0.00571   -0.05060
 44 Cu    0.00558    0.00560   -0.00084
 45 Cu   -0.01867    0.00613   -0.04191
 46 Cu    0.00984    0.01277    0.00212
 47 Cu    0.00932   -0.01926   -0.01253
 48 Cu    0.01190   -0.00374   -0.01730
 49 Cu   -0.00981   -0.00352    0.00559
 50 Cu    0.01014   -0.00710    0.00426
 51 Cu    0.08397   -0.01655    0.00320
 52 Cu    0.00151    0.00650   -0.01502
 53 Cu    0.00109   -0.02128    0.00044
 54 Cl   -0.00238   -0.03223   -0.06860
 55 Cl    0.02277   -0.02066   -0.06247
 56 Cl    0.02890    0.00508    0.01250
 57 Cl    0.13361   -0.04184   -0.03225
 58 Cl    0.03848    0.00186   -0.07598
 59 Cl    0.00504   -0.05039    0.02967
 60 Cl   -0.00287   -0.00884   -0.01261
 61 Cl   -0.09114   -0.05533    0.10501
 62 Cl   -0.06314    0.04918    0.01775
 63 Cl    0.00475    0.03670   -0.06142
 64 Cl    0.00223    0.01105    0.00738
 65 Cl    0.14561    0.04045   -0.05403
 66 Cl    0.02873   -0.03631    0.00185
 67 Cl   -0.02560    0.00815   -0.01596

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.096043    1.790828    9.911244    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.646689    0.521123   11.832789    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.260034    0.525866   11.851801    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.958484    1.824913   13.694403    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.651607    0.505715   15.550214    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.255883    0.517770   15.529863    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.948652    1.829656   17.405581    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.645793    0.502238   19.287931    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.287105    0.582815   19.228923    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.652857    3.109830   11.818058    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.622280    3.128219   15.538608    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.630171    3.127503   19.229821    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.308161    1.857960    9.886729    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.884940    0.527375   11.820990    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.195785    1.808787   13.691238    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.871801    0.512369   15.531312    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.174963    1.823540   17.386157    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.851192    0.558702   19.223792    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.717248    1.820683    9.951328    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.467177    4.430296    9.965548    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.255859    3.116781   11.805462    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.887985    3.111419   11.841046    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.574487    1.829743   13.704285    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.529057    4.442994   13.672196    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.261274    3.130589   15.551340    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.866247    3.146872   15.524013    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.576907    1.840857   17.410188    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.545596    4.491243   17.411424    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.241164    3.116618   19.236690    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.812502    3.121135   19.223329    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.865592    4.459722    9.903004    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.865557    7.048274    9.923030    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.602376    5.744145   11.814625    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.157909    5.729221   11.793075    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.923883    4.425404   13.698430    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.938167    7.054883   13.685550    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.620562    5.761180   15.534621    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.231971    5.736659   15.529999    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.909401    4.440378   17.384004    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.946516    7.052565   17.392988    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.557118    5.730410   19.230842    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.185552    5.763628   19.289778    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.070333    4.425726   10.016332    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.088418    7.051263   10.006874    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.806358    5.735953   11.838236    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.167376    4.440582   13.685835    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.169867    7.052519   13.668312    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.844080    5.757107   15.531040    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.153965    4.464509   17.388785    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.148717    7.060613   17.382466    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.762708    5.839261   19.370601    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.463006    7.031415   10.014432    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.543120    7.047596   13.683445    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.534341    7.059498   17.419443    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.660758    4.362061   21.099750    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.595906    3.043287    8.237746    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.069051    5.770586    5.584196    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.205347    1.844871   21.089251    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.060725    7.365498   21.186127    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.607364    0.278324    8.237844    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.710560    5.785644    8.347893    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.554826    2.032361   23.369958    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.606446    7.086122   20.894871    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.973005    0.485888    8.254787    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.925710    5.625156    4.816562    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.758198    1.741178   24.197872    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.024919    4.303755   20.841067    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.413597    3.753771    8.153479    ( 0.0000,  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 11:29:04 -4598.907690  -2.41
iter:   2 11:30:00 -4598.907106  -3.30  -2.64
iter:   3 11:31:00 -4598.770438c -3.87  -2.62
iter:   4 11:31:56 -4598.744196c -4.12  -2.90
iter:   5 11:32:53 -4598.742473c -4.10  -3.09
iter:   6 11:34:03 -4598.737769c -4.34  -3.23
iter:   7 11:35:01 -4598.736896c -5.27  -3.44
iter:   8 11:35:59 -4598.736554c -5.15  -3.59
iter:   9 11:36:56 -4598.736433c -5.49  -3.68
iter:  10 11:37:52 -4598.735976c -5.85  -3.87
iter:  11 11:38:48 -4598.735941c -5.84  -4.01c
iter:  12 11:39:44 -4598.735764c -6.01  -4.17c
iter:  13 11:40:40 -4598.735744c -6.80  -4.30c
iter:  14 11:41:37 -4598.735732c -7.13  -4.39c
iter:  15 11:42:28 -4598.735722c -7.23  -4.57c
iter:  16 11:43:15 -4598.735734c -7.49c -4.72c

Converged after 16 iterations.

Dipole moment: (-25.568456, -38.964962, -0.155292) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +524.588446
Potential:     -551.402629
External:        +0.000000
XC:            -4570.879941
Entropy (-ST):   -0.540990
Local:           -0.771115
--------------------------
Free energy:   -4599.006228
Extrapolated:  -4598.735734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.25848    1.92583
  0   345     -0.15747    1.80873
  0   346     -0.09811    1.67861
  0   347      0.11480    0.76637

  1   344     -0.13316    1.76234
  1   345     -0.07251    1.60344
  1   346     -0.00171    1.33155
  1   347      0.21821    0.36184


Fermi level: 0.06720

No gap

Forces in eV/Ang:
  0 Cu   -0.02028    0.03789    0.03694
  1 Cu    0.00755   -0.00938   -0.03682
  2 Cu   -0.00423   -0.01059   -0.02849
  3 Cu   -0.02708    0.02890   -0.00425
  4 Cu   -0.02590    0.01910   -0.01896
  5 Cu   -0.02454    0.00195    0.01349
  6 Cu    0.00900   -0.01314   -0.02016
  7 Cu   -0.02683   -0.02718   -0.03589
  8 Cu   -0.04929    0.04749   -0.06437
  9 Cu   -0.02331    0.03147   -0.02266
 10 Cu    0.00650   -0.00863    0.01946
 11 Cu    0.00202    0.01610    0.00296
 12 Cu    0.00712    0.01349   -0.00793
 13 Cu    0.00082   -0.02638    0.00415
 14 Cu   -0.01545    0.01301    0.01364
 15 Cu   -0.01840    0.01184    0.01759
 16 Cu   -0.02219   -0.01025   -0.00774
 17 Cu   -0.04396    0.01410    0.00702
 18 Cu   -0.03321   -0.03252    0.03097
 19 Cu   -0.00118    0.01776    0.05058
 20 Cu   -0.01576   -0.00356    0.03557
 21 Cu    0.00764    0.00902   -0.00490
 22 Cu   -0.00719   -0.01984   -0.01979
 23 Cu    0.00292   -0.02455   -0.01627
 24 Cu   -0.01971    0.01244   -0.00032
 25 Cu   -0.01695    0.00190    0.03175
 26 Cu   -0.01842    0.00074   -0.03002
 27 Cu    0.01016   -0.01232   -0.02436
 28 Cu   -0.04140   -0.01019    0.01563
 29 Cu   -0.01300   -0.01684   -0.00490
 30 Cu    0.00961    0.00619    0.02416
 31 Cu    0.03884    0.00518    0.00584
 32 Cu    0.00057    0.01048   -0.01796
 33 Cu    0.00924    0.01789    0.01036
 34 Cu   -0.00612    0.00528   -0.01604
 35 Cu   -0.01906    0.00175    0.00836
 36 Cu   -0.01042   -0.00748   -0.01048
 37 Cu   -0.00545    0.03623   -0.01738
 38 Cu   -0.00972    0.00208    0.00253
 39 Cu   -0.00065    0.00342    0.01274
 40 Cu    0.01029   -0.01220    0.01494
 41 Cu   -0.01306   -0.02345   -0.00066
 42 Cu    0.04054   -0.02141    0.00798
 43 Cu    0.01794    0.00979    0.01536
 44 Cu    0.00688    0.01417   -0.00443
 45 Cu    0.00482    0.01423   -0.01851
 46 Cu   -0.00529    0.01202    0.01844
 47 Cu    0.01582   -0.00773   -0.01474
 48 Cu   -0.00722   -0.00332    0.00129
 49 Cu   -0.00986   -0.01162   -0.01470
 50 Cu    0.00221   -0.01688   -0.03167
 51 Cu    0.02830   -0.02289    0.05319
 52 Cu   -0.02529    0.00525    0.00839
 53 Cu    0.01819   -0.00866    0.01570
 54 Cl    0.03483    0.01746    0.00768
 55 Cl    0.04186   -0.04493   -0.03628
 56 Cl    0.02222    0.00265    0.00813
 57 Cl    0.10534   -0.00471   -0.04093
 58 Cl    0.03601   -0.04212    0.04180
 59 Cl    0.04329   -0.00628   -0.00316
 60 Cl   -0.02193   -0.00949   -0.02455
 61 Cl    0.25077    0.00851   -0.06813
 62 Cl    0.02436    0.02515    0.00116
 63 Cl    0.00264    0.02737   -0.03141
 64 Cl   -0.00246    0.00830    0.00988
 65 Cl   -0.20457   -0.01361    0.11242
 66 Cl    0.03996   -0.04058    0.01956
 67 Cl   -0.03763    0.02096   -0.00015

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.103823    1.800105    9.903242    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.644273    0.511213   11.838666    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.252906    0.532551   11.846695    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.958207    1.827713   13.693645    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.646041    0.502989   15.548972    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.253758    0.515769   15.533917    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.946305    1.824677   17.406879    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.614930    0.494483   19.250222    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.249056    0.584433   19.235843    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.649305    3.108109   11.823771    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.619035    3.121716   15.537992    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.621859    3.128877   19.225765    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.309974    1.849945    9.908972    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.875528    0.524039   11.821076    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.190366    1.806972   13.692979    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.864712    0.513436   15.528529    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.157915    1.823936   17.385523    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.823696    0.559295   19.236931    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.717050    1.826748    9.943330    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.457490    4.436178    9.955561    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.257291    3.119230   11.799331    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.880614    3.115298   11.842512    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.569945    1.831783   13.704128    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.518811    4.443891   13.673308    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.252322    3.129438   15.555048    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.856664    3.147541   15.527067    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.568622    1.841551   17.415717    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.539333    4.493877   17.420385    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.232714    3.120026   19.243869    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.808078    3.129382   19.230613    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.862322    4.465225    9.918051    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.845592    7.045836    9.922618    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.581780    5.744200   11.817633    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.148302    5.730211   11.790036    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.919222    4.422246   13.693261    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.930808    7.044927   13.684371    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.609957    5.757413   15.532612    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.224533    5.738151   15.530900    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.900523    4.435777   17.384687    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.927276    7.052316   17.390280    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.543478    5.732406   19.228799    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.179769    5.755643   19.275832    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.056471    4.413022   10.018119    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.073163    7.048254    9.999689    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.789496    5.740221   11.834368    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.155007    4.439678   13.681329    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.164239    7.054353   13.667126    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.838499    5.754215   15.530631    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.146298    4.464855   17.389421    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.132282    7.059740   17.392083    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.751565    5.843303   19.412845    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.452891    7.039630    9.997823    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.540285    7.048494   13.684704    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.528488    7.051873   17.420243    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.717348    4.375268   21.088974    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.618602    3.040242    8.216685    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.051618    5.801516    5.577202    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.329109    1.809750   21.040917    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.256765    7.380118   21.214985    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.612668    0.255027    8.238157    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.704527    5.787892    8.341312    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.554958    2.032479   23.354636    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.679392    7.077448   20.871129    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.975937    0.515492    8.246590    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.898034    5.636643    4.792265    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.784307    1.745653   24.231210    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.063207    4.258999   20.861864    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.439078    3.786528    8.155305    ( 0.0000,  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 11:45:12 -4598.815370  -2.12
iter:   2 11:46:06 -4598.800323  -3.34  -2.76
iter:   3 11:47:00 -4598.799341c -3.99  -2.81
iter:   4 11:47:56 -4598.766602c -3.60  -2.81
iter:   5 11:48:50 -4598.755015c -4.56  -3.13
iter:   6 11:49:45 -4598.761838c -4.00  -3.22
iter:   7 11:50:40 -4598.754958c -4.83  -3.41
iter:   8 11:51:34 -4598.752840c -4.77  -3.61
iter:   9 11:52:41 -4598.752444c -5.71  -3.74
iter:  10 11:53:39 -4598.752363c -6.54  -3.89
iter:  11 11:54:36 -4598.752408c -5.49  -3.92
iter:  12 11:55:33 -4598.752275c -6.62  -4.10c
iter:  13 11:56:31 -4598.752200c -6.30  -4.27c
iter:  14 11:57:27 -4598.752210c -6.55  -4.40c
iter:  15 11:58:24 -4598.752209c -7.68c -4.48c

Converged after 15 iterations.

Dipole moment: (-20.085828, -38.114840, -0.112471) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +524.271079
Potential:     -551.127516
External:        +0.000000
XC:            -4570.846262
Entropy (-ST):   -0.541928
Local:           -0.778547
--------------------------
Free energy:   -4599.023173
Extrapolated:  -4598.752209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.25173    1.92552
  0   345     -0.15181    1.80986
  0   346     -0.09376    1.68386
  0   347      0.12075    0.76810

  1   344     -0.12575    1.76004
  1   345     -0.06244    1.59135
  1   346      0.01445    1.28702
  1   347      0.21709    0.38441


Fermi level: 0.07351

No gap

Forces in eV/Ang:
  0 Cu   -0.04316    0.04493    0.03031
  1 Cu    0.00191    0.01325   -0.05476
  2 Cu    0.01031   -0.03498   -0.02772
  3 Cu   -0.03728    0.00193    0.00130
  4 Cu   -0.03121    0.02138   -0.00601
  5 Cu   -0.03620    0.00526   -0.00022
  6 Cu   -0.03158    0.00190   -0.04621
  7 Cu   -0.01040    0.00587    0.03378
  8 Cu   -0.00490   -0.07234    0.11420
  9 Cu   -0.01943    0.01929   -0.03331
 10 Cu   -0.02161    0.01059    0.01936
 11 Cu   -0.00040   -0.01875   -0.00085
 12 Cu    0.01126    0.00464   -0.03503
 13 Cu   -0.00303   -0.00663    0.00471
 14 Cu   -0.01801    0.00276    0.00471
 15 Cu   -0.02594   -0.00908    0.02982
 16 Cu   -0.01285   -0.00611   -0.00452
 17 Cu   -0.05845    0.00837    0.02587
 18 Cu   -0.00816   -0.05357    0.02854
 19 Cu   -0.00875    0.01112    0.04227
 20 Cu   -0.03213   -0.00282    0.04481
 21 Cu    0.00742   -0.01922   -0.00438
 22 Cu   -0.01022   -0.02369   -0.01996
 23 Cu    0.00866   -0.02316   -0.01421
 24 Cu   -0.00124    0.02086   -0.00248
 25 Cu   -0.00806    0.00746    0.02256
 26 Cu   -0.01860    0.00333   -0.02589
 27 Cu    0.02129   -0.03158   -0.03757
 28 Cu   -0.03246   -0.02807   -0.00439
 29 Cu   -0.00670   -0.03175   -0.00693
 30 Cu   -0.01106   -0.01029   -0.00109
 31 Cu    0.07869    0.01125    0.01546
 32 Cu    0.02439    0.00754   -0.02802
 33 Cu    0.01508    0.03301   -0.00081
 34 Cu   -0.02530    0.01442    0.01103
 35 Cu   -0.01841    0.03866    0.01637
 36 Cu   -0.01205   -0.00109    0.00158
 37 Cu   -0.00833    0.01994   -0.00855
 38 Cu   -0.00443    0.01707   -0.01559
 39 Cu   -0.01132   -0.00814   -0.02032
 40 Cu    0.01963   -0.02037    0.03851
 41 Cu   -0.01230   -0.00022   -0.00017
 42 Cu    0.07854   -0.01429   -0.04103
 43 Cu    0.01195    0.01971    0.03857
 44 Cu    0.01839    0.01578   -0.01016
 45 Cu    0.02061    0.00988    0.01025
 46 Cu   -0.02917    0.01360    0.02262
 47 Cu    0.00821   -0.00217   -0.01303
 48 Cu   -0.01533   -0.00359    0.00516
 49 Cu   -0.00950   -0.00802   -0.01584
 50 Cu    0.04583    0.02524   -0.00788
 51 Cu   -0.01716   -0.02816    0.07330
 52 Cu   -0.03091    0.00785    0.01868
 53 Cu    0.03303   -0.00477    0.00020
 54 Cl    0.05205    0.03293    0.04888
 55 Cl    0.04157   -0.05628   -0.00771
 56 Cl    0.00924    0.01408    0.01418
 57 Cl    0.07342   -0.00381   -0.12897
 58 Cl   -0.10564   -0.01773   -0.23552
 59 Cl    0.04116    0.01673   -0.00664
 60 Cl   -0.02821   -0.01065   -0.03072
 61 Cl    0.31158    0.02745   -0.09404
 62 Cl    0.04266    0.04386   -0.00232
 63 Cl   -0.01258    0.02018   -0.00985
 64 Cl    0.02232    0.00713   -0.00588
 65 Cl   -0.25831   -0.02642    0.15571
 66 Cl    0.03703   -0.02788    0.02483
 67 Cl   -0.06843    0.04185    0.05507

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.094311    1.815006    9.915735    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.642912    0.509161   11.835147    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.253367    0.530151   11.843905    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.952464    1.832480   13.689668    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.640708    0.505696   15.548452    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.249193    0.516404   15.534952    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.943487    1.824596   17.406128    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.599618    0.490358   19.241503    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.235742    0.581970   19.244987    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.643308    3.111568   11.821297    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.617529    3.120556   15.538333    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.617037    3.132381   19.229143    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.299397    1.846803    9.904755    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.874155    0.521410   11.817041    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.184809    1.804446   13.693477    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.860901    0.513995   15.532346    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.153240    1.825987   17.389066    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810685    0.564080   19.242262    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.704911    1.819568    9.951206    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.460393    4.433214    9.961142    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.254660    3.123615   11.803734    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.879749    3.114576   11.844472    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.565259    1.831058   13.701931    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.518109    4.444282   13.671749    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.246971    3.130703   15.554639    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.853158    3.144996   15.530622    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.564332    1.842355   17.416687    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.537651    4.489767   17.416111    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.223745    3.118844   19.247680    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.799766    3.131095   19.233178    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.867302    4.470125    9.920862    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.854154    7.047887    9.916115    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.579097    5.748454   11.814409    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.148809    5.737542   11.788115    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.917564    4.425437   13.688912    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.927563    7.044452   13.684897    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.610583    5.756318   15.533155    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.225051    5.741000   15.529025    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.897107    4.434967   17.386236    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.922578    7.050990   17.390745    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.542975    5.735840   19.231193    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.176985    5.747260   19.272951    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.064269    4.408276   10.014637    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.078053    7.041718    9.992823    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.791006    5.743128   11.834140    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.155191    4.439003   13.680791    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.163213    7.056615   13.670459    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.842616    5.750507   15.528449    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.144464    4.465187   17.389370    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.127289    7.061010   17.392723    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.752584    5.845701   19.412356    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.460057    7.039888   10.000331    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.538821    7.051742   13.686258    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.529033    7.049638   17.415678    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.735298    4.377283   21.096086    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.629669    3.028736    8.215370    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.052926    5.807095    5.585832    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.367393    1.801143   21.019095    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.261292    7.374550   21.187509    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.638227    0.246727    8.229214    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.699902    5.779671    8.342905    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.566240    2.028839   23.351385    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.677805    7.084201   20.874465    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.003225    0.531993    8.255213    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.896390    5.646493    4.797440    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.785874    1.745893   24.236732    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.075400    4.246494   20.867732    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.433331    3.792545    8.158796    ( 0.0000,  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 11:59:59 -4598.822997  -2.88
iter:   2 12:00:55 -4598.802170  -3.92  -2.88
iter:   3 12:01:51 -4598.792840c -4.45  -3.04
iter:   4 12:02:47 -4598.777593c -4.53  -3.05
iter:   5 12:03:45 -4598.774504c -4.60  -3.33
iter:   6 12:04:43 -4598.773681c -4.73  -3.54
iter:   7 12:05:38 -4598.773999c -5.61  -3.72
iter:   8 12:06:36 -4598.773173c -5.81  -3.82
iter:   9 12:07:31 -4598.773018c -5.85  -3.98
iter:  10 12:08:28 -4598.772964c -6.11  -4.06c
iter:  11 12:09:32 -4598.772904c -6.85  -4.20c
iter:  12 12:10:50 -4598.772890c -6.50  -4.31c
iter:  13 12:12:17 -4598.772916c -6.80  -4.45c
iter:  14 12:13:14 -4598.772895c -6.86  -4.62c
iter:  15 12:14:12 -4598.772886c -7.30  -4.84c
iter:  16 12:15:08 -4598.772887c -7.84c -4.91c

Converged after 16 iterations.

Dipole moment: (-19.358818, -37.712106, -0.086903) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +524.579358
Potential:     -551.379372
External:        +0.000000
XC:            -4570.918249
Entropy (-ST):   -0.541762
Local:           -0.783743
--------------------------
Free energy:   -4599.043768
Extrapolated:  -4598.772887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.24327    1.92589
  0   345     -0.14410    1.81201
  0   346     -0.08494    1.68429
  0   347      0.13017    0.76600

  1   344     -0.11835    1.76334
  1   345     -0.05097    1.58318
  1   346      0.02305    1.28873
  1   347      0.22695    0.38166


Fermi level: 0.08248

No gap

Forces in eV/Ang:
  0 Cu   -0.02953    0.02852    0.03432
  1 Cu   -0.00533    0.03750   -0.03652
  2 Cu    0.00859   -0.02705   -0.01511
  3 Cu   -0.02878   -0.01834    0.00575
  4 Cu   -0.02589    0.01410    0.00217
  5 Cu   -0.03709    0.01315   -0.01119
  6 Cu   -0.04067   -0.00135   -0.03346
  7 Cu   -0.00297    0.00205    0.03390
  8 Cu   -0.02013    0.03101   -0.06242
  9 Cu   -0.01512    0.00266   -0.02574
 10 Cu   -0.03030    0.01968    0.01212
 11 Cu   -0.00418   -0.02373   -0.03403
 12 Cu    0.01018    0.00661   -0.02722
 13 Cu    0.00116   -0.00366    0.01516
 14 Cu   -0.01075    0.00997   -0.00394
 15 Cu   -0.02671   -0.01159    0.01815
 16 Cu   -0.01392   -0.00912   -0.00975
 17 Cu   -0.04202   -0.00522    0.01517
 18 Cu    0.00528   -0.04959    0.00745
 19 Cu   -0.00990    0.00487    0.02790
 20 Cu   -0.03158   -0.00424    0.04382
 21 Cu    0.00405   -0.01474   -0.02316
 22 Cu   -0.00744   -0.01992   -0.00697
 23 Cu    0.00998   -0.01679   -0.00609
 24 Cu    0.00738    0.02107   -0.01582
 25 Cu   -0.00612    0.01312   -0.00636
 26 Cu   -0.03748   -0.00499   -0.01603
 27 Cu    0.01138   -0.01868   -0.01753
 28 Cu   -0.00598   -0.01314    0.01310
 29 Cu    0.00591   -0.01004    0.00281
 30 Cu   -0.01672   -0.01195   -0.00960
 31 Cu    0.06106    0.00155    0.02335
 32 Cu    0.03934   -0.00077   -0.01574
 33 Cu    0.01628    0.01276    0.01203
 34 Cu   -0.02324    0.01418    0.02612
 35 Cu   -0.01178    0.04703    0.01372
 36 Cu   -0.01164    0.00070    0.00212
 37 Cu   -0.01127    0.00521   -0.00423
 38 Cu    0.00343    0.01986   -0.02490
 39 Cu   -0.00544   -0.00752   -0.02187
 40 Cu    0.02313   -0.02753    0.03246
 41 Cu    0.00393    0.00704    0.01470
 42 Cu    0.02065    0.00800    0.01836
 43 Cu    0.02301    0.04329    0.01540
 44 Cu    0.02606   -0.00657   -0.00719
 45 Cu    0.01704    0.00997    0.01030
 46 Cu   -0.03013    0.00557    0.01093
 47 Cu   -0.01599    0.00850   -0.01340
 48 Cu   -0.01240   -0.00124    0.02134
 49 Cu   -0.00037   -0.00773   -0.00822
 50 Cu    0.02322   -0.04942   -0.06146
 51 Cu   -0.01845   -0.02337    0.06065
 52 Cu   -0.02774    0.00228    0.01144
 53 Cu    0.00875   -0.00323    0.01065
 54 Cl    0.03475    0.04659   -0.01465
 55 Cl    0.04050   -0.03887    0.01168
 56 Cl   -0.01773    0.00958    0.03052
 57 Cl    0.06205    0.02653   -0.09230
 58 Cl   -0.02998   -0.09762    0.02475
 59 Cl    0.01034    0.00772    0.03921
 60 Cl   -0.02014    0.01679   -0.03399
 61 Cl    0.11923   -0.00446    0.00587
 62 Cl    0.07908    0.04017   -0.00199
 63 Cl   -0.03081   -0.00376   -0.04988
 64 Cl    0.05300    0.00455   -0.00836
 65 Cl   -0.07903    0.00058    0.04658
 66 Cl    0.03267   -0.02552    0.02753
 67 Cl    0.01051    0.02780   -0.00548

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.085974    1.831629    9.934976    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.642970    0.510550   11.831987    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.256318    0.524620   11.841714    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.941013    1.835568   13.686602    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.628106    0.508086   15.547733    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.235831    0.520266   15.534184    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.934342    1.823237   17.399701    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.563969    0.480068   19.223682    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.195386    0.581586   19.252298    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.628861    3.115932   11.818691    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.613252    3.120385   15.539027    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.626119    3.136072   19.218969    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.292188    1.846024    9.902604    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.875556    0.515807   11.818225    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.176447    1.802610   13.694234    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.847916    0.516118   15.536145    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.141728    1.827616   17.389012    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.770502    0.570997   19.250775    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.693052    1.807896    9.967441    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.447883    4.428380    9.975001    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.240776    3.129594   11.818098    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.873126    3.111494   11.846057    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.557840    1.829037   13.697678    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.516539    4.443654   13.669459    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.242645    3.135182   15.550735    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.848758    3.146100   15.531449    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.552464    1.844577   17.416559    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.544221    4.482832   17.410328    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.230484    3.113829   19.249185    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.810639    3.136129   19.235629    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.857189    4.474773    9.927114    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.875607    7.050702    9.916129    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.575827    5.753971   11.809654    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.147859    5.746331   11.793263    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.909312    4.430823   13.688245    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.921591    7.047215   13.688567    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.605976    5.756778   15.532951    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.223446    5.744041   15.526916    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.900482    4.435368   17.380104    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.905054    7.049815   17.383643    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.540773    5.738410   19.229268    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.176173    5.735196   19.259136    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.060826    4.398360   10.013500    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.091109    7.036124    9.984209    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.796031    5.745501   11.833461    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.153795    4.439975   13.680660    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.157534    7.061262   13.675569    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.842862    5.749177   15.523037    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.146060    4.468517   17.388767    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.110795    7.065730   17.394252    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.755519    5.844985   19.419094    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.474081    7.040727   10.010314    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.534457    7.055406   13.690078    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.524162    7.043685   17.412723    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.782767    4.389239   21.092943    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.638582    3.005434    8.222591    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.043172    5.832912    5.603988    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.460654    1.786294   20.957741    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.332123    7.361433   21.172879    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.648232    0.226156    8.230572    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.674891    5.765053    8.345118    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.578419    2.020149   23.331867    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.731586    7.093054   20.859688    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.005930    0.552139    8.267000    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.882551    5.648207    4.795729    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.797749    1.756187   24.248661    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.113731    4.222494   20.884693    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.433317    3.814049    8.154800    ( 0.0000,  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 12:16:34 -4598.931092  -2.33
iter:   2 12:17:28 -4598.871263  -3.38  -2.67
iter:   3 12:18:25 -4598.828262c -4.08  -2.79
iter:   4 12:19:30 -4598.805421c -4.29  -2.90
iter:   5 12:20:25 -4598.798456c -4.08  -3.08
iter:   6 12:21:21 -4598.798602c -4.22  -3.29
iter:   7 12:22:20 -4598.798975c -5.24  -3.53
iter:   8 12:23:17 -4598.795020c -4.77  -3.61
iter:   9 12:24:15 -4598.795077c -5.44  -3.87
iter:  10 12:25:13 -4598.795002c -6.43  -3.96
iter:  11 12:26:07 -4598.794874c -6.14  -3.99
iter:  12 12:27:06 -4598.794849c -6.23  -4.12c
iter:  13 12:28:05 -4598.794855c -6.91  -4.30c
iter:  14 12:29:03 -4598.794808c -6.46  -4.40c
iter:  15 12:30:08 -4598.794802c -7.67c -4.65c

Converged after 15 iterations.

Dipole moment: (-16.051492, -37.087523, -0.041723) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +525.761436
Potential:     -552.320101
External:        +0.000000
XC:            -4571.182302
Entropy (-ST):   -0.542232
Local:           -0.782718
--------------------------
Free energy:   -4599.065919
Extrapolated:  -4598.794802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.22623    1.92322
  0   345     -0.13087    1.81225
  0   346     -0.07396    1.69057
  0   347      0.14077    0.77912

  1   344     -0.10530    1.76401
  1   345     -0.02966    1.55635
  1   346      0.04634    1.24260
  1   347      0.23653    0.39347


Fermi level: 0.09585

No gap

Forces in eV/Ang:
  0 Cu   -0.02714   -0.00451    0.00482
  1 Cu   -0.00768    0.04967   -0.00536
  2 Cu   -0.00426   -0.00870    0.00709
  3 Cu   -0.01407   -0.02683    0.01085
  4 Cu   -0.01883    0.00533    0.01788
  5 Cu   -0.02227    0.01106   -0.01361
  6 Cu   -0.04685   -0.00482   -0.03677
  7 Cu   -0.00251    0.01892    0.00296
  8 Cu    0.01672    0.01125   -0.08801
  9 Cu   -0.00063   -0.00788    0.00328
 10 Cu   -0.03738    0.02547    0.00420
 11 Cu   -0.04940   -0.00216   -0.06758
 12 Cu   -0.00042   -0.00357   -0.02588
 13 Cu    0.00333    0.00652    0.01574
 14 Cu   -0.00878    0.02323   -0.00283
 15 Cu   -0.02553   -0.00974    0.00251
 16 Cu   -0.02603   -0.01126   -0.00383
 17 Cu    0.00094   -0.04197    0.02677
 18 Cu    0.02148   -0.02130   -0.01431
 19 Cu    0.00017   -0.00049    0.00056
 20 Cu   -0.01612   -0.01127    0.02052
 21 Cu   -0.00064   -0.00482   -0.02187
 22 Cu   -0.00629   -0.00893    0.01453
 23 Cu    0.00630    0.00173   -0.00101
 24 Cu    0.00761    0.00256   -0.02500
 25 Cu   -0.00375    0.00565   -0.02731
 26 Cu   -0.03011   -0.00906   -0.01285
 27 Cu   -0.00554    0.00100    0.00889
 28 Cu    0.02647    0.03644    0.02117
 29 Cu    0.00236    0.00661    0.01265
 30 Cu    0.00018   -0.00453   -0.01517
 31 Cu    0.02167   -0.00690    0.01775
 32 Cu    0.04599   -0.01220    0.01680
 33 Cu    0.01776   -0.01175    0.01565
 34 Cu   -0.01049    0.01054    0.03416
 35 Cu   -0.00702    0.04384    0.00504
 36 Cu   -0.01603    0.00535    0.00542
 37 Cu   -0.00936   -0.00446   -0.00164
 38 Cu    0.00448    0.01767   -0.01935
 39 Cu   -0.00248   -0.00678   -0.01095
 40 Cu    0.03099   -0.02263    0.04182
 41 Cu    0.02416    0.00377    0.01356
 42 Cu   -0.02237    0.04111    0.01745
 43 Cu   -0.00688    0.01712    0.02645
 44 Cu    0.01641   -0.02613    0.01201
 45 Cu    0.00679    0.00675    0.00199
 46 Cu   -0.01951   -0.01640   -0.00372
 47 Cu   -0.03136    0.01462    0.00293
 48 Cu   -0.01299   -0.00027    0.02154
 49 Cu    0.00869   -0.01687    0.00764
 50 Cu    0.01627   -0.08338   -0.08390
 51 Cu   -0.02380   -0.00135    0.00871
 52 Cu   -0.02424   -0.00647   -0.01266
 53 Cu   -0.01515    0.00440   -0.00609
 54 Cl    0.02691    0.04292   -0.05294
 55 Cl    0.02775   -0.02389    0.01954
 56 Cl    0.07768   -0.00044   -0.00898
 57 Cl    0.05835    0.05779   -0.01264
 58 Cl   -0.00792   -0.10277    0.03678
 59 Cl    0.00382    0.00681    0.01543
 60 Cl   -0.00455    0.05128   -0.02098
 61 Cl   -0.05315   -0.02528    0.09784
 62 Cl    0.03557    0.05066    0.01417
 63 Cl   -0.02181   -0.03455   -0.03206
 64 Cl   -0.03336    0.00692    0.03066
 65 Cl    0.09370    0.02183   -0.04901
 66 Cl    0.04723   -0.05079    0.00659
 67 Cl    0.04029    0.03012   -0.01249

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.072067    1.848182    9.946088    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.641795    0.516144   11.828557    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.257046    0.522104   11.836982    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.930797    1.835568   13.684695    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.614663    0.510501   15.549896    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.221362    0.524279   15.532824    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.917632    1.822913   17.389680    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.534319    0.475429   19.205736    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.165544    0.579335   19.250863    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.618136    3.119009   11.817724    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.603527    3.122123   15.539846    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.616353    3.138306   19.206892    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.283976    1.842340    9.903535    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.876316    0.513119   11.820694    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.168683    1.804167   13.694566    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.833319    0.517325   15.539065    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.124007    1.826149   17.388737    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.738562    0.568659   19.263212    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.681536    1.797916    9.975106    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.442827    4.427393    9.981822    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.229623    3.134159   11.830707    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.867116    3.109640   11.844356    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.550433    1.826844   13.696616    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.515700    4.443342   13.667035    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.236298    3.140233   15.545307    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.842515    3.147529   15.529628    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.535570    1.844652   17.413732    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.543335    4.475387   17.406411    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.228387    3.115114   19.253896    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.809557    3.136519   19.239717    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.858088    4.480544    9.933953    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.896009    7.051664    9.916261    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.581116    5.758402   11.809378    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.152303    5.753918   11.798223    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.901464    4.436576   13.690890    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.914920    7.054660   13.692921    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.597451    5.757677   15.531706    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.218989    5.747383   15.524688    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.897149    4.438908   17.374649    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.889897    7.046597   17.378581    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.542042    5.736362   19.239349    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.177260    5.725751   19.251210    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.061902    4.398256   10.014790    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.098600    7.034860    9.983285    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.801706    5.746529   11.832603    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.152505    4.441912   13.679309    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.148682    7.064180   13.678249    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.838018    5.748397   15.519782    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.142272    4.469086   17.391426    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.099856    7.066099   17.395992    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.760845    5.831702   19.410674    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.481092    7.045436   10.013766    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.527734    7.057995   13.691729    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.519032    7.039001   17.409395    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.816974    4.405315   21.089705    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.664085    2.988159    8.218211    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.046732    5.846482    5.616869    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.548809    1.773479   20.907193    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.392701    7.335890   21.151909    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.669098    0.214008    8.230890    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.668504    5.763164    8.346281    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.597592    2.009725   23.340680    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.766363    7.110063   20.857266    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.012529    0.562965    8.264583    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.878081    5.659987    4.796723    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.812445    1.764780   24.262116    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.143857    4.186639   20.901472    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.442688    3.832163    8.159774    ( 0.0000,  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 12:31:41 -4598.896614  -2.44
iter:   2 12:32:42 -4598.833603  -3.59  -2.77
iter:   3 12:33:42 -4598.828899c -4.30  -2.99
iter:   4 12:34:41 -4598.828137c -4.40  -3.03
iter:   5 12:35:40 -4598.814293c -4.24  -3.07
iter:   6 12:36:40 -4598.812879c -4.56  -3.35
iter:   7 12:37:38 -4598.814084c -5.25  -3.54
iter:   8 12:38:38 -4598.812730c -5.66  -3.66
iter:   9 12:39:36 -4598.811995c -5.10  -3.81
iter:  10 12:40:35 -4598.811951c -6.43  -4.03c
iter:  11 12:41:34 -4598.811912c -5.99  -4.04c
iter:  12 12:42:32 -4598.811885c -6.98  -4.26c
iter:  13 12:43:30 -4598.811831c -6.67  -4.33c
iter:  14 12:44:29 -4598.811821c -6.79  -4.45c
iter:  15 12:45:28 -4598.811819c -7.96c -4.73c

Converged after 15 iterations.

Dipole moment: (-14.709612, -36.889208, -0.003031) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +526.656912
Potential:     -553.006842
External:        +0.000000
XC:            -4571.409025
Entropy (-ST):   -0.542363
Local:           -0.781682
--------------------------
Free energy:   -4599.083000
Extrapolated:  -4598.811819

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.21649    1.92166
  0   345     -0.12382    1.81327
  0   346     -0.06708    1.69259
  0   347      0.14649    0.78832

  1   344     -0.09853    1.76583
  1   345     -0.01526    1.53263
  1   346      0.06033    1.21256
  1   347      0.24153    0.40191


Fermi level: 0.10350

No gap

Forces in eV/Ang:
  0 Cu   -0.00759   -0.03637   -0.03195
  1 Cu   -0.00915    0.03829    0.01944
  2 Cu   -0.02057    0.00916    0.03302
  3 Cu   -0.00922   -0.01810    0.01978
  4 Cu   -0.01771   -0.00197    0.01374
  5 Cu   -0.00708   -0.00215   -0.00724
  6 Cu   -0.03291    0.00963   -0.01469
  7 Cu    0.01080    0.03347    0.00589
  8 Cu    0.04352   -0.02443   -0.08947
  9 Cu    0.00683   -0.00482    0.01896
 10 Cu   -0.03165    0.02523   -0.00426
 11 Cu   -0.03164   -0.01787   -0.07281
 12 Cu   -0.01387    0.00375   -0.03533
 13 Cu   -0.00596    0.01110    0.00629
 14 Cu   -0.01158    0.02767    0.00144
 15 Cu   -0.02132   -0.00827   -0.01221
 16 Cu   -0.04078   -0.00891   -0.00150
 17 Cu    0.02284   -0.03439    0.01362
 18 Cu    0.02221    0.00533   -0.02185
 19 Cu    0.00225   -0.01555   -0.02367
 20 Cu   -0.00180   -0.01453   -0.01668
 21 Cu   -0.00461    0.00031   -0.01622
 22 Cu   -0.00631    0.00189    0.01476
 23 Cu   -0.00105    0.01485    0.00626
 24 Cu   -0.00009   -0.01429   -0.02009
 25 Cu   -0.00626   -0.00062   -0.03160
 26 Cu   -0.01520   -0.01079    0.00833
 27 Cu   -0.02103    0.00976    0.01728
 28 Cu    0.02893    0.03674   -0.00333
 29 Cu   -0.00415   -0.00300    0.01364
 30 Cu    0.00760   -0.00304   -0.01149
 31 Cu   -0.02808   -0.00475    0.01105
 32 Cu    0.03042   -0.01129    0.03484
 33 Cu    0.01379   -0.02368    0.01989
 34 Cu    0.00415    0.00374    0.02735
 35 Cu   -0.00213    0.02528   -0.00812
 36 Cu   -0.01644    0.00940    0.00758
 37 Cu   -0.00680   -0.01248   -0.00037
 38 Cu    0.01094   -0.00050   -0.00334
 39 Cu   -0.00442   -0.00799    0.00435
 40 Cu    0.03550   -0.01247    0.03222
 41 Cu    0.02175    0.03287   -0.00286
 42 Cu   -0.04608    0.04054    0.01711
 43 Cu    0.00294    0.00982    0.00513
 44 Cu    0.00278   -0.02958    0.02625
 45 Cu   -0.00743    0.00307   -0.00535
 46 Cu   -0.00524   -0.02621   -0.01429
 47 Cu   -0.03347    0.01625    0.01382
 48 Cu   -0.01513    0.01212    0.00920
 49 Cu    0.00820   -0.01619    0.01787
 50 Cu    0.00726   -0.06838   -0.08598
 51 Cu   -0.01348    0.00720   -0.02474
 52 Cu   -0.01699   -0.00658   -0.02860
 53 Cu   -0.03429    0.00826   -0.01871
 54 Cl    0.02447    0.02849   -0.04627
 55 Cl   -0.00310    0.00362    0.04247
 56 Cl    0.05056    0.00227   -0.00334
 57 Cl    0.00146    0.08691    0.03001
 58 Cl   -0.02791   -0.08255    0.02632
 59 Cl   -0.02622   -0.00401    0.03549
 60 Cl    0.00241    0.06037   -0.00528
 61 Cl   -0.12439   -0.03293    0.13155
 62 Cl    0.03882    0.04023    0.03121
 63 Cl    0.00993   -0.02911    0.00477
 64 Cl   -0.00539    0.00622    0.01207
 65 Cl    0.14942    0.02339   -0.08508
 66 Cl    0.04785   -0.06483    0.01276
 67 Cl    0.06769    0.01794   -0.03184

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.055909    1.851349    9.948749    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.640812    0.529619   11.825472    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.257511    0.520163   11.837864    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.921808    1.832659   13.687919    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.604074    0.513781   15.552895    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.209593    0.527151   15.529501    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.901332    1.826383   17.376544    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.528872    0.480353   19.209774    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.162919    0.572992   19.229978    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.612097    3.121929   11.816378    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.593883    3.129829   15.541866    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.608520    3.134424   19.190696    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.278278    1.846000    9.893949    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.881137    0.513354   11.825268    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.164618    1.812748   13.695648    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.822477    0.517919   15.540594    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.110813    1.821737   17.386072    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.726930    0.562000   19.268573    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.673250    1.789594    9.980620    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.442996    4.426270    9.988850    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.219940    3.132358   11.842501    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.864848    3.106738   11.838515    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.547093    1.823024   13.698242    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.520306    4.441682   13.665335    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.234408    3.145261   15.536720    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.840537    3.150764   15.524149    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.522430    1.842980   17.406140    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.541254    4.469467   17.400067    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.231866    3.116566   19.252646    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.810553    3.130927   19.238168    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.862591    4.480160    9.936327    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.920482    7.050389    9.921246    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.601023    5.760414   11.813129    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.164607    5.755906   11.808781    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.898123    4.442293   13.698935    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.911826    7.069368   13.696826    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.591736    5.761500   15.530259    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.216319    5.751225   15.521347    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.898450    4.445581   17.369447    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.886831    7.043604   17.378459    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.553459    5.729449   19.255606    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.183435    5.727502   19.252263    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.064827    4.410951   10.018861    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.113340    7.039778    9.990828    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.815269    5.742988   11.836856    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.156162    4.445526   13.678298    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.142624    7.063884   13.678823    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.831408    5.751535   15.517833    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.140491    4.470272   17.394123    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.101957    7.062771   17.393471    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.771731    5.807969   19.372524    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.491281    7.047340   10.023512    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.520822    7.058919   13.688960    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.514345    7.038746   17.406245    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.811044    4.415250   21.087300    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.679681    2.981184    8.222461    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.061447    5.838819    5.621263    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.555693    1.788146   20.896094    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.346479    7.296976   21.129162    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.679465    0.219172    8.238325    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.676303    5.770053    8.349480    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.614507    1.999649   23.382619    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.763474    7.134321   20.870421    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.012538    0.547436    8.258081    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.890328    5.667724    4.797989    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.814258    1.768491   24.263945    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.150174    4.168701   20.907915    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.452022    3.830599    8.160982    ( 0.0000,  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 12:46:59 -4599.018836  -2.54
iter:   2 12:47:57 -4598.852538  -3.50  -2.62
iter:   3 12:48:56 -4598.851052c -4.20  -2.94
iter:   4 12:49:58 -4598.835393c -4.79  -2.98
iter:   5 12:50:57 -4598.830910c -4.23  -3.12
iter:   6 12:51:56 -4598.828897c -5.07  -3.44
iter:   7 12:52:56 -4598.830553c -4.85  -3.52
iter:   8 12:53:50 -4598.829789c -6.03  -3.72
iter:   9 12:54:48 -4598.828664c -5.13  -3.86
iter:  10 12:55:45 -4598.828636c -6.48  -4.11c
iter:  11 12:56:42 -4598.828608c -6.25  -4.18c
iter:  12 12:57:38 -4598.828624c -6.85  -4.36c
iter:  13 12:58:33 -4598.828581c -7.71c -4.38c

Converged after 13 iterations.

Dipole moment: (-16.407368, -37.770982, -0.003148) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +527.307588
Potential:     -553.527403
External:        +0.000000
XC:            -4571.557436
Entropy (-ST):   -0.541970
Local:           -0.780345
--------------------------
Free energy:   -4599.099566
Extrapolated:  -4598.828581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.22125    1.92151
  0   345     -0.12921    1.81400
  0   346     -0.07073    1.68915
  0   347      0.13941    0.79848

  1   344     -0.10468    1.76827
  1   345     -0.01727    1.52198
  1   346      0.05248    1.22633
  1   347      0.23923    0.39346


Fermi level: 0.09854

No gap

Forces in eV/Ang:
  0 Cu    0.02876   -0.05089   -0.05619
  1 Cu   -0.00976   -0.00321    0.03177
  2 Cu   -0.02959    0.02423    0.04050
  3 Cu   -0.00103    0.01107    0.01654
  4 Cu   -0.01457   -0.00909   -0.00452
  5 Cu    0.01327   -0.02322    0.00691
  6 Cu    0.01317    0.01391    0.03186
  7 Cu    0.00603    0.01417   -0.01240
  8 Cu    0.02228   -0.00803   -0.04647
  9 Cu    0.01086    0.00872    0.02346
 10 Cu   -0.00902    0.01058   -0.00839
 11 Cu   -0.00699    0.00336   -0.04319
 12 Cu   -0.02849    0.01239   -0.03405
 13 Cu   -0.02065    0.01486   -0.01217
 14 Cu   -0.01602    0.01500    0.00255
 15 Cu   -0.00632   -0.00480   -0.02203
 16 Cu   -0.04139   -0.00656    0.00295
 17 Cu    0.04657   -0.01938   -0.01153
 18 Cu    0.01168    0.03173   -0.01004
 19 Cu    0.00924   -0.01788   -0.03656
 20 Cu    0.01721   -0.00955   -0.05991
 21 Cu   -0.00898    0.00849    0.00653
 22 Cu   -0.00670    0.01615   -0.00427
 23 Cu   -0.01255    0.02122    0.00432
 24 Cu   -0.01342   -0.03119    0.00294
 25 Cu   -0.01281   -0.01103   -0.01067
 26 Cu    0.01358   -0.00664    0.03234
 27 Cu   -0.02717    0.01492    0.01651
 28 Cu   -0.00685    0.00905   -0.00550
 29 Cu   -0.01638   -0.01202    0.01873
 30 Cu    0.01053    0.00415   -0.00388
 31 Cu   -0.07750    0.00393   -0.00345
 32 Cu   -0.01269   -0.00256    0.03380
 33 Cu   -0.00210   -0.02388    0.00225
 34 Cu    0.02067   -0.00751   -0.00609
 35 Cu    0.00308   -0.01750   -0.02033
 36 Cu   -0.00600    0.01146    0.00931
 37 Cu   -0.00564   -0.01313   -0.00157
 38 Cu    0.00651   -0.01829    0.02108
 39 Cu   -0.00066    0.00640    0.03615
 40 Cu    0.02244    0.00293    0.02121
 41 Cu    0.00477    0.05113   -0.01891
 42 Cu   -0.02585    0.01076   -0.02258
 43 Cu   -0.00156   -0.01740   -0.00125
 44 Cu   -0.01889   -0.00887    0.01941
 45 Cu   -0.02380   -0.00144   -0.01200
 46 Cu    0.01576   -0.02332   -0.02088
 47 Cu   -0.01278    0.00710    0.02003
 48 Cu   -0.00545    0.01316   -0.01173
 49 Cu    0.01003   -0.01166    0.00940
 50 Cu   -0.00416   -0.03430   -0.04076
 51 Cu    0.01307    0.00312   -0.04672
 52 Cu    0.00033   -0.00272   -0.02948
 53 Cu   -0.04830    0.01164   -0.03449
 54 Cl    0.03963    0.01000   -0.02554
 55 Cl   -0.03430    0.02874    0.03826
 56 Cl   -0.00064    0.00084    0.01846
 57 Cl    0.04723    0.06412    0.02492
 58 Cl    0.02110   -0.04771    0.03558
 59 Cl   -0.02273   -0.01719    0.03355
 60 Cl    0.01004    0.03410    0.02536
 61 Cl   -0.03485   -0.02461    0.08462
 62 Cl    0.00741    0.01806    0.01337
 63 Cl    0.04610    0.00521    0.04461
 64 Cl    0.02239    0.00874    0.00402
 65 Cl    0.06152    0.00679   -0.04218
 66 Cl    0.03128   -0.06681   -0.02046
 67 Cl    0.04814    0.01338   -0.00499

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.050014    1.856198    9.940742    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.634627    0.535305   11.826471    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.248485    0.522668   11.837427    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.913567    1.831647   13.691335    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.591188    0.514533   15.556210    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.200945    0.524828   15.529980    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.887233    1.828785   17.371802    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.519746    0.485391   19.198262    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.158064    0.565043   19.221509    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.610380    3.124799   11.817300    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.580366    3.133890   15.542851    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.586017    3.129186   19.173810    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.272353    1.845108    9.891170    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.873598    0.514766   11.825219    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.155932    1.818522   13.696396    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809827    0.515720   15.540222    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.087187    1.817585   17.386699    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.719910    0.552378   19.280214    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.671311    1.786533    9.976370    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.447131    4.426416    9.983406    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.217723    3.130909   11.839755    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.862295    3.106467   11.833835    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.539925    1.822053   13.698569    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.516779    4.443187   13.664429    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.226240    3.144320   15.533776    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.831329    3.150312   15.520749    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.509736    1.839900   17.409328    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.529725    4.466115   17.402556    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.217264    3.121387   19.257914    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.794057    3.125240   19.247764    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.873813    4.485409    9.941066    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.913250    7.048088    9.924383    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.604188    5.761320   11.819693    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.168460    5.756842   11.810295    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.895285    4.444990   13.702771    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.903937    7.075786   13.696969    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.581073    5.763093   15.531330    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.209784    5.752413   15.520207    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.890814    4.446678   17.369021    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.878761    7.039787   17.381362    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.560587    5.723661   19.274741    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.184573    5.732328   19.247277    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.064448    4.419849   10.015499    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.107054    7.041885    9.991710    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.812385    5.741081   11.837098    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.151213    4.446445   13.675814    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.133133    7.060667   13.675992    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.822049    5.751392   15.519750    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.129115    4.471002   17.398339    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.100283    7.056757   17.398621    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.775846    5.789460   19.359218    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.481913    7.049066   10.015185    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.511449    7.059749   13.684346    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.507564    7.037130   17.399532    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.845337    4.433296   21.083153    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.703492    2.976767    8.215251    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.069182    5.846818    5.611875    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.629715    1.791415   20.868086    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.400902    7.269975   21.115260    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.695328    0.211095    8.240955    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.683471    5.785626    8.346428    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.632389    1.993245   23.425816    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.790663    7.152172   20.877747    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.027749    0.557906    8.250600    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.893637    5.686306    4.779204    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.830247    1.768758   24.292088    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.175622    4.121419   20.919333    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.473087    3.852121    8.166854    ( 0.0000,  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 13:00:28 -4598.903533  -2.53
iter:   2 13:01:23 -4598.913206  -3.53  -2.82
iter:   3 13:02:18 -4598.852497c -4.32  -2.83
iter:   4 13:03:13 -4598.845309c -4.30  -3.09
iter:   5 13:04:05 -4598.845037c -4.70  -3.33
iter:   6 13:04:57 -4598.844673c -4.56  -3.42
iter:   7 13:05:51 -4598.843675c -5.37  -3.62
iter:   8 13:06:45 -4598.843402c -5.83  -3.89
iter:   9 13:07:40 -4598.843362c -5.57  -3.95
iter:  10 13:08:34 -4598.843248c -6.52  -4.06c
iter:  11 13:09:28 -4598.843225c -6.58  -4.11c
iter:  12 13:10:22 -4598.843167c -7.01  -4.35c
iter:  13 13:11:16 -4598.843160c -6.87  -4.49c
iter:  14 13:12:10 -4598.843164c -7.23  -4.58c
iter:  15 13:13:04 -4598.843161c -8.05c -4.80c

Converged after 15 iterations.

Dipole moment: (-15.974704, -37.812686, 0.008812) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +527.478635
Potential:     -553.649286
External:        +0.000000
XC:            -4571.622501
Entropy (-ST):   -0.541993
Local:           -0.779013
--------------------------
Free energy:   -4599.114158
Extrapolated:  -4598.843161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.21484    1.92159
  0   345     -0.12315    1.81477
  0   346     -0.06454    1.69002
  0   347      0.14606    0.79780

  1   344     -0.09944    1.77088
  1   345     -0.00757    1.51029
  1   346      0.06278    1.20829
  1   347      0.24299    0.40224


Fermi level: 0.10506

No gap

Forces in eV/Ang:
  0 Cu    0.04328   -0.04250   -0.02680
  1 Cu   -0.01492   -0.01786    0.00842
  2 Cu   -0.02676    0.01914    0.02401
  3 Cu   -0.00166    0.02482    0.01343
  4 Cu   -0.00970   -0.00426   -0.01938
  5 Cu    0.01086   -0.02052    0.00974
  6 Cu    0.02328    0.00412    0.02158
  7 Cu    0.02664    0.01638    0.01479
  8 Cu    0.02278   -0.03907   -0.00515
  9 Cu    0.00639    0.00547    0.00375
 10 Cu    0.00568   -0.00149   -0.00238
 11 Cu    0.03495   -0.00492   -0.02044
 12 Cu   -0.01621    0.02121   -0.01959
 13 Cu   -0.02624    0.01454   -0.00715
 14 Cu   -0.01186   -0.00269    0.00099
 15 Cu   -0.00099   -0.00223   -0.02561
 16 Cu   -0.01813    0.00179   -0.01036
 17 Cu    0.03790   -0.00191   -0.02199
 18 Cu   -0.00163    0.03521    0.01081
 19 Cu    0.00989   -0.01636   -0.02825
 20 Cu    0.01227   -0.00312   -0.05090
 21 Cu   -0.00769    0.01525    0.00911
 22 Cu   -0.01227    0.01942   -0.01379
 23 Cu   -0.01779    0.00693    0.00804
 24 Cu   -0.01458   -0.02998    0.01879
 25 Cu   -0.02251   -0.00540    0.00765
 26 Cu    0.01263   -0.00216    0.02106
 27 Cu   -0.01952   -0.00374   -0.00104
 28 Cu   -0.00868    0.00328   -0.00849
 29 Cu   -0.00426   -0.01743    0.01624
 30 Cu   -0.00980   -0.00471    0.01536
 31 Cu   -0.06361    0.01493    0.01410
 32 Cu   -0.03659   -0.00160    0.01049
 33 Cu   -0.01584   -0.01630   -0.00707
 34 Cu    0.01548   -0.01638   -0.01787
 35 Cu    0.00905   -0.03373   -0.01757
 36 Cu    0.00663    0.00513   -0.00151
 37 Cu   -0.01235   -0.01477   -0.00440
 38 Cu    0.00283   -0.01538    0.01974
 39 Cu   -0.01053    0.00790    0.02235
 40 Cu   -0.00492   -0.00128    0.00334
 41 Cu    0.00716    0.04631   -0.00938
 42 Cu   -0.00071   -0.02627   -0.00962
 43 Cu   -0.00005   -0.01069    0.01410
 44 Cu   -0.02050    0.00682   -0.00012
 45 Cu   -0.02390   -0.00311   -0.00281
 46 Cu    0.01505   -0.00565   -0.00998
 47 Cu   -0.00403   -0.00178    0.00806
 48 Cu   -0.00505    0.00863   -0.02268
 49 Cu   -0.00291    0.00458    0.00691
 50 Cu   -0.00426    0.01521   -0.00868
 51 Cu    0.01161    0.00180   -0.01005
 52 Cu    0.01206    0.00175    0.00053
 53 Cu   -0.03325    0.01758   -0.02415
 54 Cl    0.04042    0.00471   -0.03865
 55 Cl   -0.03816    0.04677    0.02160
 56 Cl   -0.00845   -0.00052    0.02283
 57 Cl    0.02199    0.04391    0.02164
 58 Cl   -0.01242   -0.02255   -0.01082
 59 Cl   -0.03177   -0.00768    0.03055
 60 Cl    0.01244   -0.00128    0.01483
 61 Cl    0.02255   -0.00440    0.00844
 62 Cl    0.03966    0.01340    0.01909
 63 Cl    0.02390    0.02357    0.02661
 64 Cl    0.04429   -0.00069   -0.00484
 65 Cl   -0.02340   -0.00661   -0.01540
 66 Cl    0.00351   -0.03098    0.01456
 67 Cl    0.04679    0.00407   -0.02051

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.060767    1.848664    9.935182    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.625891    0.536908   11.829057    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.236431    0.523460   11.841913    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.909830    1.832155   13.695179    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.585998    0.513864   15.554843    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.200506    0.520309   15.531051    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.886680    1.827365   17.373524    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.533951    0.491788   19.200913    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.174406    0.555145   19.220839    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.614189    3.127432   11.817129    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574557    3.134747   15.544075    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.576657    3.123841   19.160733    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.275917    1.849127    9.886150    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.861226    0.515918   11.826273    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.150380    1.821881   13.696684    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805633    0.513024   15.536999    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.077226    1.815513   17.385823    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.735192    0.545522   19.282104    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.681069    1.788655    9.975549    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.452188    4.424603    9.979361    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.221389    3.126602   11.832141    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.864968    3.108233   11.831481    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.536044    1.822529   13.696641    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.512614    4.443720   13.665341    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.222304    3.137481   15.535094    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.824002    3.149394   15.520010    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.509024    1.837607   17.414963    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.521603    4.465736   17.406059    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.207008    3.124678   19.259882    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.783080    3.120356   19.257001    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.877861    4.487336    9.941080    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883765    7.048354    9.934175    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.595509    5.757778   11.822770    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.163096    5.752041   11.809451    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.895844    4.442511   13.704282    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.899160    7.073772   13.694149    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577134    5.762833   15.533684    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.205204    5.749638   15.520091    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.887599    4.443458   17.369781    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.879410    7.039196   17.383816    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.564737    5.720264   19.280518    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.186410    5.741753   19.240632    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.062030    4.423457   10.004619    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.086246    7.042327    9.991255    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.804114    5.738740   11.835205    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.145455    4.446347   13.676016    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.128606    7.055229   13.674235    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.815892    5.751595   15.523192    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.120503    4.471565   17.398369    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.102911    7.052916   17.402896    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.776293    5.786041   19.358533    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.460734    7.045983   10.009508    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.506042    7.058007   13.681675    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.504974    7.039560   17.394923    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.878067    4.446006   21.072073    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.701615    2.977536    8.220083    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.073756    5.852092    5.601376    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.671444    1.805958   20.865099    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.444931    7.263960   21.117540    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.675793    0.205320    8.245672    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.675154    5.798419    8.334974    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.636325    1.994679   23.428701    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.830063    7.157455   20.876409    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.017632    0.571653    8.252882    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.898754    5.686827    4.771868    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.839467    1.769008   24.305446    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.193932    4.098248   20.922427    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.484549    3.877953    8.161441    ( 0.0000,  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 13:14:28 -4598.877351  -2.76
iter:   2 13:15:22 -4598.867297  -3.93  -2.99
iter:   3 13:16:15 -4598.859186c -4.68  -3.11
iter:   4 13:17:09 -4598.854859c -4.98  -3.19
iter:   5 13:18:05 -4598.854105c -4.63  -3.33
iter:   6 13:19:06 -4598.853364c -4.98  -3.57
iter:   7 13:20:03 -4598.853601c -5.73  -3.75
iter:   8 13:20:56 -4598.853072c -5.90  -3.84
iter:   9 13:21:50 -4598.853107c -6.17  -4.04c
iter:  10 13:22:44 -4598.853006c -6.26  -4.12c
iter:  11 13:23:39 -4598.852982c -7.00  -4.29c
iter:  12 13:24:35 -4598.852956c -6.49  -4.37c
iter:  13 13:25:30 -4598.852954c -7.25  -4.64c
iter:  14 13:26:26 -4598.852952c -7.38  -4.76c
iter:  15 13:27:20 -4598.852953c -7.87c -4.90c

Converged after 15 iterations.

Dipole moment: (-15.523902, -37.675374, 0.011433) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +527.498633
Potential:     -553.658926
External:        +0.000000
XC:            -4571.638739
Entropy (-ST):   -0.542730
Local:           -0.782557
--------------------------
Free energy:   -4599.124318
Extrapolated:  -4598.852953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.20994    1.92145
  0   345     -0.11685    1.81209
  0   346     -0.06155    1.69451
  0   347      0.15077    0.79782

  1   344     -0.09350    1.76839
  1   345     -0.00129    1.50447
  1   346      0.07370    1.17841
  1   347      0.24253    0.41911


Fermi level: 0.10977

No gap

Forces in eV/Ang:
  0 Cu    0.02470   -0.01499   -0.00234
  1 Cu   -0.01765   -0.02258   -0.00941
  2 Cu   -0.01265    0.00202    0.00230
  3 Cu   -0.00496    0.01908    0.00033
  4 Cu   -0.00463   -0.00067   -0.02110
  5 Cu    0.00608   -0.01007    0.00417
  6 Cu    0.02129   -0.01195    0.00605
  7 Cu    0.03256    0.02815    0.00362
  8 Cu   -0.00120   -0.02463    0.01882
  9 Cu   -0.00264   -0.00692   -0.01313
 10 Cu    0.00777   -0.00785    0.00547
 11 Cu    0.04092   -0.00520    0.00931
 12 Cu    0.00550    0.01323    0.00118
 13 Cu   -0.01315    0.00804    0.01061
 14 Cu   -0.00372   -0.01780   -0.00217
 15 Cu    0.00112    0.00039   -0.01617
 16 Cu    0.01202   -0.00045   -0.00749
 17 Cu    0.02453    0.00461   -0.01753
 18 Cu   -0.01347    0.02200    0.01589
 19 Cu    0.00922    0.00395   -0.02083
 20 Cu    0.00279    0.00877   -0.01913
 21 Cu    0.00137    0.01898    0.00436
 22 Cu   -0.01545    0.01312   -0.01079
 23 Cu   -0.01724   -0.00677    0.00405
 24 Cu   -0.01176   -0.01129    0.02624
 25 Cu   -0.01691   -0.00215    0.01745
 26 Cu    0.00689   -0.00029   -0.00032
 27 Cu   -0.00828   -0.01913   -0.01224
 28 Cu   -0.00733   -0.00472   -0.00822
 29 Cu    0.02102   -0.00830    0.01352
 30 Cu   -0.01642   -0.01336    0.02055
 31 Cu   -0.01707    0.02026    0.01412
 32 Cu   -0.03865    0.00197   -0.00559
 33 Cu   -0.02161   -0.00205   -0.00919
 34 Cu   -0.00327   -0.01622   -0.02242
 35 Cu    0.00792   -0.02835   -0.01284
 36 Cu    0.00894   -0.00036   -0.01070
 37 Cu   -0.01220   -0.00864   -0.00384
 38 Cu   -0.00301    0.00354    0.01067
 39 Cu   -0.01557    0.01284    0.00828
 40 Cu   -0.02415   -0.01041    0.00323
 41 Cu    0.00523    0.01907   -0.00018
 42 Cu    0.01151   -0.03999    0.01057
 43 Cu   -0.01426   -0.00852    0.04306
 44 Cu   -0.01765    0.01325   -0.01181
 45 Cu   -0.01153   -0.00686    0.00809
 46 Cu    0.00337    0.01267   -0.00216
 47 Cu    0.00547   -0.01052   -0.00534
 48 Cu   -0.00164   -0.00256   -0.01741
 49 Cu   -0.00676    0.01233   -0.00341
 50 Cu    0.00814    0.02703    0.01631
 51 Cu    0.00370   -0.00588    0.00493
 52 Cu    0.01050    0.00476    0.01900
 53 Cu   -0.00605    0.01684   -0.01082
 54 Cl    0.04807    0.00786   -0.03885
 55 Cl   -0.03802    0.04639   -0.00770
 56 Cl   -0.01568    0.00676    0.02448
 57 Cl    0.00286    0.00922   -0.00388
 58 Cl   -0.04321   -0.03098   -0.06692
 59 Cl    0.01145    0.00109   -0.00783
 60 Cl   -0.00547   -0.02619    0.03175
 61 Cl    0.03405   -0.00096    0.01086
 62 Cl    0.02726    0.01129    0.04447
 63 Cl   -0.01181    0.02835    0.00519
 64 Cl    0.05228    0.00196   -0.01190
 65 Cl   -0.02732   -0.00994   -0.00077
 66 Cl   -0.01333   -0.00504    0.01937
 67 Cl    0.03089    0.00472   -0.02823

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.071631    1.840872    9.929042    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.619502    0.536064   11.827201    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.227843    0.524272   11.845266    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.906929    1.834441   13.697527    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582062    0.513851   15.551582    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.201199    0.516087   15.532369    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.889901    1.826007   17.375612    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.549856    0.500512   19.204084    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.186281    0.549878   19.219230    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.617738    3.127814   11.814670    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.571999    3.135750   15.546061    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.575171    3.119961   19.152487    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.279472    1.854424    9.878198    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.853886    0.518675   11.827724    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.146971    1.822334   13.696531    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803125    0.510162   15.533762    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.073251    1.813261   17.385082    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.751384    0.538363   19.281242    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.686124    1.792005    9.973601    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.456893    4.422394    9.973629    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.224864    3.124426   11.823659    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.867300    3.110570   11.829524    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.532337    1.823988   13.693797    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.508372    4.442902   13.666083    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.219346    3.131558   15.538897    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.817749    3.148062   15.521968    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.509875    1.835813   17.420164    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.515463    4.463704   17.407511    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.199540    3.128456   19.260777    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.778887    3.115238   19.265927    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.877218    4.485709    9.940583    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.864701    7.051286    9.939863    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.587247    5.756161   11.823921    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.157353    5.747849   11.805643    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.896805    4.438983   13.701784    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.897907    7.069716   13.689683    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576710    5.761822   15.533876    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.201231    5.746718   15.519933    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.886180    4.443433   17.373126    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.879585    7.039880   17.388061    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.565820    5.716127   19.288392    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.189167    5.752830   19.240688    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.063838    4.420919   10.000995    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.073515    7.043434    9.999853    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.796478    5.737565   11.834038    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.141079    4.445214   13.676523    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.126693    7.053047   13.672439    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812995    5.750418   15.524835    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.114912    4.471114   17.397496    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.105143    7.050322   17.405763    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.778115    5.785507   19.357043    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.449517    7.042077   10.006138    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.503603    7.057365   13.681291    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.502700    7.043890   17.390752    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.905308    4.455758   21.063215    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.691745    2.982999    8.221222    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.078286    5.858590    5.593257    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.689406    1.820243   20.865421    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.453066    7.254840   21.114447    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.669043    0.204585    8.245287    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.666193    5.804690    8.338515    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.639865    1.993901   23.440033    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.849261    7.161779   20.885492    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.009655    0.579983    8.255084    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.905493    5.685276    4.760606    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.842864    1.768947   24.314443    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.201821    4.084351   20.926246    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.491001    3.892874    8.151737    ( 0.0000,  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 13:28:47 -4598.887476  -2.99
iter:   2 13:29:43 -4598.864489  -4.11  -2.98
iter:   3 13:30:44 -4598.864465c -4.80  -3.22
iter:   4 13:31:40 -4598.861250c -5.20  -3.27
iter:   5 13:32:38 -4598.859668c -4.75  -3.38
iter:   6 13:33:34 -4598.859120c -5.35  -3.68
iter:   7 13:34:34 -4598.859339c -5.65  -3.81
iter:   8 13:35:29 -4598.859061c -6.46  -3.92
iter:   9 13:36:25 -4598.858931c -5.84  -4.10c
iter:  10 13:37:26 -4598.858932c -6.80  -4.33c
iter:  11 13:38:23 -4598.858906c -7.14  -4.38c
iter:  12 13:39:20 -4598.858902c -6.96  -4.49c
iter:  13 13:40:17 -4598.858898c -7.30  -4.67c
iter:  14 13:41:13 -4598.858899c -8.36c -4.93c

Converged after 14 iterations.

Dipole moment: (-15.517634, -37.731317, 0.013143) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +527.229871
Potential:     -553.454617
External:        +0.000000
XC:            -4571.577774
Entropy (-ST):   -0.543423
Local:           -0.784667
--------------------------
Free energy:   -4599.130611
Extrapolated:  -4598.858899

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.20727    1.92137
  0   345     -0.11365    1.81098
  0   346     -0.05994    1.69694
  0   347      0.15395    0.79485

  1   344     -0.08922    1.76483
  1   345      0.00187    1.50224
  1   346      0.07890    1.16562
  1   347      0.24197    0.42954


Fermi level: 0.11233

No gap

Forces in eV/Ang:
  0 Cu    0.00037    0.00668    0.01755
  1 Cu   -0.01136   -0.01682   -0.00900
  2 Cu   -0.00340   -0.00181   -0.00513
  3 Cu   -0.00346    0.00458   -0.01142
  4 Cu    0.00325   -0.00153   -0.00981
  5 Cu    0.00129    0.00395   -0.00637
  6 Cu    0.01011   -0.01500   -0.01783
  7 Cu    0.00262    0.00402    0.00305
  8 Cu   -0.00644   -0.00078    0.02806
  9 Cu   -0.01060   -0.02148   -0.01240
 10 Cu    0.00589   -0.01360    0.00771
 11 Cu    0.01763    0.01594    0.02799
 12 Cu    0.01375   -0.00255    0.01547
 13 Cu   -0.00609    0.00613    0.01645
 14 Cu   -0.00003   -0.01794   -0.00355
 15 Cu    0.00493    0.00517   -0.00658
 16 Cu    0.02967    0.00194   -0.00600
 17 Cu    0.01058    0.00927   -0.00860
 18 Cu   -0.00926    0.00587    0.00641
 19 Cu   -0.00393    0.01090    0.00064
 20 Cu   -0.00384    0.01282    0.00869
 21 Cu    0.00269    0.01232    0.00539
 22 Cu   -0.01391    0.00801    0.00219
 23 Cu   -0.01255   -0.01084    0.00147
 24 Cu   -0.01079    0.00729    0.01724
 25 Cu   -0.00406   -0.00494    0.00941
 26 Cu    0.01244   -0.00191   -0.01418
 27 Cu    0.00521   -0.01030   -0.00647
 28 Cu    0.00829   -0.00644   -0.00099
 29 Cu    0.02965   -0.00013    0.00008
 30 Cu   -0.01320   -0.00908    0.01238
 31 Cu    0.01243    0.01114    0.00961
 32 Cu   -0.02557   -0.00260   -0.00724
 33 Cu   -0.01762    0.00673   -0.00243
 34 Cu   -0.01927   -0.01163   -0.01343
 35 Cu    0.00096   -0.01780   -0.00158
 36 Cu    0.00582   -0.00052   -0.01400
 37 Cu   -0.00641   -0.00050   -0.00143
 38 Cu   -0.00867    0.01891    0.00027
 39 Cu   -0.00958    0.01165   -0.00328
 40 Cu   -0.02495   -0.00936    0.00258
 41 Cu   -0.00875   -0.00056   -0.00060
 42 Cu    0.02205   -0.03022    0.00120
 43 Cu    0.00124    0.01029    0.01533
 44 Cu   -0.01390    0.00740   -0.00306
 45 Cu   -0.00090   -0.00750    0.01344
 46 Cu   -0.00647    0.01666    0.00502
 47 Cu    0.00736   -0.01141   -0.00989
 48 Cu    0.00441   -0.00820   -0.00268
 49 Cu   -0.00441    0.01042   -0.01356
 50 Cu    0.00167    0.01025    0.00534
 51 Cu   -0.01956    0.00894    0.02339
 52 Cu    0.00524    0.00218    0.02335
 53 Cu    0.00868   -0.00401   -0.00171
 54 Cl    0.02635   -0.00135   -0.03797
 55 Cl   -0.01353    0.02601   -0.02342
 56 Cl    0.04205    0.00523   -0.00117
 57 Cl    0.02252   -0.01760   -0.00011
 58 Cl   -0.03308   -0.01841   -0.05245
 59 Cl   -0.00842    0.00012    0.00600
 60 Cl    0.01046   -0.03781   -0.00289
 61 Cl    0.05215    0.00191    0.00415
 62 Cl    0.01452    0.01342    0.02356
 63 Cl   -0.02261    0.02115   -0.01795
 64 Cl   -0.01128    0.00774    0.01577
 65 Cl   -0.04103   -0.01165    0.00546
 66 Cl   -0.00045    0.00962    0.01271
 67 Cl   -0.00255    0.01320   -0.01116

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.074141    1.840264    9.931621    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.614503    0.534458   11.827238    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.223214    0.524858   11.847824    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.903805    1.836426   13.697268    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.578935    0.513892   15.548717    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.200391    0.514995   15.531640    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.890238    1.823521   17.373851    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.552066    0.503961   19.204595    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.186447    0.545698   19.218399    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.616151    3.126033   11.813387    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570540    3.135138   15.547094    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.576324    3.120333   19.150711    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.279301    1.855385    9.876933    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.849039    0.520065   11.831119    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.143933    1.820659   13.696101    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801142    0.510427   15.530872    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.072677    1.813469   17.383570    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.755725    0.537565   19.280012    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.684293    1.794086    9.977575    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.458062    4.422879    9.973500    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.224596    3.126295   11.822855    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.867787    3.113463   11.829899    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.527957    1.826301   13.692319    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.505106    4.442739   13.666786    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.215382    3.129370   15.541318    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813376    3.147025   15.522787    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.509910    1.834749   17.420414    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.512398    4.460472   17.405740    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.198090    3.127057   19.259298    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.780923    3.114325   19.269001    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.875703    4.485089    9.944305    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.859519    7.053912    9.944816    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.580676    5.755289   11.824212    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.153406    5.747945   11.805680    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.894467    4.436819   13.699442    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.897041    7.065717   13.688017    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576605    5.762070   15.532139    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.198077    5.745015   15.519396    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.884074    4.445118   17.373850    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.876678    7.041850   17.388919    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.563689    5.714666   19.291905    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.189158    5.756584   19.236525    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.066338    4.416780    9.997337    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.069559    7.043006   10.002954    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.793351    5.738065   11.833278    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.138300    4.444167   13.678288    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.124944    7.053987   13.672551    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811978    5.748747   15.524232    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.112839    4.471056   17.395590    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.104591    7.051055   17.404606    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.779129    5.784054   19.351929    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.444270    7.043386   10.008825    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.503147    7.057819   13.684093    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.500283    7.044653   17.386217    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.922905    4.460986   21.051922    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.687894    2.987016    8.222298    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.085715    5.860475    5.597652    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.713687    1.823934   20.860986    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.460377    7.242775   21.103470    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.660402    0.201412    8.249871    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.660886    5.802328    8.338082    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.646963    1.990614   23.442356    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.869035    7.169216   20.888636    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.003746    0.588223    8.258437    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.911220    5.685670    4.765686    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.846879    1.770612   24.313684    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.212448    4.073355   20.929379    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.495489    3.903691    8.147124    ( 0.0000,  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 13:42:44 -4598.874501  -3.43
iter:   2 13:43:39 -4598.868436  -4.51  -3.21
iter:   3 13:44:31 -4598.865222c -5.23  -3.35
iter:   4 13:45:26 -4598.863302c -5.36  -3.43
iter:   5 13:46:21 -4598.862876c -5.27  -3.62
iter:   6 13:47:28 -4598.862705c -5.54  -3.82
iter:   7 13:48:22 -4598.862711c -6.62  -4.02c
iter:   8 13:49:17 -4598.862634c -5.97  -4.09c
iter:   9 13:50:13 -4598.862619c -6.88  -4.40c
iter:  10 13:51:08 -4598.862603c -7.67c -4.49c

Converged after 10 iterations.

Dipole moment: (-15.587555, -37.573460, 0.022007) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +527.689685
Potential:     -553.794161
External:        +0.000000
XC:            -4571.705772
Entropy (-ST):   -0.543907
Local:           -0.780401
--------------------------
Free energy:   -4599.134556
Extrapolated:  -4598.862603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.20400    1.92087
  0   345     -0.11020    1.80956
  0   346     -0.05844    1.69982
  0   347      0.15545    0.80022

  1   344     -0.08509    1.76167
  1   345      0.00581    1.49727
  1   346      0.08527    1.14728
  1   347      0.24211    0.43797


Fermi level: 0.11495

No gap

Forces in eV/Ang:
  0 Cu   -0.00937    0.01051    0.00843
  1 Cu   -0.00198   -0.01042    0.00220
  2 Cu    0.00100   -0.00689   -0.01069
  3 Cu   -0.00361   -0.00746   -0.01067
  4 Cu    0.00606   -0.00537   -0.00216
  5 Cu    0.00092    0.00831   -0.00735
  6 Cu    0.00230   -0.00823   -0.01025
  7 Cu    0.00476    0.00136   -0.00641
  8 Cu    0.00036    0.02074   -0.00368
  9 Cu   -0.01188   -0.01896   -0.00231
 10 Cu   -0.00045   -0.00897    0.00260
 11 Cu    0.01699    0.01140    0.01780
 12 Cu    0.00784   -0.01407    0.01688
 13 Cu    0.00090    0.00259    0.00820
 14 Cu    0.00280   -0.00725    0.00140
 15 Cu    0.00903    0.00231    0.00152
 16 Cu    0.03112    0.00475   -0.00182
 17 Cu    0.00152    0.00645   -0.00130
 18 Cu   -0.00391    0.00131   -0.01322
 19 Cu   -0.00854    0.01900   -0.00071
 20 Cu   -0.00467    0.01034    0.01589
 21 Cu    0.00131    0.00526    0.00529
 22 Cu   -0.00503    0.00472    0.01266
 23 Cu   -0.00613   -0.00547    0.00178
 24 Cu   -0.00496    0.01731    0.00573
 25 Cu    0.00913   -0.00467    0.00155
 26 Cu    0.01560   -0.00375   -0.00958
 27 Cu    0.01397    0.00129    0.00482
 28 Cu    0.02498    0.00128   -0.01464
 29 Cu    0.01935    0.00110   -0.00993
 30 Cu   -0.00615   -0.00110   -0.00498
 31 Cu    0.01431    0.00068    0.00060
 32 Cu   -0.01239   -0.00383   -0.00372
 33 Cu   -0.00598    0.00521    0.00208
 34 Cu   -0.02129   -0.00650   -0.00093
 35 Cu   -0.00336   -0.00450    0.00557
 36 Cu   -0.00090   -0.00260   -0.00669
 37 Cu   -0.00009    0.00472    0.00163
 38 Cu   -0.00702    0.01753   -0.00167
 39 Cu   -0.00471    0.00285   -0.01215
 40 Cu   -0.01403    0.00141    0.00301
 41 Cu   -0.01715   -0.01057   -0.00404
 42 Cu    0.00599   -0.00971    0.00314
 43 Cu   -0.01149    0.01041    0.00960
 44 Cu   -0.01299    0.00224    0.00488
 45 Cu    0.00250   -0.00623    0.01098
 46 Cu   -0.00894    0.00738    0.00724
 47 Cu    0.00659   -0.00746   -0.00392
 48 Cu    0.00524   -0.00678    0.00381
 49 Cu   -0.00380    0.00391   -0.01256
 50 Cu   -0.01629   -0.01064   -0.02018
 51 Cu   -0.00957    0.00178   -0.00334
 52 Cu   -0.00237   -0.00324    0.01183
 53 Cu    0.01564   -0.01260    0.00730
 54 Cl    0.01076   -0.00554   -0.01527
 55 Cl   -0.00185   -0.00356   -0.00780
 56 Cl    0.01516    0.01416    0.02277
 57 Cl   -0.00967   -0.02633    0.03239
 58 Cl   -0.00226   -0.00483    0.02165
 59 Cl    0.00255    0.01701    0.00296
 60 Cl   -0.00209    0.00112    0.02668
 61 Cl    0.01631   -0.01017    0.02637
 62 Cl   -0.03582   -0.00550    0.02503
 63 Cl   -0.01651   -0.00282   -0.01357
 64 Cl    0.02753    0.01134    0.00741
 65 Cl   -0.03046   -0.01181   -0.00087
 66 Cl   -0.00203    0.01908    0.03958
 67 Cl   -0.00059    0.00998   -0.01025

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.072880    1.838472    9.927589    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.615051    0.529940   11.826101    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.223215    0.526413   11.847439    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.905324    1.837442   13.694889    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581968    0.512930   15.545674    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.203384    0.515901   15.530363    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.893370    1.821847   17.373947    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.555738    0.504331   19.208089    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.188025    0.548489   19.218598    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.615744    3.121287   11.813096    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572976    3.132976   15.546703    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.582474    3.123945   19.160514    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.277792    1.854813    9.883449    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.849212    0.523255   11.834307    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.145597    1.816775   13.694881    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805241    0.511641   15.528288    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.081959    1.815129   17.382501    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.762603    0.539383   19.276159    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.678755    1.799930    9.979527    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.460055    4.427260    9.970749    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.225202    3.130372   11.821050    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.867532    3.118169   11.833500    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.526395    1.830482   13.692688    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.503329    4.443253   13.667905    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.213831    3.130154   15.545073    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814211    3.145469   15.523922    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.514907    1.834004   17.418644    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.513727    4.459168   17.403923    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.201477    3.124342   19.254796    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.786499    3.113596   19.267245    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.874682    4.483313    9.945543    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.865631    7.056743    9.945106    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.577985    5.755379   11.823732    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.152816    5.749297   11.803451    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.892777    4.433958   13.695815    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.900825    7.060701   13.686918    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.579716    5.762321   15.529186    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.197593    5.743450   15.519846    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882132    4.447903   17.375366    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.876640    7.045071   17.388519    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.558739    5.714940   19.291051    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.186701    5.759503   19.235499    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.073291    4.411315   10.000120    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.073774    7.045353   10.009367    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.791974    5.741170   11.833178    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.138327    4.443226   13.680906    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.126865    7.057485   13.672656    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.814879    5.747186   15.523538    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.115128    4.469342   17.393702    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.105361    7.053658   17.400313    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.777603    5.784164   19.346023    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.447596    7.046808   10.007705    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.507325    7.058121   13.688427    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.500811    7.044782   17.385063    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.907217    4.457558   21.044474    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.684183    2.996932    8.219720    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.096637    5.854390    5.612765    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.689727    1.819660   20.874697    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.426042    7.237455   21.098529    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.659202    0.211651    8.257378    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.670209    5.797830    8.344073    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.652523    1.981155   23.445542    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.847369    7.168181   20.895986    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.001943    0.581043    8.252604    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.924663    5.682557    4.785489    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.840027    1.774483   24.295800    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.200413    4.080283   20.932446    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.496538    3.892862    8.148975    ( 0.0000,  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 13:52:35 -4598.932606  -3.13
iter:   2 13:53:32 -4598.932758  -3.71  -2.85
iter:   3 13:54:28 -4598.868766c -4.41  -2.86
iter:   4 13:55:24 -4598.865289c -5.08  -3.28
iter:   5 13:56:20 -4598.864957c -4.90  -3.46
iter:   6 13:57:16 -4598.864183c -5.49  -3.66
iter:   7 13:58:13 -4598.864763c -5.30  -3.82
iter:   8 13:59:10 -4598.864579c -6.33  -3.94
iter:   9 14:00:05 -4598.864169c -5.74  -3.96
iter:  10 14:01:01 -4598.864108c -6.50  -4.16c
iter:  11 14:01:56 -4598.864073c -6.80  -4.31c
iter:  12 14:02:55 -4598.864072c -7.75c -4.56c

Converged after 12 iterations.

Dipole moment: (-16.860678, -37.971924, 0.015251) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +527.669864
Potential:     -553.784237
External:        +0.000000
XC:            -4571.695697
Entropy (-ST):   -0.543530
Local:           -0.782236
--------------------------
Free energy:   -4599.135837
Extrapolated:  -4598.864072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.20620    1.92082
  0   345     -0.11339    1.81113
  0   346     -0.06015    1.69836
  0   347      0.15305    0.80080

  1   344     -0.08663    1.76013
  1   345      0.00192    1.50332
  1   346      0.07857    1.16889
  1   347      0.24268    0.42829


Fermi level: 0.11267

No gap

Forces in eV/Ang:
  0 Cu   -0.01899    0.01165    0.00958
  1 Cu    0.00544    0.00126    0.01734
  2 Cu   -0.00295    0.00353   -0.00368
  3 Cu   -0.00465   -0.01467   -0.00662
  4 Cu    0.00574   -0.00435    0.00523
  5 Cu   -0.00489    0.01032   -0.00437
  6 Cu   -0.00431    0.00637   -0.00056
  7 Cu   -0.01204   -0.00602    0.00452
  8 Cu    0.00237    0.03243   -0.01465
  9 Cu   -0.00576   -0.00718    0.00521
 10 Cu   -0.00505   -0.00121   -0.00268
 11 Cu    0.00550    0.00123    0.00663
 12 Cu   -0.00035   -0.02101    0.00190
 13 Cu    0.00070   -0.00366   -0.00182
 14 Cu   -0.00211    0.00687    0.00182
 15 Cu    0.00406    0.00052    0.00498
 16 Cu    0.01585    0.00247    0.00590
 17 Cu   -0.01005   -0.00115   -0.00247
 18 Cu    0.00750    0.00167   -0.01074
 19 Cu   -0.01022    0.00885    0.01453
 20 Cu   -0.00754   -0.00509    0.00853
 21 Cu   -0.00541   -0.00483   -0.00582
 22 Cu    0.00077   -0.00386    0.00992
 23 Cu   -0.00338    0.00103    0.00042
 24 Cu    0.00077    0.01566   -0.00891
 25 Cu    0.00861   -0.00284   -0.00846
 26 Cu    0.01513   -0.00671   -0.00585
 27 Cu    0.01236    0.01134    0.00462
 28 Cu    0.00947   -0.00786   -0.00592
 29 Cu    0.01252    0.00420   -0.01251
 30 Cu    0.00556    0.00909   -0.00299
 31 Cu   -0.00801   -0.01359    0.00203
 32 Cu    0.00444   -0.00708    0.00301
 33 Cu   -0.00066   -0.00275    0.01093
 34 Cu   -0.01305    0.00043    0.00590
 35 Cu   -0.01365    0.01070    0.00141
 36 Cu   -0.00961   -0.00416    0.00096
 37 Cu    0.00378    0.00532    0.00270
 38 Cu   -0.00601    0.00373   -0.00461
 39 Cu    0.00575    0.00029   -0.00851
 40 Cu   -0.00611    0.01546    0.00796
 41 Cu   -0.02744   -0.00564   -0.00728
 42 Cu   -0.02547    0.01944    0.00697
 43 Cu   -0.01267    0.00104   -0.00220
 44 Cu   -0.00841   -0.00892    0.01064
 45 Cu   -0.00013   -0.00142   -0.00215
 46 Cu   -0.00836   -0.00456    0.00088
 47 Cu   -0.00190   -0.00047    0.00118
 48 Cu    0.00740   -0.00285    0.01423
 49 Cu    0.00160   -0.00860   -0.00345
 50 Cu   -0.02330   -0.02441   -0.03197
 51 Cu   -0.00482   -0.00194   -0.00439
 52 Cu   -0.01533   -0.00574   -0.01065
 53 Cu    0.00694   -0.01323    0.00243
 54 Cl    0.03652   -0.00420    0.01130
 55 Cl    0.00762   -0.01454   -0.00536
 56 Cl    0.02182    0.00328    0.01466
 57 Cl    0.04153   -0.00059   -0.01911
 58 Cl    0.03981   -0.01388    0.04556
 59 Cl    0.00327    0.00629   -0.01207
 60 Cl    0.02139    0.00617    0.00317
 61 Cl    0.01608   -0.00746    0.01791
 62 Cl   -0.01356    0.00433   -0.01753
 63 Cl   -0.00721    0.01391   -0.00356
 64 Cl    0.01589    0.00760    0.01427
 65 Cl   -0.02503   -0.00754   -0.00759
 66 Cl    0.00923    0.00778    0.01645
 67 Cl   -0.01973    0.02999   -0.02505

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.073358    1.839152    9.929119    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.614843    0.531655   11.826532    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.223214    0.525822   11.847585    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.904748    1.837056   13.695791    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580817    0.513295   15.546829    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.202248    0.515557   15.530848    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.892181    1.822482   17.373911    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.554345    0.504190   19.206763    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.187426    0.547430   19.218523    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.615899    3.123088   11.813207    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572052    3.133797   15.546852    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.580140    3.122574   19.156794    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.278365    1.855030    9.880976    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.849147    0.522045   11.833097    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.144965    1.818249   13.695344    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803685    0.511180   15.529269    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.078436    1.814499   17.382907    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.759993    0.538693   19.277621    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.680857    1.797712    9.978786    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.459298    4.425598    9.971793    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.224972    3.128825   11.821735    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.867629    3.116383   11.832134    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.526988    1.828895   13.692548    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.504004    4.443058   13.667480    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.214419    3.129857   15.543648    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813894    3.146059   15.523491    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.513011    1.834287   17.419316    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.513223    4.459663   17.404613    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.200192    3.125372   19.256505    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.784383    3.113872   19.267911    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.875070    4.483987    9.945073    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.863312    7.055669    9.944996    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.579006    5.755345   11.823914    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.153040    5.748784   11.804297    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.893418    4.435044   13.697192    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.899389    7.062605   13.687335    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578535    5.762225   15.530307    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.197776    5.744044   15.519675    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882869    4.446846   17.374791    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.876655    7.043849   17.388671    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.560618    5.714836   19.291375    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.187634    5.758395   19.235888    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.070652    4.413389    9.999064    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.072175    7.044462   10.006933    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.792497    5.739991   11.833216    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.138316    4.443583   13.679912    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.126136    7.056158   13.672616    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.813778    5.747778   15.523802    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.114260    4.469992   17.394418    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.105069    7.052670   17.401942    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.778182    5.784122   19.348265    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.446333    7.045509   10.008130    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505740    7.058006   13.686782    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.500611    7.044733   17.385501    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.913171    4.458859   21.047301    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.685591    2.993169    8.220699    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.092492    5.856700    5.607030    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.698820    1.821282   20.869494    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.439072    7.239474   21.100404    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.659658    0.207765    8.254529    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.666671    5.799537    8.341800    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.650413    1.984745   23.444333    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.855592    7.168574   20.893197    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.002627    0.583768    8.254818    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.919561    5.683739    4.777974    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.842627    1.773014   24.302587    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.204980    4.077654   20.931282    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.496140    3.896972    8.148273    ( 0.0000,  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 14:04:22 -4598.868853  -4.00
iter:   2 14:05:16 -4598.869501  -4.78  -3.37
iter:   3 14:06:11 -4598.864885c -5.45  -3.39
iter:   4 14:07:08 -4598.864512c -6.21  -3.69
iter:   5 14:08:04 -4598.864271c -5.81  -3.87
iter:   6 14:09:00 -4598.864294c -6.27  -4.11c
iter:   7 14:09:57 -4598.864279c -6.91  -4.28c
iter:   8 14:10:54 -4598.864245c -7.34  -4.48c
iter:   9 14:11:51 -4598.864225c -7.08  -4.54c
iter:  10 14:12:47 -4598.864227c -8.36c -4.78c

Converged after 10 iterations.

Dipole moment: (-16.384475, -37.824951, 0.018575) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +527.880684
Potential:     -553.978681
External:        +0.000000
XC:            -4571.713361
Entropy (-ST):   -0.543676
Local:           -0.781031
--------------------------
Free energy:   -4599.136065
Extrapolated:  -4598.864227

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.20504    1.92083
  0   345     -0.11187    1.81054
  0   346     -0.05914    1.69880
  0   347      0.15427    0.80062

  1   344     -0.08577    1.76079
  1   345      0.00374    1.50092
  1   346      0.08140    1.16081
  1   347      0.24278    0.43193


Fermi level: 0.11385

No gap

Forces in eV/Ang:
  0 Cu   -0.01633    0.01131    0.01204
  1 Cu    0.00210   -0.00477    0.00948
  2 Cu   -0.00165    0.00036   -0.00684
  3 Cu   -0.00403   -0.01154   -0.00779
  4 Cu    0.00697   -0.00493    0.00190
  5 Cu   -0.00250    0.01034   -0.00513
  6 Cu    0.00095    0.00045   -0.00206
  7 Cu   -0.00493    0.00159   -0.00243
  8 Cu    0.00057    0.02498   -0.01179
  9 Cu   -0.00914   -0.01261   -0.00041
 10 Cu   -0.00241   -0.00515   -0.00089
 11 Cu    0.01007    0.00357    0.01233
 12 Cu    0.00557   -0.01762    0.01158
 13 Cu    0.00064   -0.00095    0.00429
 14 Cu    0.00008    0.00015    0.00106
 15 Cu    0.00682    0.00149    0.00344
 16 Cu    0.02301    0.00204    0.00686
 17 Cu   -0.00189    0.00254   -0.00496
 18 Cu    0.00022    0.00379   -0.00838
 19 Cu   -0.00946    0.01483    0.00738
 20 Cu   -0.00617    0.00104    0.01010
 21 Cu   -0.00245   -0.00041   -0.00138
 22 Cu   -0.00285    0.00040    0.00978
 23 Cu   -0.00637   -0.00239    0.00162
 24 Cu   -0.00207    0.01560   -0.00078
 25 Cu    0.00843   -0.00359   -0.00302
 26 Cu    0.01600   -0.00531   -0.00809
 27 Cu    0.01328    0.00535    0.00111
 28 Cu    0.01406   -0.00276   -0.01145
 29 Cu    0.01955   -0.00001   -0.01263
 30 Cu   -0.00001    0.00191   -0.00153
 31 Cu    0.00243   -0.00647    0.00383
 32 Cu   -0.00217   -0.00662    0.00170
 33 Cu   -0.00376    0.00186    0.00670
 34 Cu   -0.01632   -0.00352    0.00209
 35 Cu   -0.00938    0.00416    0.00197
 36 Cu   -0.00542   -0.00356   -0.00228
 37 Cu    0.00181    0.00452    0.00297
 38 Cu   -0.00656    0.00898   -0.00163
 39 Cu    0.00182    0.00291   -0.00853
 40 Cu   -0.00899    0.00853    0.00296
 41 Cu   -0.02536   -0.00780   -0.00668
 42 Cu   -0.01142    0.00433    0.00781
 43 Cu   -0.01294    0.00661    0.00570
 44 Cu   -0.00984   -0.00286    0.00836
 45 Cu    0.00108   -0.00393    0.00321
 46 Cu   -0.00869    0.00187    0.00262
 47 Cu    0.00132   -0.00336   -0.00006
 48 Cu    0.00690   -0.00434    0.00980
 49 Cu    0.00065   -0.00353   -0.00806
 50 Cu   -0.02014   -0.01436   -0.02573
 51 Cu   -0.00810    0.00143   -0.00288
 52 Cu   -0.01023   -0.00367   -0.00115
 53 Cu    0.01015   -0.01099    0.00385
 54 Cl    0.02017   -0.00765   -0.00059
 55 Cl   -0.00039   -0.00578   -0.01104
 56 Cl    0.02246    0.00929   -0.00960
 57 Cl   -0.00337   -0.01273   -0.00505
 58 Cl    0.00472   -0.01517    0.01832
 59 Cl    0.00675    0.01104   -0.01802
 60 Cl   -0.00676   -0.01052    0.00159
 61 Cl    0.03124    0.00353    0.00615
 62 Cl   -0.02433    0.00976    0.00800
 63 Cl   -0.00618    0.00382   -0.01002
 64 Cl    0.01350    0.01017   -0.01470
 65 Cl   -0.02082   -0.01163    0.00715
 66 Cl    0.01507   -0.00259    0.01447
 67 Cl   -0.01677    0.02110   -0.01387

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.071583    1.840093    9.930979    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.614252    0.529251   11.827760    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.223258    0.526376   11.847075    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.904059    1.836592   13.693984    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581833    0.512215   15.545974    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.202183    0.516681   15.529590    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.893599    1.822416   17.372527    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.555145    0.505768   19.207353    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.187001    0.549989   19.217229    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.613774    3.119779   11.812154    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572809    3.132243   15.547178    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.584340    3.124182   19.160660    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.279550    1.852982    9.880805    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.849867    0.523269   11.834558    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.145330    1.816921   13.695485    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805407    0.511844   15.528746    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.084020    1.814795   17.382868    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.761643    0.538497   19.275758    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.678785    1.799677    9.976957    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.457828    4.427114    9.971981    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.224391    3.130357   11.823318    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.867342    3.117033   11.832597    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.525594    1.830163   13.694564    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502407    4.441956   13.668021    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.212895    3.132604   15.545063    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814862    3.145000   15.524019    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.516339    1.833382   17.417043    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.514572    4.459197   17.403597    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.203294    3.124938   19.254023    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.789775    3.112992   19.266023    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.873754    4.483116    9.945633    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.865985    7.055822    9.944968    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.577221    5.754908   11.823832    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.151593    5.749292   11.805020    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.890266    4.433505   13.695641    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.898786    7.061248   13.687279    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578984    5.761962   15.528235    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.197610    5.744706   15.519267    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.881529    4.450485   17.375499    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.876287    7.044686   17.388653    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.557529    5.715929   19.294905    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.184113    5.758716   19.237069    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.071370    4.411523   10.000698    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.072525    7.045535   10.010722    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790735    5.740041   11.835094    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.138409    4.442016   13.681428    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.125217    7.057877   13.673006    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.814945    5.745932   15.522933    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116200    4.468693   17.394599    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.105525    7.053054   17.398910    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.775421    5.782420   19.341565    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.446851    7.048000   10.009441    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505669    7.057808   13.688321    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501648    7.043416   17.384860    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.918995    4.456608   21.044409    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.680569    2.995438    8.218443    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.098241    5.858032    5.603315    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.698098    1.819525   20.871313    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.431115    7.234455   21.097344    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.658392    0.209329    8.252552    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.662831    5.795515    8.348097    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.653029    1.982337   23.454280    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.850298    7.172981   20.898360    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.997040    0.584327    8.255535    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.923696    5.685437    4.770126    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.841769    1.772290   24.307975    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.206508    4.077975   20.934342    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.492558    3.900056    8.144209    ( 0.0000,  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 14:14:17 -4598.888831  -3.69
iter:   2 14:15:13 -4598.875485  -4.41  -3.11
iter:   3 14:16:14 -4598.869281c -4.96  -3.27
iter:   4 14:17:11 -4598.866394c -5.62  -3.43
iter:   5 14:18:08 -4598.866023c -5.16  -3.65
iter:   6 14:19:05 -4598.865759c -5.86  -3.98
iter:   7 14:20:07 -4598.865846c -6.22  -4.13c
iter:   8 14:20:55 -4598.865752c -6.43  -4.22c
iter:   9 14:21:50 -4598.865737c -6.94  -4.44c
iter:  10 14:22:49 -4598.865736c -7.61c -4.57c

Converged after 10 iterations.

Dipole moment: (-16.964405, -37.803122, 0.019764) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +527.474060
Potential:     -553.632110
External:        +0.000000
XC:            -4571.644328
Entropy (-ST):   -0.543971
Local:           -0.791373
--------------------------
Free energy:   -4599.137721
Extrapolated:  -4598.865736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.20703    1.92057
  0   345     -0.11401    1.81019
  0   346     -0.06105    1.69770
  0   347      0.15147    0.80282

  1   344     -0.08713    1.75874
  1   345      0.00166    1.49997
  1   346      0.07958    1.15831
  1   347      0.24054    0.43161


Fermi level: 0.11151

No gap

Forces in eV/Ang:
  0 Cu   -0.00975    0.00825    0.00091
  1 Cu    0.00500    0.00023    0.01003
  2 Cu   -0.00032    0.00309    0.00113
  3 Cu    0.00107   -0.00967   -0.00012
  4 Cu    0.00558   -0.00248    0.00238
  5 Cu   -0.00042    0.00590   -0.00144
  6 Cu    0.00202    0.00692    0.00428
  7 Cu   -0.00910   -0.01671    0.00403
  8 Cu    0.01382    0.01223   -0.00455
  9 Cu   -0.00329    0.00114    0.00679
 10 Cu   -0.00271    0.00222   -0.00614
 11 Cu    0.00744    0.00541    0.00453
 12 Cu   -0.01245   -0.01245    0.00653
 13 Cu   -0.00786   -0.00176   -0.00750
 14 Cu   -0.00517    0.00539   -0.00042
 15 Cu    0.00181   -0.00326    0.00154
 16 Cu    0.00651    0.00196    0.00225
 17 Cu   -0.01011   -0.00033   -0.00080
 18 Cu    0.00990   -0.00127   -0.00771
 19 Cu   -0.01387    0.00186    0.01603
 20 Cu   -0.00281   -0.00441   -0.00028
 21 Cu   -0.01132   -0.00568   -0.00340
 22 Cu    0.00347   -0.00326    0.00018
 23 Cu   -0.00099    0.00511    0.00080
 24 Cu    0.00416    0.00599   -0.00931
 25 Cu    0.00439   -0.00058   -0.00822
 26 Cu    0.00836   -0.00266   -0.00026
 27 Cu    0.00508    0.00688    0.00223
 28 Cu    0.01656   -0.00341   -0.00701
 29 Cu    0.00682    0.00659   -0.00400
 30 Cu   -0.00619    0.00471   -0.01582
 31 Cu   -0.02097   -0.01095   -0.00256
 32 Cu    0.00145   -0.00525    0.00191
 33 Cu    0.00114   -0.00381    0.00618
 34 Cu   -0.00309    0.00155    0.00613
 35 Cu   -0.00967    0.00687   -0.00003
 36 Cu   -0.00827   -0.00224    0.00278
 37 Cu    0.00165   -0.00082    0.00086
 38 Cu   -0.00112   -0.00569   -0.00320
 39 Cu    0.00581    0.00020   -0.00615
 40 Cu   -0.00975    0.01347    0.00432
 41 Cu   -0.02069   -0.00452   -0.00229
 42 Cu   -0.01312    0.01096   -0.00187
 43 Cu   -0.00054    0.00651   -0.01464
 44 Cu   -0.00499   -0.00528    0.00482
 45 Cu   -0.00605    0.00283   -0.00851
 46 Cu   -0.00502   -0.00689   -0.00163
 47 Cu   -0.00371    0.00467    0.00002
 48 Cu    0.00497    0.00317    0.00791
 49 Cu   -0.00077   -0.00718    0.00169
 50 Cu   -0.01489   -0.00811   -0.01072
 51 Cu   -0.00449   -0.00241   -0.00187
 52 Cu   -0.00855   -0.00669   -0.00991
 53 Cu   -0.00011   -0.00410    0.00358
 54 Cl    0.01133   -0.00517   -0.01308
 55 Cl    0.00079   -0.00828    0.01307
 56 Cl    0.02128    0.01026    0.00553
 57 Cl    0.03775   -0.00034   -0.00683
 58 Cl    0.01768   -0.00681   -0.00342
 59 Cl   -0.01288   -0.01173    0.02497
 60 Cl    0.01692    0.02271   -0.00487
 61 Cl    0.01223   -0.00661    0.02834
 62 Cl   -0.00574    0.00110   -0.02234
 63 Cl    0.01707    0.00397   -0.00147
 64 Cl    0.00307    0.01446    0.00452
 65 Cl    0.00502   -0.00802   -0.00427
 66 Cl    0.00601   -0.00014    0.00504
 67 Cl   -0.00948    0.03003    0.01456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.064794    1.845449    9.931737    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.611799    0.525897   11.830156    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.219858    0.527548   11.845084    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.899634    1.835081   13.691754    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579376    0.510416   15.545119    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.198781    0.519161   15.527702    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.890672    1.821959   17.369089    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.548655    0.506255   19.202888    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.181573    0.551241   19.215404    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.607846    3.115265   11.811549    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569107    3.130273   15.547059    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.587803    3.126178   19.162298    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.276366    1.847740    9.885215    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.846670    0.524614   11.837170    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.141954    1.815687   13.695374    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803369    0.512791   15.527238    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.085732    1.815512   17.382611    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.755876    0.538563   19.278012    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.673367    1.802056    9.976798    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.454441    4.431821    9.972197    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.220197    3.133844   11.825851    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.863431    3.119131   11.833219    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.520029    1.832531   13.696575    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497643    4.441871   13.668906    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.207781    3.137160   15.546149    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813037    3.143650   15.523007    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.517375    1.831384   17.414557    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.515324    4.456669   17.402455    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.207767    3.123109   19.249817    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.796029    3.112034   19.266571    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.873037    4.485028    9.948304    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.867977    7.055039    9.947260    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.573419    5.754195   11.825008    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.150447    5.751524   11.807079    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882675    4.431930   13.694925    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.895021    7.060401   13.687721    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574893    5.762105   15.525549    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.194809    5.745472   15.518955    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.876895    4.454752   17.374591    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.870000    7.045912   17.386196    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.551639    5.717720   19.302420    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.176482    5.758025   19.231799    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.070909    4.409395   10.002309    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.071203    7.047425   10.014121    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786406    5.741032   11.836688    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.135532    4.440588   13.682802    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.120035    7.060134   13.673214    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.813672    5.743720   15.521622    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116001    4.467781   17.395840    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.101932    7.053597   17.396489    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.770823    5.774661   19.330461    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.445207    7.052585   10.006957    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.502685    7.057465   13.690360    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.500901    7.039835   17.382715    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.940080    4.459813   21.033542    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.683035    2.996193    8.215960    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.111101    5.865865    5.604916    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.730492    1.812928   20.860548    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.445976    7.217466   21.085743    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.661951    0.208399    8.256465    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.664734    5.794352    8.354864    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.665076    1.972921   23.478996    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.854467    7.183048   20.903711    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.998624    0.590267    8.253123    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.933418    5.695164    4.762120    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.846272    1.772477   24.318538    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.218707    4.062022   20.948574    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.498052    3.914485    8.143247    ( 0.0000,  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 14:24:15 -4598.903121  -3.12
iter:   2 14:25:10 -4598.874359  -4.19  -2.99
iter:   3 14:26:05 -4598.871906c -4.88  -3.23
iter:   4 14:27:10 -4598.874398c -4.90  -3.31
iter:   5 14:28:06 -4598.868643c -4.76  -3.29
iter:   6 14:29:01 -4598.867871c -5.13  -3.68
iter:   7 14:29:59 -4598.868592c -5.54  -3.81
iter:   8 14:30:48 -4598.868144c -6.30  -3.91
iter:   9 14:31:43 -4598.867753c -5.58  -4.10c
iter:  10 14:32:38 -4598.867743c -6.80  -4.36c
iter:  11 14:33:32 -4598.867740c -6.99  -4.46c
iter:  12 14:34:28 -4598.867742c -7.48c -4.64c

Converged after 12 iterations.

Dipole moment: (-17.499756, -37.740951, 0.025103) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +527.958631
Potential:     -554.050134
External:        +0.000000
XC:            -4571.722074
Entropy (-ST):   -0.544244
Local:           -0.782042
--------------------------
Free energy:   -4599.139864
Extrapolated:  -4598.867742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.20586    1.91944
  0   345     -0.11416    1.80994
  0   346     -0.06171    1.69864
  0   347      0.14997    0.80861

  1   344     -0.08650    1.75675
  1   345      0.00333    1.49256
  1   346      0.08220    1.14407
  1   347      0.23908    0.43557


Fermi level: 0.11121

No gap

Forces in eV/Ang:
  0 Cu   -0.00029    0.00643    0.00501
  1 Cu    0.00452    0.00627    0.00262
  2 Cu   -0.00109    0.01239    0.00996
  3 Cu    0.00558   -0.00146    0.00928
  4 Cu    0.00416    0.00273    0.00547
  5 Cu    0.00137   -0.00020    0.00752
  6 Cu    0.00669    0.01220    0.01104
  7 Cu   -0.00295   -0.01665    0.01181
  8 Cu    0.02590   -0.01993   -0.01355
  9 Cu    0.00539    0.01446    0.00759
 10 Cu    0.00408    0.00772   -0.00820
 11 Cu    0.00448    0.00861    0.01205
 12 Cu   -0.02122   -0.00691    0.00100
 13 Cu   -0.01165   -0.00338   -0.01606
 14 Cu   -0.00589    0.00671   -0.00122
 15 Cu    0.00181   -0.00688    0.00339
 16 Cu   -0.00571    0.00015    0.00771
 17 Cu    0.00480   -0.00297   -0.00726
 18 Cu    0.01201    0.00171   -0.00106
 19 Cu   -0.01646   -0.01532    0.01861
 20 Cu   -0.00522   -0.01315   -0.01520
 21 Cu   -0.01533   -0.01331   -0.00420
 22 Cu    0.00841   -0.00626   -0.01086
 23 Cu    0.00067    0.00832    0.00238
 24 Cu    0.00811   -0.01078   -0.01130
 25 Cu    0.00157    0.00174   -0.00195
 26 Cu    0.00881    0.00255   -0.00075
 27 Cu   -0.00641    0.00269   -0.00754
 28 Cu    0.01654    0.01557   -0.02078
 29 Cu    0.01613    0.00559    0.00591
 30 Cu   -0.00956    0.00021   -0.00803
 31 Cu   -0.03409   -0.01072    0.00326
 32 Cu    0.00525   -0.00450    0.00639
 33 Cu   -0.00628   -0.00978    0.00361
 34 Cu    0.01322    0.00509    0.00591
 35 Cu   -0.00907    0.00471   -0.00292
 36 Cu   -0.00317   -0.00337    0.01024
 37 Cu   -0.00304   -0.00476    0.00126
 38 Cu    0.00308   -0.01806    0.00494
 39 Cu    0.01002   -0.00161    0.00536
 40 Cu   -0.01046    0.00712    0.00355
 41 Cu   -0.02537   -0.00104    0.00800
 42 Cu   -0.01227    0.00277   -0.00701
 43 Cu    0.00625    0.00506   -0.01373
 44 Cu    0.00241   -0.00374    0.00326
 45 Cu   -0.01182    0.00577   -0.02195
 46 Cu    0.00273   -0.01242   -0.00718
 47 Cu   -0.00947    0.01062    0.00636
 48 Cu    0.00846    0.00671    0.00420
 49 Cu    0.00406   -0.01119    0.01014
 50 Cu   -0.01203    0.01134    0.00337
 51 Cu   -0.00716   -0.00219    0.00608
 52 Cu   -0.00693   -0.00397   -0.01482
 53 Cu   -0.01643    0.01437   -0.00231
 54 Cl   -0.01066    0.00719   -0.00110
 55 Cl    0.00739   -0.01236    0.01485
 56 Cl    0.03179    0.00040    0.00344
 57 Cl   -0.01430    0.01079    0.01073
 58 Cl    0.01479   -0.00099    0.00520
 59 Cl   -0.01501    0.00044    0.01030
 60 Cl    0.00604    0.02464   -0.02911
 61 Cl    0.01134   -0.00269    0.00245
 62 Cl    0.01671   -0.00959   -0.03105
 63 Cl    0.00931    0.01189   -0.00153
 64 Cl   -0.00380    0.00840    0.01375
 65 Cl   -0.01645   -0.00837   -0.01469
 66 Cl    0.03278   -0.02312   -0.01916
 67 Cl   -0.01027    0.02159    0.00520

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.064546    1.847236    9.935788    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.609786    0.525330   11.832011    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.217743    0.527539   11.847164    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.899559    1.833538   13.691683    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580938    0.509874   15.544488    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.199770    0.519923   15.527221    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.892076    1.821710   17.369726    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.552161    0.506936   19.205625    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.187819    0.549708   19.213648    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.607484    3.114595   11.812089    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569007    3.129855   15.546504    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.589487    3.126785   19.164082    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.275920    1.845381    9.886211    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.843471    0.523604   11.837605    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.141161    1.815995   13.695331    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805164    0.512352   15.527035    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.088636    1.815958   17.383380    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.759395    0.539379   19.276999    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.676252    1.802212    9.977318    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.451892    4.432533    9.974589    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.220094    3.133119   11.826473    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.862953    3.118350   11.832799    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.520422    1.832127   13.696338    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496704    4.441993   13.669611    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.207650    3.137157   15.545509    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813300    3.143394   15.522594    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.520833    1.831012   17.413528    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.514763    4.457026   17.401680    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.210521    3.122875   19.246228    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.799525    3.113161   19.266911    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.871059    4.484821    9.946192    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.859212    7.053282    9.949089    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.571238    5.751563   11.825006    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.147419    5.750152   11.808498    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881357    4.430978   13.695801    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.893067    7.059784   13.687295    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574050    5.761294   15.526016    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.193948    5.744911   15.519090    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.875715    4.454298   17.374502    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.871660    7.046857   17.385283    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.548629    5.719168   19.302671    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.171009    5.757808   19.229759    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.068533    4.409200    9.999231    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.064548    7.047111   10.013742    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.784387    5.739840   11.837360    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.134021    4.440327   13.682095    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119163    7.058404   13.673233    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812608    5.744198   15.522113    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116361    4.467748   17.395976    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.103535    7.052675   17.395662    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.767180    5.774420   19.327327    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.438450    7.053134   10.008138    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500915    7.055833   13.689632    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501249    7.040660   17.382098    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.949650    4.461044   21.028169    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.677461    2.993670    8.221074    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.117808    5.868058    5.609111    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.738741    1.815278   20.863600    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.454697    7.213782   21.084700    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.649547    0.206368    8.257051    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.656043    5.797261    8.351821    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.666596    1.971706   23.473529    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.866410    7.184867   20.899478    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.991552    0.597261    8.257810    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.939060    5.694523    4.767576    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.847995    1.772121   24.314394    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.230079    4.059887   20.948010    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.492520    3.927645    8.139729    ( 0.0000,  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 14:35:54 -4598.880276  -3.67
iter:   2 14:36:49 -4598.879528  -4.53  -3.28
iter:   3 14:37:44 -4598.871275c -5.29  -3.27
iter:   4 14:38:38 -4598.870330c -5.49  -3.61
iter:   5 14:39:33 -4598.870252c -5.60  -3.81
iter:   6 14:40:28 -4598.870181c -5.89  -4.01c
iter:   7 14:41:22 -4598.870285c -6.35  -4.17c
iter:   8 14:42:17 -4598.870189c -6.59  -4.26c
iter:   9 14:43:23 -4598.870147c -6.73  -4.44c
iter:  10 14:44:32 -4598.870134c -7.54c -4.60c

Converged after 10 iterations.

Dipole moment: (-17.804195, -37.629794, 0.026473) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +527.918303
Potential:     -553.977770
External:        +0.000000
XC:            -4571.761656
Entropy (-ST):   -0.544612
Local:           -0.776706
--------------------------
Free energy:   -4599.142441
Extrapolated:  -4598.870134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.20504    1.91949
  0   345     -0.11244    1.80851
  0   346     -0.06163    1.70069
  0   347      0.15022    0.81168

  1   344     -0.08512    1.75569
  1   345      0.00515    1.48900
  1   346      0.08632    1.12819
  1   347      0.23833    0.44118


Fermi level: 0.11210

No gap

Forces in eV/Ang:
  0 Cu    0.00167   -0.00208    0.00085
  1 Cu    0.00117    0.00264   -0.00120
  2 Cu    0.00265    0.00485    0.00194
  3 Cu    0.00408    0.00444    0.01642
  4 Cu   -0.00051    0.00575    0.00539
  5 Cu    0.00215   -0.00511    0.00908
  6 Cu    0.00654    0.01011    0.01130
  7 Cu    0.01497   -0.00518   -0.00264
  8 Cu    0.00795   -0.01256    0.00337
  9 Cu    0.00292    0.01848    0.00309
 10 Cu    0.00424    0.00547   -0.00570
 11 Cu    0.02373   -0.00594   -0.00383
 12 Cu   -0.01617   -0.00001    0.00416
 13 Cu   -0.00707   -0.00661   -0.01178
 14 Cu   -0.00289    0.00241    0.00333
 15 Cu   -0.00382   -0.00573    0.00413
 16 Cu   -0.00771   -0.00185    0.00315
 17 Cu    0.00187   -0.00266   -0.00785
 18 Cu    0.00188   -0.00226    0.00023
 19 Cu   -0.00809   -0.00912    0.00695
 20 Cu   -0.00621   -0.00784   -0.00905
 21 Cu   -0.01074   -0.00819   -0.00311
 22 Cu    0.00560   -0.00602   -0.00338
 23 Cu    0.00053    0.00353    0.00443
 24 Cu    0.00915   -0.01490   -0.00602
 25 Cu    0.00080    0.00283    0.00222
 26 Cu    0.00250    0.00528   -0.00367
 27 Cu   -0.00586   -0.00028   -0.00817
 28 Cu    0.01152    0.00928   -0.00897
 29 Cu    0.00655    0.00220    0.00426
 30 Cu   -0.00901   -0.00063   -0.00563
 31 Cu   -0.01882   -0.00495   -0.00033
 32 Cu   -0.00007    0.00285    0.00513
 33 Cu   -0.00462   -0.00506   -0.00294
 34 Cu    0.01480    0.00554    0.00638
 35 Cu   -0.00613    0.00557    0.00264
 36 Cu   -0.00302   -0.00052    0.00679
 37 Cu   -0.00325   -0.00185    0.00024
 38 Cu    0.00717   -0.01704    0.00186
 39 Cu    0.00440   -0.00200    0.00629
 40 Cu   -0.01427    0.00740    0.00139
 41 Cu   -0.00862   -0.00700    0.00500
 42 Cu   -0.01992   -0.00328    0.00748
 43 Cu   -0.00087    0.00116   -0.00357
 44 Cu    0.00367    0.00213   -0.00396
 45 Cu   -0.01006    0.00431   -0.01301
 46 Cu    0.00058   -0.00615   -0.00128
 47 Cu   -0.00693    0.00849    0.00368
 48 Cu    0.00180    0.00231   -0.00040
 49 Cu   -0.00050   -0.00509    0.00933
 50 Cu   -0.01015    0.01769    0.01545
 51 Cu   -0.00116   -0.00853   -0.00076
 52 Cu   -0.00273    0.00116   -0.00528
 53 Cu   -0.01559    0.01593   -0.00019
 54 Cl   -0.01215    0.00876   -0.00396
 55 Cl    0.00026   -0.00175   -0.00144
 56 Cl    0.01699    0.00880    0.02147
 57 Cl    0.01625   -0.00546   -0.01611
 58 Cl    0.00658   -0.00252   -0.01820
 59 Cl    0.01512    0.00079   -0.00937
 60 Cl   -0.03156    0.02457   -0.00927
 61 Cl   -0.00323   -0.00560    0.00910
 62 Cl   -0.01108   -0.01816    0.00853
 63 Cl   -0.00070    0.00784   -0.00871
 64 Cl    0.02491    0.00969    0.01121
 65 Cl   -0.01170   -0.01072   -0.01286
 66 Cl   -0.00171   -0.00278    0.01520
 67 Cl    0.01220   -0.00681   -0.01419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.062628    1.851429    9.940559    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.606981    0.524017   11.832953    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.213821    0.528347   11.849562    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.897990    1.832277   13.692301    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580895    0.509933   15.543389    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.199579    0.521163   15.527383    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.893218    1.822266   17.371447    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.555311    0.507230   19.205641    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.193321    0.547676   19.212196    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.605766    3.114939   11.812947    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567634    3.129479   15.544946    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.594336    3.128044   19.165380    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.271344    1.841420    9.889075    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.837444    0.522112   11.837767    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.137850    1.816017   13.695336    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805119    0.510746   15.526972    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.090398    1.816387   17.385406    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.762404    0.538575   19.277371    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.677322    1.802267    9.979215    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.447593    4.432578    9.976831    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.217839    3.133105   11.825621    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.859495    3.117438   11.832823    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.519031    1.831953   13.695225    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493484    4.443014   13.671333    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.206458    3.135510   15.544477    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812106    3.142557   15.522463    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.524871    1.830681   17.412932    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.513278    4.456219   17.399329    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.215054    3.124794   19.240456    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.805471    3.114193   19.270401    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.866818    4.485537    9.942718    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.846916    7.051827    9.950940    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.567039    5.749061   11.825885    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.142113    5.748939   11.808469    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.879437    4.430040   13.696589    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889183    7.058805   13.686337    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.571627    5.759380   15.526942    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191116    5.743516   15.519455    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.873771    4.452222   17.374767    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.871123    7.048095   17.383825    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.541331    5.721992   19.305088    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.161288    5.757706   19.224743    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.064807    4.405749    9.997390    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.056124    7.047731   10.014681    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.780201    5.739496   11.838528    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.129439    4.440411   13.679943    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116800    7.056268   13.673660    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809831    5.745216   15.523118    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116052    4.467301   17.396823    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.103091    7.050968   17.396165    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.760289    5.773688   19.322730    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.429840    7.054189   10.006385    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497420    7.054202   13.688867    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.498408    7.043122   17.379922    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.968747    4.468053   21.018633    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.673020    2.988598    8.226060    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.133968    5.877165    5.627412    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.764453    1.815121   20.857865    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.472662    7.201830   21.077780    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.641184    0.205059    8.257058    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.639794    5.803187    8.350138    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.673781    1.962932   23.465805    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.881308    7.186986   20.898304    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.984761    0.609996    8.260786    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.953935    5.694869    4.785378    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.850179    1.774482   24.299608    ( 0.0000,  0.0000,  0.0000)
  66 Cl     7.249189    4.049223   20.956351    ( 0.0000,  0.0000,  0.0000)
  67 Cl     0.488717    3.947367    8.132395    ( 0.0000,  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 14:45:55 -4598.878880  -3.24
iter:   2 14:46:50 -4598.876228  -4.52  -3.32
iter:   3 14:47:47 -4598.876226c -5.01  -3.38
iter:   4 14:48:43 -4598.874867c -4.95  -3.41
iter:   5 14:49:39 -4598.873369c -5.73  -3.54
iter:   6 14:50:34 -4598.873264c -5.32  -3.77
iter:   7 14:51:30 -4598.873340c -6.24  -3.94
iter:   8 14:52:25 -4598.873030c -5.85  -4.05c
iter:   9 14:53:36 -4598.872995c -6.62  -4.35c
iter:  10 14:54:31 -4598.873012c -6.53  -4.43c
iter:  11 14:55:25 -4598.873002c -7.35  -4.58c
iter:  12 14:56:19 -4598.873002c -7.79c -4.71c

Converged after 12 iterations.

Dipole moment: (-18.451632, -37.590581, 0.036455) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +528.418533
Potential:     -554.383813
External:        +0.000000
XC:            -4571.857548
Entropy (-ST):   -0.545163
Local:           -0.777591
--------------------------
Free energy:   -4599.145583
Extrapolated:  -4598.873002

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.20288    1.91901
  0   345     -0.11009    1.80709
  0   346     -0.06117    1.70342
  0   347      0.15096    0.81549

  1   344     -0.08282    1.75404
  1   345      0.00833    1.48272
  1   346      0.09267    1.10443
  1   347      0.23668    0.45219


Fermi level: 0.11363

No gap

Forces in eV/Ang:
  0 Cu   -0.00226   -0.01682   -0.00511
  1 Cu   -0.00695    0.00543    0.00126
  2 Cu   -0.00039   -0.00382   -0.00323
  3 Cu   -0.00067    0.00754    0.00716
  4 Cu   -0.00675    0.00759    0.00139
  5 Cu    0.00442   -0.01331    0.00644
  6 Cu    0.00553    0.00642   -0.00360
  7 Cu    0.01856    0.00412   -0.00015
  8 Cu    0.00512   -0.00990    0.00118
  9 Cu   -0.00320    0.01293    0.00097
 10 Cu    0.00169    0.00425   -0.00265
 11 Cu    0.01526   -0.00625   -0.00471
 12 Cu   -0.00208    0.00457    0.00678
 13 Cu    0.00318   -0.00700    0.00064
 14 Cu    0.00391   -0.00025   -0.00425
 15 Cu   -0.00505   -0.00113    0.00041
 16 Cu   -0.00360    0.00219   -0.00089
 17 Cu    0.01031    0.00527   -0.00899
 18 Cu   -0.00804   -0.00416   -0.00007
 19 Cu    0.00174   -0.00614    0.00330
 20 Cu   -0.00568   -0.00073    0.00852
 21 Cu   -0.00205   -0.00112   -0.00215
 22 Cu    0.00479   -0.00541   -0.00005
 23 Cu    0.00320   -0.00531   -0.00656
 24 Cu    0.00907   -0.01049   -0.00080
 25 Cu    0.00578    0.00739   -0.00122
 26 Cu    0.00021    0.00405   -0.00240
 27 Cu   -0.00033    0.00301   -0.00488
 28 Cu    0.01941    0.00632   -0.00168
 29 Cu    0.01030    0.00303    0.00880
 30 Cu   -0.01245    0.00236   -0.00090
 31 Cu   -0.00492   -0.00636    0.00077
 32 Cu   -0.00694    0.00371   -0.00482
 33 Cu   -0.00271   -0.00236   -0.00448
 34 Cu    0.00736    0.00543    0.00222
 35 Cu   -0.00122    0.00545    0.00543
 36 Cu   -0.00388    0.00074   -0.00036
 37 Cu   -0.00472    0.00387   -0.00245
 38 Cu    0.00321   -0.00479   -0.00911
 39 Cu   -0.00550   -0.00885    0.00584
 40 Cu   -0.01706   -0.00755    0.00376
 41 Cu    0.00225   -0.00698    0.00806
 42 Cu   -0.02079    0.00498    0.00271
 43 Cu   -0.00585   -0.01491   -0.00668
 44 Cu    0.00066    0.00069   -0.01714
 45 Cu   -0.00279   -0.00142   -0.00121
 46 Cu   -0.00462   -0.00049   -0.00106
 47 Cu   -0.00242    0.00139   -0.00027
 48 Cu   -0.00402   -0.00208   -0.00137
 49 Cu   -0.00389    0.00034    0.00380
 50 Cu   -0.01297    0.01140    0.01371
 51 Cu   -0.00849   -0.00344    0.00806
 52 Cu   -0.00091    0.00581   -0.00096
 53 Cu   -0.00497    0.00666    0.00115
 54 Cl    0.00138    0.00038   -0.00193
 55 Cl   -0.00921    0.01249   -0.01150
 56 Cl    0.01199    0.00479    0.00421
 57 Cl   -0.00856   -0.01102    0.00405
 58 Cl    0.00684    0.01254   -0.01539
 59 Cl    0.01463   -0.01383   -0.01078
 60 Cl    0.00053    0.01181   -0.00422
 61 Cl   -0.00685   -0.00232    0.01748
 62 Cl    0.00136   -0.00581    0.01321
 63 Cl   -0.01202    0.01454   -0.00511
 64 Cl    0.01694    0.00791   -0.00688
 65 Cl   -0.00815   -0.00765   -0.00642
 66 Cl   -0.00523   -0.01681    0.00143
 67 Cl    0.01002    0.01931    0.00192

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   467.660   467.655   0.5% |
 Symmetrize density:                         0.005     0.005   0.0% |
Forces:                                   2064.912  2064.912   2.4% ||
Hamiltonian:                               763.697     1.586   0.0% |
 Atomic:                                    37.718    11.469   0.0% |
  XC Correction:                            26.248    26.248   0.0% |
 Calculate atomic Hamiltonians:            194.079   194.079   0.2% |
 Communicate:                                3.371     3.371   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.537     0.537   0.0% |
 XC 3D grid:                               526.406    75.230   0.1% |
  VdW-DF integral:                         451.176    14.481   0.0% |
   Convolution:                             29.310    29.310   0.0% |
   FFT:                                     15.290    15.290   0.0% |
   gather:                                 166.584   166.584   0.2% |
   hmm1:                                     8.937     8.937   0.0% |
   hmm2:                                    21.150    21.150   0.0% |
   iFFT:                                    15.915    15.915   0.0% |
   potential:                              174.441     1.742   0.0% |
    collect:                                27.093    27.093   0.0% |
    p1:                                     82.201    82.201   0.1% |
    p2:                                     30.857    30.857   0.0% |
    sum:                                    32.548    32.548   0.0% |
   splines:                                  5.068     5.068   0.0% |
LCAO initialization:                       235.595     0.615   0.0% |
 LCAO eigensolver:                          14.743     0.001   0.0% |
  Blacs Orbital Layouts:                     0.714     0.001   0.0% |
   General diagonalize:                      0.702     0.702   0.0% |
   Redistribute coefs:                       0.006     0.006   0.0% |
   Send coefs to domains:                    0.005     0.005   0.0% |
  Calculate projections:                     0.005     0.005   0.0% |
  Distribute overlap matrix:                13.666     0.001   0.0% |
   Scalapack redistribute:                   0.011     0.011   0.0% |
   blocked summation:                       13.655    13.655   0.0% |
  Potential matrix:                          0.248     0.248   0.0% |
  SparseAtomicCorrection:                    0.009     0.009   0.0% |
  Sum over cells:                            0.099     0.099   0.0% |
 LCAO to grid:                             217.556   217.556   0.2% |
 Set positions (LCAO WFS):                   2.681     0.011   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.496     0.496   0.0% |
  Scalapack redistribute:                    0.021     0.021   0.0% |
  blocked summation:                         1.926     1.926   0.0% |
  mktci:                                     0.222     0.222   0.0% |
PWDescriptor:                                0.672     0.672   0.0% |
Redistribute:                                0.183     0.183   0.0% |
SCF-cycle:                               82902.638  2884.849   3.3% ||
 Davidson:                               61573.306 16018.161  18.4% |------|
  Apply H:                                6170.914  6068.122   7.0% |--|
   HMM T:                                  102.793   102.793   0.1% |
  Subspace diag:                         10491.844     0.319   0.0% |
   calc_h_matrix:                         7696.805  1606.218   1.8% ||
    Apply H:                              6090.587  5975.809   6.9% |--|
     HMM T:                                114.778   114.778   0.1% |
   diagonalize:                            334.782   334.782   0.4% |
   rotate_psi:                            2459.938  2459.938   2.8% ||
  calc. matrices:                        22436.332 10392.744  11.9% |----|
   Apply H:                              12043.588 11837.910  13.6% |----|
    HMM T:                                 205.678   205.678   0.2% |
  diagonalize:                            1915.188  1915.188   2.2% ||
  rotate_psi:                             4540.868  4540.868   5.2% |-|
 Density:                                 6731.178     0.074   0.0% |
  Atomic density matrices:                  27.681    27.681   0.0% |
  Mix:                                    3262.986  3262.986   3.7% ||
  Multipole moments:                         1.579     1.579   0.0% |
  Pseudo density:                         3438.858  3438.790   3.9% |-|
   Symmetrize density:                       0.067     0.067   0.0% |
 Hamiltonian:                            11286.124    23.748   0.0% |
  Atomic:                                  547.796   162.384   0.2% |
   XC Correction:                          385.412   385.412   0.4% |
  Calculate atomic Hamiltonians:          2778.211  2778.211   3.2% ||
  Communicate:                              74.901    74.901   0.1% |
  Poisson:                                   7.954     7.954   0.0% |
  XC 3D grid:                             7853.513  1134.493   1.3% ||
   VdW-DF integral:                       6719.019   204.180   0.2% |
    Convolution:                           415.053   415.053   0.5% |
    FFT:                                   226.104   226.104   0.3% |
    gather:                               2660.520  2660.520   3.1% ||
    hmm1:                                  131.312   131.312   0.2% |
    hmm2:                                  310.758   310.758   0.4% |
    iFFT:                                  228.932   228.932   0.3% |
    potential:                            2542.141    24.677   0.0% |
     collect:                              392.585   392.585   0.5% |
     p1:                                  1196.699  1196.699   1.4% ||
     p2:                                   445.623   445.623   0.5% |
     sum:                                  482.558   482.558   0.6% |
    splines:                                 0.020     0.020   0.0% |
 Orthonormalize:                           427.180     0.038   0.0% |
  calc_s_matrix:                            49.249    49.249   0.1% |
  inverse-cholesky:                         38.187    38.187   0.0% |
  projections:                             256.519   256.519   0.3% |
  rotate_psi_s:                             83.188    83.188   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     635.824   635.824   0.7% |
-------------------------------------------------------------------
Total:                                             87071.182 100.0%

Memory usage: 1.39 GiB
Date: Tue Oct 18 14:56:41 2022
