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

User:   thorkong@node425.cluster
Date:   Wed Apr 12 21:40:20 2023
Arch:   x86_64
Pid:    31400
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: -4623378.162245

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): 96699, 96750
  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: 70*42*192 grid
  Fine grid: 140*84*384 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 140*84*384 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: 349.00 MiB
  Calculator: 2394.25 MiB
    Density: 70.86 MiB
      Arrays: 27.99 MiB
      Localized functions: 32.10 MiB
      Mixer: 10.77 MiB
    Hamiltonian: 19.09 MiB
      Arrays: 18.30 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.78 MiB
    Wavefunctions: 2304.31 MiB
      Arrays psit_nG: 1090.98 MiB
      Eigensolver: 1181.71 MiB
      Projections: 5.75 MiB
      Projectors: 3.69 MiB
      PW-descriptor: 22.18 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: 120
Number of atomic orbitals: 1752
Number of bands in calculation: 739
Number of valence electrons: 1224
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    Cl                           |  
 |    |                            |  
 |    |     Cl                Cl   |  
 |    |   Cl   Cu   Cl     Cl      |  
 | Cl |  Cl Cu     Cu       Cl    Cu  
 |    |                 Cl   Cu    |  
 |    |Clu    Cu Cl    Cu          |  
 |    | Cu       Cu   Cu   Cu   Cu |  
 |    |    Cu    Cu Cu    Cu   Cu  |  
 |    Cu   Cu       Cu    Cu   Cu  |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu | Cu       Cu    Cu          |  
 |    |     Cu   Cu   Cu  Cu    Cu |  
 |    |    Cu             Cu    Cu |  
 |    Cu   Cu       Cu    Cu       |  
 |   CCu      Cu    Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu |  Cu   Cu       Cu   Cu     |  
 | Cu |  Cu Cu   Cu   Cu  Cu       |  
 |    | Cl Cu      Cl     Cu    Cu |  
 |    Cu      Cu    CCu   Cu Cl    |  
 |   CCu   Cu  Cu            Cu    |  
 |    |     Cl Cl    Cl            |  
 |    |               Cu  Cl       |  
 |    |                            |  
 |    |   Cl                 Cl    |  
 |    |            Cl              |  
 |    |                Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.301531   -0.264699    8.411013    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.465128    1.886025   10.519315    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.192289    2.103647   10.818751    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.352212    0.084701    9.924284    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.250917    0.004643   11.089772    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.539037    1.865155   11.816020    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.747675    1.778226   11.821482    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.673127    0.041748   11.373651    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.882272    0.020489   12.461159    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.092365    1.900565   13.128999    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.252107    1.862355   12.852760    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.956962    0.015058   12.291864    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.342192    0.017559   13.573268    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.580374    1.855648   14.036916    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.446152    1.857686   14.177863    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.248307    0.026414   13.489702    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.855122    0.009882   14.642543    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.824039    1.878090   15.225748    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.890700    1.855293   15.363905    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.640453   -0.006488   14.765499    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.049911    0.019323   15.845113    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.251209    1.843115   16.461628    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.454450    1.845471   16.337526    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.180683    0.000498   15.824228    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.488759   -0.002625   17.095335    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.752808    1.825661   17.610824    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.606249    1.844048   17.534049    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.392863   -0.006673   16.931561    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.038924   -0.023624   18.081024    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.287283    1.832385   18.609522    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.069528    1.835823   18.790677    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.828097   -0.017844   18.158803    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.191380   -0.029144   19.173007    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.371926    1.838662   19.849767    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.638359    1.802285   19.874513    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.343305   -0.043433   19.408017    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.644025   -0.033106   20.551132    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.908277    1.821910   21.161022    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.760310    1.791945   20.845423    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.876410   -0.039562   20.310774    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.180046   -0.086794   21.672934    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.391561    1.754564   22.042101    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.235523    1.861002   22.235908    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.069780    0.005441   21.473519    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.405193   -0.059257   22.572636    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.851037    1.728034   23.389532    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.891362    2.285379   25.316008    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.383416   -0.233754   22.961680    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.222988    3.510431    9.123777    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.537746    5.511764   10.447755    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.133692    5.353078   10.633376    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.065354    3.739750   10.054605    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.343978    3.731570   11.211890    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.517284    5.601523   11.787488    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.765150    5.704114   11.737943    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.328362    3.795178   11.389839    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.845476    3.771464   12.550646    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.071868    5.544149   13.055698    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.253131    5.582799   12.841076    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.104535    3.721039   12.243110    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.310527    3.729504   13.627625    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.582834    5.582421   14.019528    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.452687    5.609774   14.184638    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.244856    3.735850   13.471232    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.880062    3.724732   14.607857    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.816119    5.562619   15.227738    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.893269    5.572539   15.358012    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.649019    3.726062   14.821951    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.049292    3.714558   15.810096    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.250440    5.558562   16.467846    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.455058    5.549555   16.337069    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.169709    3.710525   15.843670    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.483451    3.702144   17.090257    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.752811    5.541450   17.623284    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.600560    5.534049   17.533378    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.396212    3.700112   16.925289    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.035696    3.673786   18.085814    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.298974    5.535450   18.603264    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.067733    5.531872   18.798769    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.827419    3.687281   18.154365    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.199358    3.676876   19.197043    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.394122    5.521187   19.862755    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.620849    5.502106   19.889854    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.336331    3.670111   19.383407    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.624041    3.685092   20.561867    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.916212    5.466065   21.202241    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.788610    5.511038   20.862278    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.901839    3.668586   20.306447    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.197216    3.645493   21.691349    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.339889    5.467166   22.105799    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.267336    5.495881   22.263051    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.015617    3.658136   21.510458    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.355433    3.547556   22.478535    ( 0.0000,  0.0000,  0.0000)
  93 Cu    10.009208    5.389661   23.332695    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.936192    5.702615   24.888293    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.413596    3.804294   23.130241    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.411770    4.986491   25.954564    ( 0.0000,  0.0000,  0.0000)
  97 Cl     6.100862    5.406509   25.093013    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.266908    4.157485   26.477514    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.212017    0.532618   26.620436    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.822834    1.618746   24.332429    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.369372    1.579408   25.855001    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.138088    5.340895   27.063573    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.353379    1.118858   26.519723    ( 0.0000,  0.0000,  0.0000)
 104 Cl     7.194477    3.822790    8.642760    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.189040    0.243586    6.867326    ( 0.0000,  0.0000,  0.0000)
 106 Cl     3.159186    1.761965    7.451417    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.234231    5.116333    7.517489    ( 0.0000,  0.0000,  0.0000)
 108 Cl     0.907479   -0.025166    9.136623    ( 0.0000,  0.0000,  0.0000)
 109 Cl     0.622153    3.677565    9.107990    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.702453    0.926606    5.723478    ( 0.0000,  0.0000,  0.0000)
 111 Cl     9.983357    4.277080    6.051035    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.472510   -0.315045   23.881996    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.542811    6.511143    9.271901    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.499650    3.536148   24.115318    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.530716   -0.439611   23.858581    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.263442    3.326769   23.787165    ( 0.0000,  0.0000,  0.0000)
 117 Cl     5.011832    2.109491    9.844266    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.738144    5.804045    9.169622    ( 0.0000,  0.0000,  0.0000)
 119 Cl     9.790294    1.715892    9.135524    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:06:53 -10434.117014
iter:   2 22:11:30 -15301.110150  +2.39  -0.52
iter:   3 22:16:05 -8019.862710  +2.25  -0.33
iter:   4 22:20:43 -8299.450698  +0.72  -1.10
iter:   5 22:25:21 -8867.360489  +0.50  -1.22
iter:   6 22:29:59 -8202.056950  -0.88  -0.84
iter:   7 22:34:37 -8192.951774  -1.61  -1.37
iter:   8 22:39:16 -8170.694959  -1.47  -1.36
iter:   9 22:43:54 -8154.807790  -1.78  -1.53
iter:  10 22:48:34 -8150.206968  -2.17  -1.56
iter:  11 22:53:14 -8159.852781  -1.35  -1.60
iter:  12 22:57:54 -8151.316474  -2.48  -1.64
iter:  13 23:02:34 -8170.834274  -1.86  -1.72
iter:  14 23:07:15 -8143.841800  -2.22  -1.55
iter:  15 23:11:57 -8145.062662  -2.09  -1.79
iter:  16 23:16:40 -8145.049540  -2.20  -1.86
iter:  17 23:21:21 -8145.561001c -3.06  -1.81
iter:  18 23:26:02 -8144.108502  -2.53  -1.82
iter:  19 23:30:44 -8148.584059  -2.26  -1.75
iter:  20 23:35:24 -8144.802378  -2.34  -1.84
iter:  21 23:40:05 -8177.129756  -1.66  -1.87
iter:  22 23:44:45 -8151.572996  -1.69  -1.64
iter:  23 23:49:24 -8146.764667  -2.53  -1.90
iter:  24 23:54:06 -8142.117108  -2.63  -2.03
iter:  25 23:58:49 -8141.622924  -3.19  -2.25
iter:  26 00:03:29 -8141.529030c -4.25  -2.11
iter:  27 00:08:09 -8140.159377  -3.24  -2.14
iter:  28 00:12:53 -8139.125139  -2.77  -2.32
iter:  29 00:17:37 -8139.184137  -3.31  -2.39
iter:  30 00:22:21 -8138.836872c -3.27  -2.40
iter:  31 00:27:05 -8138.707122c -4.19  -2.44
iter:  32 00:31:47 -8138.656984c -3.54  -2.50
iter:  33 00:36:28 -8138.709024c -3.83  -2.59
iter:  34 00:41:10 -8138.682828c -3.77  -2.58
iter:  35 00:45:52 -8138.705027c -4.47  -2.52
iter:  36 00:50:34 -8138.526296c -4.61  -2.53
iter:  37 00:55:16 -8138.493750c -4.38  -2.71
iter:  38 01:00:03 -8138.498254c -4.96  -2.82
iter:  39 01:04:49 -8138.489453c -5.08  -2.90
iter:  40 01:09:35 -8138.494271c -4.87  -3.04
iter:  41 01:14:21 -8138.491838c -5.51  -3.02
iter:  42 01:19:06 -8138.508449c -5.47  -3.13
iter:  43 01:23:50 -8138.506602c -5.19  -3.23
iter:  44 01:28:35 -8138.499486c -4.93  -3.23
iter:  45 01:33:19 -8138.502679c -5.94  -3.49
iter:  46 01:38:02 -8138.507202c -6.02  -3.68
iter:  47 01:42:43 -8138.502336c -6.24  -3.72
iter:  48 01:47:24 -8138.501396c -6.38  -3.88
iter:  49 01:52:05 -8138.502143c -7.32  -3.82
iter:  50 01:56:46 -8138.504033c -7.11  -3.91
iter:  51 02:01:27 -8138.504204c -6.95  -3.97
iter:  52 02:06:10 -8138.505559c -6.65  -4.08c
iter:  53 02:10:56 -8138.504887c -7.39  -4.16c
iter:  54 02:15:42 -8138.502629c -7.29  -4.27c
iter:  55 02:20:29 -8138.504746c -7.61c -4.35c

Converged after 55 iterations.

Dipole moment: (-19.656053, 19.600156, 1.049743) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +975.885595
Potential:     -1011.809408
External:        +0.000000
XC:            -8100.781809
Entropy (-ST):   -1.253797
Local:           -1.172225
--------------------------
Free energy:   -8139.131644
Extrapolated:  -8138.504746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.61544    1.31076
  0   611      0.75237    0.65194
  0   612      0.79772    0.47010
  0   613      0.83167    0.35907

  1   610      0.47516    1.77100
  1   611      0.51195    1.68520
  1   612      0.52386    1.65232
  1   613      0.56678    1.51145


Fermi level: 0.67972

No gap

Forces in eV/Ang:
  0 Cu    0.07543    0.13891   -0.37926
  1 Cu    0.01890   -0.02483    0.06132
  2 Cu    0.18225    0.04410   -0.11817
  3 Cu    0.07685   -0.01874    0.08908
  4 Cu   -0.02458    0.01894    0.09752
  5 Cu    0.07573    0.03121   -0.10209
  6 Cu   -0.23771   -0.03144    0.05244
  7 Cu   -0.05245   -0.08240    0.04921
  8 Cu   -0.10160    0.03352   -0.00856
  9 Cu    0.03047   -0.08490   -0.14109
 10 Cu    0.08318   -0.01407    0.03118
 11 Cu    0.03400   -0.00438   -0.09467
 12 Cu    0.01979   -0.00318   -0.06511
 13 Cu    0.01880    0.02355    0.00489
 14 Cu    0.05453    0.01866   -0.11188
 15 Cu   -0.04300   -0.03838   -0.03325
 16 Cu   -0.01652   -0.01177   -0.04135
 17 Cu   -0.03405   -0.04568   -0.08056
 18 Cu    0.04770    0.00359   -0.14966
 19 Cu    0.08921    0.02522    0.03744
 20 Cu   -0.04038   -0.02973   -0.00560
 21 Cu   -0.00202   -0.00423    0.00298
 22 Cu   -0.00721    0.01583    0.00474
 23 Cu   -0.01573   -0.01772    0.00214
 24 Cu   -0.01932   -0.01477   -0.05798
 25 Cu   -0.00863    0.03123   -0.01144
 26 Cu    0.02179    0.05723    0.01085
 27 Cu    0.01500    0.03286   -0.04357
 28 Cu   -0.00012    0.01957    0.06424
 29 Cu    0.00203    0.01045    0.05080
 30 Cu   -0.05082   -0.00470    0.01185
 31 Cu   -0.01132    0.01430    0.10084
 32 Cu    0.00031   -0.04335    0.11194
 33 Cu    0.02946   -0.03690    0.10558
 34 Cu   -0.08521   -0.00235    0.05418
 35 Cu   -0.03336    0.00286    0.00423
 36 Cu   -0.03479   -0.00555    0.06551
 37 Cu   -0.08089   -0.04127    0.07777
 38 Cu    0.06431   -0.08855    0.17207
 39 Cu   -0.05805    0.00717    0.11047
 40 Cu   -0.02675    0.05814    0.01070
 41 Cu    0.07752   -0.05765    0.02838
 42 Cu    0.08842   -0.02238   -0.12380
 43 Cu   -0.01903   -0.09011    0.18833
 44 Cu   -0.02243    0.10543   -0.04961
 45 Cu    0.04915    0.00593   -0.03974
 46 Cu   -0.18399    0.36127    0.57821
 47 Cu    0.03226   -0.04330   -0.01936
 48 Cu   -0.11571   -0.01570   -0.09143
 49 Cu    0.10202   -0.04146    0.20151
 50 Cu    0.02077   -0.08983   -0.01725
 51 Cu   -0.18572   -0.11355   -0.08249
 52 Cu   -0.01073   -0.01160    0.14496
 53 Cu    0.11192   -0.02863   -0.05080
 54 Cu   -0.11745   -0.10898    0.05260
 55 Cu    0.02090    0.12759    0.08521
 56 Cu    0.01399    0.00396   -0.13350
 57 Cu    0.04721    0.05775   -0.12005
 58 Cu    0.08706   -0.00247    0.01741
 59 Cu   -0.04360    0.09634   -0.06678
 60 Cu    0.02542   -0.00286   -0.10930
 61 Cu   -0.00032   -0.01897    0.04269
 62 Cu    0.03006   -0.07035   -0.10458
 63 Cu   -0.10350   -0.01181    0.06850
 64 Cu   -0.06884   -0.04246   -0.08083
 65 Cu    0.00419   -0.02024   -0.06144
 66 Cu    0.04538   -0.02593   -0.10545
 67 Cu    0.04930   -0.00463   -0.08025
 68 Cu   -0.05044   -0.02988    0.07032
 69 Cu    0.00495    0.00666    0.00766
 70 Cu    0.01620   -0.01323    0.00060
 71 Cu    0.02279   -0.00965   -0.04514
 72 Cu   -0.03257   -0.02368   -0.00922
 73 Cu   -0.00921   -0.00310   -0.01606
 74 Cu    0.04345   -0.01514   -0.00612
 75 Cu    0.01058    0.00691   -0.01635
 76 Cu    0.02971    0.01834    0.01006
 77 Cu   -0.06852   -0.00879    0.07575
 78 Cu   -0.01205   -0.00428   -0.04033
 79 Cu    0.00125    0.02187    0.03489
 80 Cu    0.00566   -0.01041    0.08404
 81 Cu    0.02850    0.01586    0.06860
 82 Cu   -0.05947    0.02295    0.04325
 83 Cu   -0.06239    0.00496    0.02862
 84 Cu    0.02378   -0.00728    0.03140
 85 Cu   -0.07664    0.02701   -0.04673
 86 Cu   -0.03600   -0.05001    0.16515
 87 Cu   -0.10883    0.01489    0.00940
 88 Cu    0.00653    0.03067    0.02433
 89 Cu    0.02805   -0.16376   -0.02652
 90 Cu    0.07909    0.01761   -0.06640
 91 Cu    0.16443   -0.02816    0.09601
 92 Cu   -0.05459    0.13359    0.08334
 93 Cu   -0.13603    0.00893    0.02919
 94 Cu   -0.53835    0.25112    0.16861
 95 Cu    0.01045    0.11986   -0.10837
 96 Cl    0.50022    0.30961    0.36696
 97 Cl    0.01618   -0.04004   -0.51451
 98 Cl    0.21903   -0.16933   -0.14950
 99 Cl    0.09820   -0.18806    0.11907
100 Cl   -0.06447    0.10605    0.12239
101 Cl   -0.04645   -0.12545    0.16192
102 Cl   -0.68954   -0.38623   -0.24067
103 Cl    0.25081    0.33634   -0.24052
104 Cl    0.06184   -0.01256    0.12072
105 Cl    0.06680   -0.01991   -0.05200
106 Cl   -0.07044   -0.10522   -0.17941
107 Cl   -0.00188   -0.09313   -0.20750
108 Cl    0.06180    0.04005   -0.01858
109 Cl    0.20845    0.02946   -0.10433
110 Cl   -0.01474    0.01692   -0.02546
111 Cl    0.06099    0.02058    0.04691
112 Cl   -0.05316    0.11077    0.25555
113 Cl   -0.17241    0.01239   -0.15322
114 Cl   -0.04135   -0.00166   -0.01616
115 Cl    0.29005   -0.12595   -0.02766
116 Cl    0.30651   -0.00905    0.21199
117 Cl   -0.38361    0.05593   -0.09904
118 Cl    0.23066    0.07507    0.00062
119 Cl    0.04433   -0.05534   -0.00186

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |   Cl                            |  
 |    |                            |  
 |    |     Cl                Cl   |  
 |    |   Cl  Cu    Cl     Cl      |  
 | Cl |  Cl Cu     Cu       Cl    Cu  
 |    |       Cu        Cl   Cu    |  
 |    |Clu       Cl    Cu   Cu     |  
 |    | Cu       Cu   Cu   Cu   Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu   Cu  |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu          |  
 |    |     Cu   Cu   Cu  Cu    Cu |  
 |    |    Cu             Cu    Cu |  
 |    Cu   Cu       Cu    Cu       |  
 |   CCu      Cu    Cu       Cu    |  
 |    |       Cu       Cu    Cu    |  
 | Cu |  Cu   Cu       Cu   Cu     |  
 | Cu |  Cu Cu   Cu   Cu  Cu       |  
 |    | Cl Cu      Cl     Cu    Cu |  
 |    Cu      Cu    CCu   Cu Cl    |  
 |   CCu   Cu  Cu            Cu    |  
 |    |     Cl Cl    Cl            |  
 |    |               Cu  Cl       |  
 |    |                            |  
 |    |   Cl                 Cl    |  
 |    |            Cl              |  
 |    |                Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.309074   -0.250808    8.373087    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.467018    1.883542   10.525447    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.210514    2.108057   10.806934    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.359897    0.082827    9.933192    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.248459    0.006537   11.099524    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.546610    1.868276   11.805811    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.723904    1.775082   11.826726    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.667882    0.033508   11.378572    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.872112    0.023841   12.460303    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.095412    1.892075   13.114890    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.260425    1.860948   12.855878    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.960362    0.014620   12.282397    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.344171    0.017241   13.566757    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.582254    1.858003   14.037405    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.451605    1.859552   14.166675    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.244007    0.022576   13.486377    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.853470    0.008705   14.638408    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.820634    1.873522   15.217692    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.895470    1.855652   15.348939    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.649374   -0.003966   14.769243    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.045873    0.016350   15.844553    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.251007    1.842692   16.461926    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.453729    1.847054   16.338000    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.179110   -0.001274   15.824442    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.486827   -0.004102   17.089537    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.751945    1.828784   17.609680    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.608428    1.849771   17.535134    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.394363   -0.003387   16.927204    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.038912   -0.021667   18.087448    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.287486    1.833430   18.614602    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.064446    1.835353   18.791862    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.826965   -0.016414   18.168887    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.191411   -0.033479   19.184201    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.374872    1.834972   19.860325    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.629838    1.802050   19.879931    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.339969   -0.043147   19.408440    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.640546   -0.033661   20.557683    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.900188    1.817783   21.168799    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.766741    1.783090   20.862630    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.870605   -0.038845   20.321821    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.177371   -0.080980   21.674004    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.399313    1.748799   22.044939    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.244365    1.858764   22.223528    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.067877   -0.003570   21.492352    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.402950   -0.048714   22.567675    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.855952    1.728627   23.385558    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.872963    2.321506   25.373829    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.386642   -0.238084   22.959744    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.211417    3.508861    9.114634    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.547948    5.507618   10.467906    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.135769    5.344095   10.631651    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.046782    3.728395   10.046356    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.342905    3.730410   11.226386    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.528476    5.598660   11.782408    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.753405    5.693216   11.743203    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.330452    3.807937   11.398360    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.846875    3.771860   12.537296    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.076589    5.549924   13.043693    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.261837    5.582552   12.842817    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.100175    3.730673   12.236432    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.313069    3.729218   13.616695    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.582802    5.580524   14.023797    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.455693    5.602739   14.174180    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.234506    3.734669   13.478082    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.873178    3.720486   14.599774    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.816538    5.560595   15.221594    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.897807    5.569946   15.347467    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.653949    3.725599   14.813926    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.044248    3.711570   15.817128    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.250935    5.559228   16.468612    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.456678    5.548232   16.337129    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.171988    3.709560   15.839156    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.480194    3.699776   17.089335    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.751890    5.541140   17.621678    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.604905    5.532535   17.532766    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.397270    3.700803   16.923654    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.038667    3.675620   18.086820    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.292122    5.534571   18.610839    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.066528    5.531444   18.794736    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.827544    3.689468   18.157854    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.199924    3.675835   19.205447    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.396972    5.522773   19.869615    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.614902    5.504401   19.894179    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.330092    3.670607   19.386269    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.626419    3.684364   20.565007    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.908548    5.468766   21.197568    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.785010    5.506037   20.878793    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.890956    3.670075   20.307387    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.197869    3.648560   21.693782    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.342694    5.450790   22.103147    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.275245    5.497642   22.256411    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.032060    3.655320   21.520059    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.349974    3.560915   22.486869    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.995605    5.390554   23.335614    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.882357    5.727727   24.905154    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.414641    3.816280   23.119404    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.461792    5.017452   25.991260    ( 0.0000,  0.0000,  0.0000)
  97 Cl     6.102480    5.402505   25.041562    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.288811    4.140552   26.462564    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.221837    0.513812   26.632343    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.816387    1.629351   24.344668    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.364727    1.566863   25.871193    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.069134    5.302272   27.039506    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.378460    1.152492   26.495671    ( 0.0000,  0.0000,  0.0000)
 104 Cl     7.200661    3.821534    8.654832    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.195720    0.241595    6.862126    ( 0.0000,  0.0000,  0.0000)
 106 Cl     3.152142    1.751443    7.433476    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.234043    5.107020    7.496739    ( 0.0000,  0.0000,  0.0000)
 108 Cl     0.913659   -0.021161    9.134765    ( 0.0000,  0.0000,  0.0000)
 109 Cl     0.642998    3.680511    9.097557    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.700979    0.928298    5.720932    ( 0.0000,  0.0000,  0.0000)
 111 Cl     9.989456    4.279138    6.055726    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.467194   -0.303968   23.907551    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.525570    6.512382    9.256579    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.495515    3.535982   24.113702    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.559721   -0.452206   23.855815    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.294093    3.325864   23.808364    ( 0.0000,  0.0000,  0.0000)
 117 Cl     4.973471    2.115084    9.834362    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.761210    5.811552    9.169684    ( 0.0000,  0.0000,  0.0000)
 119 Cl     9.794727    1.710358    9.135338    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:28:11 -8142.833142  -2.15
iter:   2 02:32:49 -8149.257063  -1.84  -1.98
iter:   3 02:37:27 -8141.919978  -2.46  -1.94
iter:   4 02:42:06 -8142.047841  -2.82  -2.26
iter:   5 02:46:45 -8140.161799  -3.42  -2.17
iter:   6 02:51:25 -8139.448838  -3.63  -2.48
iter:   7 02:56:04 -8146.330320  -2.64  -2.61
iter:   8 03:00:42 -8139.535224  -3.65  -1.98
iter:   9 03:05:22 -8138.910258  -3.70  -2.25
iter:  10 03:10:01 -8138.971504  -3.91  -2.82
iter:  11 03:14:40 -8138.801366c -4.32  -2.71
iter:  12 03:19:20 -8138.868892c -4.32  -2.76
iter:  13 03:24:00 -8138.794993c -4.15  -2.60
iter:  14 03:28:40 -8138.766587c -4.54  -3.15
iter:  15 03:33:24 -8138.795886c -4.88  -2.93
iter:  16 03:38:08 -8138.777723c -5.04  -3.27
iter:  17 03:42:52 -8138.771759c -5.75  -3.22
iter:  18 03:47:35 -8138.767038c -5.84  -3.44
iter:  19 03:52:18 -8138.764643c -5.57  -3.60
iter:  20 03:57:01 -8138.760715c -6.19  -3.89
iter:  21 04:01:44 -8138.764614c -7.19  -3.67
iter:  22 04:06:28 -8138.763331c -6.05  -3.83
iter:  23 04:11:11 -8138.768268c -6.38  -3.79
iter:  24 04:15:53 -8138.761924c -6.63  -3.90
iter:  25 04:20:35 -8138.764124c -7.16  -4.31c
iter:  26 04:25:19 -8138.763579c -7.20  -4.20c
iter:  27 04:30:04 -8138.762751c -7.76c -4.31c

Converged after 27 iterations.

Dipole moment: (-20.794363, 18.934087, 1.215869) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +979.961972
Potential:     -1015.002740
External:        +0.000000
XC:            -8101.852309
Entropy (-ST):   -1.264357
Local:           -1.237495
--------------------------
Free energy:   -8139.394929
Extrapolated:  -8138.762751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.64019    1.32187
  0   611      0.77955    0.65205
  0   612      0.82349    0.47531
  0   613      0.86187    0.35036

  1   610      0.50609    1.76336
  1   611      0.53967    1.68384
  1   612      0.55351    1.64525
  1   613      0.59661    1.50171


Fermi level: 0.70693

No gap

Forces in eV/Ang:
  0 Cu    0.07842   -0.10799   -0.37469
  1 Cu   -0.03994   -0.00850    0.01013
  2 Cu   -0.05177   -0.01157   -0.12584
  3 Cu    0.07840   -0.07557    0.07304
  4 Cu    0.02406    0.00831    0.02771
  5 Cu    0.07960    0.00435   -0.05592
  6 Cu   -0.07393    0.02118   -0.01672
  7 Cu   -0.06705   -0.04830   -0.12193
  8 Cu   -0.01799    0.00978   -0.02942
  9 Cu    0.02380   -0.03345   -0.13246
 10 Cu    0.04317   -0.02006    0.01597
 11 Cu    0.00144   -0.03159   -0.03554
 12 Cu    0.00486   -0.01685   -0.01687
 13 Cu    0.00151    0.01184    0.02956
 14 Cu    0.02181    0.01500   -0.06911
 15 Cu   -0.03783   -0.02179   -0.03113
 16 Cu    0.00251   -0.00512   -0.02955
 17 Cu   -0.02473   -0.02955   -0.03197
 18 Cu    0.02650   -0.00057   -0.08442
 19 Cu    0.05504    0.00400    0.00400
 20 Cu   -0.01951   -0.01850    0.00355
 21 Cu    0.00458    0.00438    0.00641
 22 Cu   -0.01306    0.00981    0.00173
 23 Cu    0.00139   -0.00145   -0.00629
 24 Cu   -0.01589    0.00187   -0.03851
 25 Cu   -0.00383    0.00936   -0.02625
 26 Cu    0.01554    0.00153    0.02660
 27 Cu   -0.00322    0.01412   -0.00279
 28 Cu   -0.02021    0.00299    0.04397
 29 Cu   -0.01690   -0.00194    0.03700
 30 Cu   -0.02062   -0.00355    0.02510
 31 Cu   -0.00575    0.01103    0.05695
 32 Cu   -0.00189   -0.01710    0.06935
 33 Cu    0.03770   -0.02589    0.06509
 34 Cu   -0.04509    0.01247    0.01096
 35 Cu   -0.02254    0.00889   -0.00602
 36 Cu   -0.03210   -0.01087    0.03746
 37 Cu   -0.03938   -0.01544    0.07212
 38 Cu    0.03695   -0.02786    0.10842
 39 Cu   -0.02824   -0.02538    0.04774
 40 Cu   -0.01171    0.02227    0.01097
 41 Cu    0.02847    0.07620    0.10848
 42 Cu    0.03709   -0.02681   -0.03896
 43 Cu   -0.03854   -0.06983    0.14412
 44 Cu    0.00021   -0.01767    0.01614
 45 Cu    0.01099    0.02318    0.01385
 46 Cu    0.08345   -0.11948    0.28287
 47 Cu    0.05185    0.01902    0.03188
 48 Cu   -0.12757   -0.00182   -0.12143
 49 Cu    0.00784    0.01207    0.07246
 50 Cu   -0.00488    0.02345   -0.05842
 51 Cu    0.04583    0.00362   -0.04160
 52 Cu   -0.00170   -0.01681   -0.00477
 53 Cu    0.05900   -0.02414   -0.06979
 54 Cu   -0.04526   -0.05902    0.05850
 55 Cu    0.03079   -0.06665   -0.05350
 56 Cu    0.00964   -0.00427   -0.08688
 57 Cu    0.04563    0.04273   -0.03826
 58 Cu    0.04122    0.00490    0.02249
 59 Cu   -0.03259    0.02899   -0.00749
 60 Cu    0.00665   -0.00785   -0.03963
 61 Cu    0.00392   -0.01035    0.04011
 62 Cu    0.00993   -0.03965   -0.05911
 63 Cu   -0.06642   -0.01442    0.03646
 64 Cu   -0.03558   -0.02565   -0.03592
 65 Cu   -0.00065   -0.00936   -0.02513
 66 Cu    0.03659   -0.01298   -0.06930
 67 Cu    0.03012   -0.01253   -0.07725
 68 Cu   -0.03191   -0.01906    0.04405
 69 Cu    0.01102   -0.00394   -0.00301
 70 Cu   -0.01274   -0.01329    0.01877
 71 Cu    0.01356   -0.00942   -0.04737
 72 Cu   -0.00901   -0.01710   -0.02848
 73 Cu   -0.00378    0.00169   -0.01998
 74 Cu    0.02394    0.00281    0.00830
 75 Cu    0.00724   -0.00338   -0.00794
 76 Cu   -0.00106    0.01669    0.01385
 77 Cu   -0.04245    0.01332    0.04154
 78 Cu   -0.00362   -0.00229   -0.01391
 79 Cu   -0.00479    0.00224    0.04680
 80 Cu   -0.00680   -0.02406    0.06057
 81 Cu    0.01595   -0.00340    0.04695
 82 Cu   -0.04822    0.01702    0.00542
 83 Cu   -0.02949   -0.00404    0.03118
 84 Cu    0.00563   -0.00020    0.01036
 85 Cu   -0.03545    0.02603   -0.06172
 86 Cu   -0.01773   -0.00589    0.10350
 87 Cu   -0.06478   -0.01444    0.02490
 88 Cu   -0.01234    0.00524    0.01816
 89 Cu    0.00487   -0.07116    0.02444
 90 Cu    0.06147    0.01032   -0.04464
 91 Cu    0.05498   -0.02784    0.05788
 92 Cu    0.12826    0.01932    0.15394
 93 Cu   -0.15681    0.08735   -0.01285
 94 Cu   -0.21431    0.29988    0.11943
 95 Cu    0.03787    0.06811   -0.08702
 96 Cl   -1.35074   -0.07799   -0.75104
 97 Cl   -0.35224   -0.00349   -0.51138
 98 Cl    0.03405    0.22790    0.23697
 99 Cl    0.07354   -0.14032    0.09485
100 Cl   -0.18736    0.09593    0.06544
101 Cl    0.03534   -0.06171    0.15946
102 Cl    1.18191    0.05138    0.95121
103 Cl    0.18154    0.15360   -0.14416
104 Cl   -0.04442   -0.02454    0.02932
105 Cl   -0.02218   -0.06055    0.01628
106 Cl   -0.08300    0.04467   -0.30412
107 Cl    0.00551    0.00361   -0.16647
108 Cl    0.09758   -0.00056    0.06417
109 Cl    0.14743    0.01595    0.03055
110 Cl    0.06835    0.05356   -0.08861
111 Cl    0.05757    0.01957    0.04306
112 Cl    0.03305    0.09851    0.23199
113 Cl   -0.11812    0.02973   -0.03962
114 Cl    0.02565   -0.00394   -0.01138
115 Cl    0.28151   -0.14432   -0.00725
116 Cl    0.16095   -0.03932    0.01041
117 Cl   -0.25730    0.12015    0.07697
118 Cl    0.15652   -0.01015    0.05740
119 Cl    0.07595   -0.02196   -0.02145

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    Cl                           |  
 |    |                            |  
 |    |     Cl                Cl   |  
 |    |   Cl  Cu    Cl     Cl      |  
 |  Cl|  Cl Cu     Cu       Cl    Cu  
 |    |       Cu        Cl   Cu    |  
 |    |Clu      Clu    Cu   Cu     |  
 |    | Cu       Cu   Cu   Cu   Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu          |  
 |    |     Cu   Cu    Cu Cu    Cu |  
 |    |    Cu             Cu    Cu |  
 |    Cu   Cu       Cu    Cu Cu    |  
 |   CCu      Cu    Cu       Cu    |  
 |    |       Cu       Cu    Cu    |  
 | Cu |  Cu   Cu       Cu   Cu     |  
 | Cu |  Cu Cu   Cu   Cu  Cu       |  
 |    | Cl Cu      Cl     Cu    Cu |  
 |    Cu      Cu    Cu    Cu Cl    |  
 |   CCu   Cu  Cu            Cu    |  
 |    |     Cl Cl    Cl            |  
 |    |               Cu  Cl       |  
 |    |                            |  
 |    |   Cl                 Cl    |  
 |    |            Cl              |  
 |    |                Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.326688   -0.243014    8.286442    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.465614    1.879434   10.534530    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.229519    2.112749   10.779050    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.377697    0.072976    9.952081    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.247564    0.009848   11.115103    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.564379    1.872821   11.786873    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.685305    1.772999   11.832015    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.654412    0.017915   11.373165    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.856944    0.029220   12.456302    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.101758    1.877601   13.083332    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.275621    1.857131   12.861554    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.964990    0.010959   12.266429    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.347258    0.015176   13.556515    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.584882    1.862268   14.040936    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.460932    1.863480   14.145158    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.234637    0.015382   13.478947    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.851535    0.006652   14.630063    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.813724    1.864607   15.203935    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.904354    1.856069   15.320941    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.666524   -0.000246   14.774578    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.038637    0.010619   15.844159    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.251188    1.842561   16.462945    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.451502    1.850101   16.338795    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.177170   -0.003755   15.824111    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.482724   -0.005869   17.078123    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.750431    1.833820   17.605607    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.612822    1.857475   17.539164    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.396030    0.002329   16.921180    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.036924   -0.018793   18.100221    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.286103    1.834621   18.624920    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.055724    1.834385   18.795877    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.824910   -0.013449   18.187760    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.191269   -0.040870   19.205750    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.382441    1.827573   19.880618    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614187    1.802956   19.888155    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.333364   -0.041902   19.408412    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.632819   -0.035455   20.569987    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.885664    1.810828   21.186106    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.778838    1.768680   20.895929    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.860186   -0.040377   20.341065    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.172697   -0.071130   21.676487    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.412326    1.748628   22.059276    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.259659    1.853192   22.203382    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.061601   -0.022283   21.531284    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.400010   -0.036522   22.562702    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.863513    1.731673   23.381665    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.856820    2.357534   25.477775    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.395962   -0.241943   22.960301    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.183688    3.506610    9.090708    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.562182    5.503325   10.501582    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.138034    5.334526   10.623671    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.026740    3.713759   10.031406    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.341322    3.727237   11.245057    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.549010    5.592524   11.768888    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.733482    5.673068   11.755858    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.336216    3.818274   11.404386    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.849663    3.771967   12.511190    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.087275    5.561719   13.024111    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.277354    5.582703   12.847312    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.091238    3.746222   12.226885    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.317073    3.728073   13.598397    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.583143    5.577010   14.033349    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.460631    5.589582   14.154603    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.214359    3.731702   13.490685    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.860618    3.712376   14.585597    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.817026    5.557010   15.211030    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.907370    5.565255   15.326781    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.663397    3.723766   14.795790    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.034475    3.705766   15.830712    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.252664    5.559723   16.469330    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.457574    5.545189   16.339041    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.176320    3.707367   15.828574    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.475014    3.694982   17.085337    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.750306    5.540896   17.617609    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.612977    5.530809   17.532768    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.399375    3.701386   16.920720    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.042485    3.679671   18.089500    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.278933    5.534711   18.624895    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.064584    5.530656   18.788053    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.827242    3.692574   18.167028    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.200006    3.672111   19.222454    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.402292    5.524535   19.883255    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.602345    5.509092   19.900417    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.318977    3.670867   19.393090    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.630108    3.683382   20.570163    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.894970    5.474873   21.185373    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.778526    5.498861   20.910699    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.870266    3.670631   20.311060    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.197526    3.653121   21.698767    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.346873    5.422226   22.102031    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.291687    5.500975   22.243287    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.059134    3.648885   21.538383    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.355289    3.580436   22.512900    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.962339    5.400261   23.338213    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.790366    5.790153   24.939073    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.419718    3.838752   23.096602    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.395956    5.050709   25.966380    ( 0.0000,  0.0000,  0.0000)
  97 Cl     6.070227    5.396878   24.923716    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.321049    4.140447   26.465963    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.241981    0.475287   26.657320    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.789585    1.652716   24.367214    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.362045    1.544277   25.908137    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.093497    5.256302   27.100600    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.429294    1.211887   26.449847    ( 0.0000,  0.0000,  0.0000)
 104 Cl     7.204487    3.817479    8.673630    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.202374    0.233055    6.856851    ( 0.0000,  0.0000,  0.0000)
 106 Cl     3.134741    1.741913    7.380102    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.234334    5.095080    7.453095    ( 0.0000,  0.0000,  0.0000)
 108 Cl     0.931344   -0.015930    9.138578    ( 0.0000,  0.0000,  0.0000)
 109 Cl     0.684909    3.685959    9.086766    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.705706    0.935762    5.708920    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.003129    4.283765    6.066124    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.463402   -0.279727   23.963934    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.491278    6.516921    9.232485    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.492560    3.535377   24.110458    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.625495   -0.482923   23.851457    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.350269    3.320831   23.837365    ( 0.0000,  0.0000,  0.0000)
 117 Cl     4.897711    2.134197    9.828802    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.806940    5.820471    9.175369    ( 0.0000,  0.0000,  0.0000)
 119 Cl     9.807994    1.700910    9.132998    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:37:47 -8144.188269  -1.75
iter:   2 04:42:32 -8157.156966  -1.81  -1.92
iter:   3 04:47:17 -8147.288714  -2.04  -1.82
iter:   4 04:52:02 -8141.821853  -2.66  -1.93
iter:   5 04:56:47 -8141.397808  -3.16  -2.29
iter:   6 05:01:32 -8140.200431  -3.36  -2.28
iter:   7 05:06:18 -8141.420645  -2.91  -2.48
iter:   8 05:11:04 -8139.693624  -3.46  -2.05
iter:   9 05:15:52 -8139.376519  -3.75  -2.60
iter:  10 05:20:41 -8139.305737c -4.29  -2.70
iter:  11 05:25:30 -8139.457407c -3.87  -2.78
iter:  12 05:30:15 -8139.395175c -4.96  -2.40
iter:  13 05:34:59 -8139.250842c -4.85  -2.42
iter:  14 05:39:44 -8139.153707c -4.43  -2.58
iter:  15 05:44:28 -8139.130654c -4.31  -2.78
iter:  16 05:49:13 -8139.127214c -4.93  -2.90
iter:  17 05:53:57 -8139.119395c -5.16  -3.18
iter:  18 05:58:42 -8139.141239c -5.00  -3.16
iter:  19 06:03:27 -8139.161754c -5.11  -3.31
iter:  20 06:08:12 -8139.135437c -5.58  -3.36
iter:  21 06:12:57 -8139.131195c -5.91  -3.51
iter:  22 06:17:40 -8139.130932c -6.41  -3.78
iter:  23 06:22:24 -8139.135649c -6.30  -3.91
iter:  24 06:27:07 -8139.132720c -6.09  -3.90
iter:  25 06:31:48 -8139.127707c -6.12  -3.79
iter:  26 06:36:28 -8139.130207c -6.74  -3.89
iter:  27 06:41:07 -8139.130685c -7.80c -4.28c

Converged after 27 iterations.

Dipole moment: (-18.345615, 18.442477, 1.237230) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +974.452711
Potential:     -1011.154383
External:        +0.000000
XC:            -8100.512140
Entropy (-ST):   -1.277962
Local:           -1.277891
--------------------------
Free energy:   -8139.769666
Extrapolated:  -8139.130685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.63319    1.34823
  0   611      0.77853    0.65190
  0   612      0.81835    0.49025
  0   613      0.86808    0.32986

  1   610      0.52119    1.72751
  1   611      0.53840    1.68441
  1   612      0.55937    1.62460
  1   613      0.60141    1.47949


Fermi level: 0.70587

No gap

Forces in eV/Ang:
  0 Cu    0.07291   -0.26990   -0.36792
  1 Cu   -0.12137    0.00993   -0.04978
  2 Cu   -0.27322   -0.10791   -0.10299
  3 Cu    0.09644   -0.10594    0.03438
  4 Cu    0.09165   -0.00903   -0.06283
  5 Cu    0.04084   -0.02924    0.01212
  6 Cu    0.14820    0.06916   -0.04743
  7 Cu   -0.07150    0.00590   -0.29093
  8 Cu    0.08169   -0.02359   -0.06471
  9 Cu    0.00399    0.03496   -0.08250
 10 Cu   -0.02786   -0.02226   -0.00781
 11 Cu   -0.03551   -0.05733    0.07507
 12 Cu   -0.01173   -0.01910    0.03316
 13 Cu   -0.01701   -0.01627    0.04683
 14 Cu   -0.03710   -0.00070    0.00638
 15 Cu   -0.02142    0.00221   -0.01233
 16 Cu    0.02347    0.00321    0.00623
 17 Cu   -0.00837   -0.00399    0.04703
 18 Cu    0.00503   -0.00810    0.01523
 19 Cu   -0.00533   -0.01725   -0.05547
 20 Cu    0.01996    0.00291    0.01017
 21 Cu    0.01337    0.01679    0.01073
 22 Cu   -0.02301   -0.00390    0.00277
 23 Cu    0.01842    0.01860   -0.01236
 24 Cu    0.00024    0.02460   -0.00014
 25 Cu   -0.00036   -0.02175   -0.03478
 26 Cu   -0.00208   -0.07928    0.04457
 27 Cu   -0.02916   -0.01721    0.05129
 28 Cu   -0.04068   -0.01886   -0.00361
 29 Cu   -0.04255   -0.02225    0.01323
 30 Cu    0.02522   -0.00205    0.03843
 31 Cu   -0.00249    0.00109   -0.01982
 32 Cu   -0.01099    0.02693    0.01245
 33 Cu    0.04831   -0.01416   -0.00943
 34 Cu    0.01357    0.02570   -0.04368
 35 Cu   -0.00635    0.02112   -0.02101
 36 Cu   -0.02562   -0.01544   -0.01416
 37 Cu    0.03328    0.02482    0.05023
 38 Cu   -0.01379    0.08253    0.00550
 39 Cu    0.03054   -0.04529   -0.02054
 40 Cu    0.00015   -0.03185    0.00986
 41 Cu   -0.03571    0.16919    0.16793
 42 Cu   -0.03963   -0.02987    0.10539
 43 Cu   -0.05903   -0.02092    0.06414
 44 Cu    0.04956   -0.16956    0.13298
 45 Cu   -0.02415    0.01791    0.12763
 46 Cu    0.36258   -0.89959   -0.10176
 47 Cu    0.07678    0.09746    0.06796
 48 Cu   -0.15711    0.01868   -0.20255
 49 Cu   -0.13952    0.09131   -0.12531
 50 Cu   -0.03793    0.15670   -0.08999
 51 Cu    0.36954    0.13361    0.02241
 52 Cu    0.01259   -0.01780   -0.13564
 53 Cu   -0.02867   -0.01556   -0.06276
 54 Cu    0.10935    0.01096    0.07546
 55 Cu    0.05345   -0.21758   -0.17385
 56 Cu    0.00039   -0.02675   -0.02685
 57 Cu    0.02582   -0.01090    0.05890
 58 Cu   -0.05117    0.00315    0.03058
 59 Cu   -0.01702   -0.09856    0.11479
 60 Cu   -0.01029   -0.01332    0.05099
 61 Cu    0.00688   -0.00021    0.03688
 62 Cu   -0.01784    0.01741    0.01567
 63 Cu    0.01415   -0.01392   -0.03134
 64 Cu    0.01506    0.00775    0.04291
 65 Cu   -0.01067    0.01068    0.03402
 66 Cu    0.01956    0.00791    0.00065
 67 Cu   -0.00124   -0.02692   -0.06024
 68 Cu    0.00305    0.00048   -0.00386
 69 Cu    0.01732   -0.02480   -0.01614
 70 Cu   -0.05314   -0.00813    0.03631
 71 Cu   -0.00940   -0.00254   -0.02663
 72 Cu    0.03050   -0.00179   -0.04757
 73 Cu    0.00680    0.00497   -0.02174
 74 Cu   -0.01509    0.02327    0.03383
 75 Cu   -0.00723   -0.01872    0.01160
 76 Cu   -0.04665    0.00792    0.01728
 77 Cu   -0.00058    0.02987   -0.00863
 78 Cu    0.00666    0.00041    0.02005
 79 Cu   -0.01358   -0.02890    0.05727
 80 Cu   -0.02632   -0.03179    0.01090
 81 Cu   -0.00065   -0.02884    0.00067
 82 Cu   -0.02232   -0.00259   -0.04977
 83 Cu    0.02466   -0.01704    0.02068
 84 Cu   -0.02406    0.00187   -0.02309
 85 Cu    0.03188    0.03343   -0.07947
 86 Cu    0.01933    0.04319   -0.00144
 87 Cu    0.00937   -0.04554    0.04321
 88 Cu   -0.03187   -0.02771    0.00083
 89 Cu   -0.01489    0.09240    0.08811
 90 Cu    0.02516    0.00486   -0.00957
 91 Cu   -0.08902   -0.02835    0.00377
 92 Cu    0.25535   -0.10489    0.22093
 93 Cu   -0.11552    0.13685    0.08778
 94 Cu    0.04110    0.31303    0.11415
 95 Cu    0.06667   -0.05450   -0.10404
 96 Cl    0.22870    0.15142    0.22542
 97 Cl   -0.64693    0.05234   -0.42394
 98 Cl   -0.13174    0.93365    0.75056
 99 Cl    0.09723   -0.02204    0.03440
100 Cl   -0.26185    0.08102   -0.05350
101 Cl    0.29530    0.01143    0.08854
102 Cl   -0.32214   -0.13514   -0.09625
103 Cl   -0.08131   -0.06486   -0.06044
104 Cl   -0.22237   -0.04171   -0.11439
105 Cl    0.05965   -0.02225   -0.03292
106 Cl   -0.08191    0.18995   -0.39407
107 Cl    0.01487    0.03692   -0.16209
108 Cl    0.17384   -0.04746    0.15326
109 Cl    0.03211    0.00716    0.16021
110 Cl   -0.01975    0.01412   -0.01751
111 Cl    0.05663    0.01767    0.05135
112 Cl    0.05769    0.13714    0.13117
113 Cl   -0.04264    0.04656    0.08365
114 Cl   -0.00862   -0.03629   -0.00438
115 Cl    0.18688   -0.09965   -0.04443
116 Cl    0.03869   -0.06184   -0.21660
117 Cl   -0.10357    0.13769    0.17581
118 Cl    0.04360   -0.12637    0.10281
119 Cl    0.10243    0.02408   -0.04367

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |   Cl                            |  
 |    |                            |  
 |    |     ClCu              Cl   |  
 |    |    Cl      Cl      Cl      |  
 |  Cl|  Cl Cu     Cu       Cl    Cu  
 |    |       Cu        Cl   Cu    |  
 |    |Clu      Clu    Cu   Cu     |  
 |    | Cu       Cu   Cu   Cu   Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu          |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu             Cu    Cu |  
 |    Cu   Cu       Cu    Cu Cu    |  
 |   CCu      Cu    Cu       Cu    |  
 |    |       Cu       Cu    Cu    |  
 | Cu |  Cu   Cu  Cu   Cu   Cu     |  
 | Cu |  Cu Cu   Cu   Cu  Cu       |  
 |    | Cl Cu      Cl     Cu    Cu |  
 |    Cu      Cu    Cu    Cu Cl    |  
 |   CCu      CCu            Cu    |  
 |    |    Cu        Cl            |  
 |    |     Cl        Cu   Cl      |  
 |    |                            |  
 |    |   Cl                 Cl    |  
 |    |            Cl              |  
 |    |                Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.353631   -0.259861    8.152774    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.452127    1.875762   10.539929    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.224605    2.107356   10.737702    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.407278    0.051718    9.976649    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.255548    0.012679   11.126514    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.588187    1.875087   11.766755    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.656354    1.777321   11.833626    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.632304    0.000967   11.338856    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.847800    0.032962   12.445417    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.109247    1.864717   13.039881    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.289926    1.850678   12.867167    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.966757    0.001268   12.255948    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.349603    0.011056   13.548154    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.586200    1.865418   14.049427    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.467732    1.867785   14.121629    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.222027    0.007501   13.469446    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.851632    0.004651   14.621369    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.805138    1.854191   15.193111    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.914890    1.855737   15.290949    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.685254    0.002290   14.775081    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.032497    0.004479   15.844686    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.252702    1.844063   16.465143    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.446729    1.853125   16.339988    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.176760   -0.004736   15.822552    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.478182   -0.005448   17.065310    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.748676    1.837355   17.597665    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.617524    1.858356   17.548056    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.395042    0.007053   16.919416    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.030729   -0.017400   18.114159    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.280374    1.833765   18.637815    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.048394    1.833094   18.804145    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.822330   -0.010029   18.206994    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.190001   -0.046516   19.231248    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.395700    1.817835   19.902458    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.597908    1.806464   19.893155    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.325308   -0.038410   19.406315    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.621617   -0.038976   20.582395    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.872644    1.805453   21.210458    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.791048    1.760673   20.933898    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.851530   -0.046427   20.360810    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.167404   -0.063184   21.680243    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.423495    1.764595   22.091652    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.272968    1.844002   22.191159    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.048773   -0.045310   21.581330    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.401647   -0.039338   22.570269    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.869742    1.736723   23.389988    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.873779    2.309317   25.584967    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.413979   -0.236766   22.967431    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.136986    3.505915    9.043707    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.564446    5.507471   10.527124    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.136875    5.339009   10.605977    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.040435    3.710230   10.016802    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.340782    3.721947   11.253139    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.569254    5.584100   11.747664    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.722031    5.651456   11.777554    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.347993    3.809129   11.394457    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.852825    3.769409   12.479135    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.101760    5.573777   13.007760    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.289673    5.583127   12.855377    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.079505    3.753900   12.227584    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.320616    3.725484   13.582765    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.584187    5.573023   14.047724    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.464442    5.576541   14.134149    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.193196    3.727016   13.501693    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.847972    3.704051   14.573918    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.816515    5.554043   15.202512    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.920035    5.560762   15.303642    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.673893    3.719043   14.769518    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.023811    3.699297   15.845577    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.256301    5.557819   16.468564    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.453368    5.540988   16.344719    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.180228    3.704678   15.814156    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.472206    3.689437   17.076204    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.749204    5.541093   17.610910    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.620531    5.531129   17.536116    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.400989    3.700201   16.918592    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.042194    3.684979   18.094205    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.264051    5.537733   18.639864    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.063042    5.529808   18.782482    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.825567    3.693219   18.182948    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.197506    3.664852   19.242594    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.408222    5.523695   19.898604    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.586062    5.514067   19.902546    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.308920    3.669486   19.402735    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.631880    3.682424   20.573684    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.882854    5.485072   21.163858    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.773176    5.494959   20.946396    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.847947    3.666834   20.319420    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.194046    3.655549   21.704420    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.350176    5.399289   22.109385    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.312615    5.505227   22.227592    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.080927    3.638851   21.559383    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.385727    3.592290   22.563742    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.913875    5.424337   23.350501    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.689888    5.890905   24.988767    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.431932    3.858472   23.060497    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.363840    5.106640   25.972415    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.971461    5.395701   24.749808    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.344859    4.232655   26.543318    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.274478    0.429987   26.688697    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.734166    1.686973   24.387166    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.388688    1.519891   25.958108    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.069962    5.187527   27.147201    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.477774    1.272577   26.392077    ( 0.0000,  0.0000,  0.0000)
 104 Cl     7.186836    3.808819    8.683497    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.216688    0.221703    6.847001    ( 0.0000,  0.0000,  0.0000)
 106 Cl     3.107197    1.749521    7.281728    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.236116    5.084779    7.387796    ( 0.0000,  0.0000,  0.0000)
 108 Cl     0.968439   -0.014650    9.157785    ( 0.0000,  0.0000,  0.0000)
 109 Cl     0.735112    3.692842    9.090060    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.708132    0.945125    5.694425    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.024100    4.290707    6.082934    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.464344   -0.238713   24.039976    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.448479    6.526566    9.213395    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.487786    3.530999   24.106377    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.717507   -0.526960   23.841880    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.417702    3.309188   23.849024    ( 0.0000,  0.0000,  0.0000)
 117 Cl     4.802134    2.168891    9.839102    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.862669    5.818128    9.191700    ( 0.0000,  0.0000,  0.0000)
 119 Cl     9.832901    1.692631    9.126102    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:48:42 -8148.094130  -1.57
iter:   2 06:53:21 -8154.483939  -1.59  -1.84
iter:   3 06:58:01 -8143.644674  -2.44  -1.87
iter:   4 07:02:40 -8143.066621  -2.89  -2.25
iter:   5 07:07:21 -8141.907561  -3.18  -2.20
iter:   6 07:12:04 -8140.557291  -2.70  -2.38
iter:   7 07:16:46 -8139.797969  -3.77  -2.20
iter:   8 07:21:28 -8139.708929  -3.93  -2.60
iter:   9 07:26:09 -8139.786292c -3.94  -2.77
iter:  10 07:30:52 -8139.642863c -4.52  -2.44
iter:  11 07:35:36 -8139.596480c -3.95  -2.62
iter:  12 07:40:17 -8139.623472c -4.25  -2.84
iter:  13 07:44:58 -8139.599709c -4.66  -2.99
iter:  14 07:49:38 -8139.571797c -4.86  -2.94
iter:  15 07:54:20 -8139.576959c -4.98  -3.12
iter:  16 07:59:02 -8139.624625c -5.05  -3.29
iter:  17 08:03:44 -8139.590083c -5.38  -3.14
iter:  18 08:08:24 -8139.579710c -5.25  -3.36
iter:  19 08:13:05 -8139.580688c -6.14  -3.64
iter:  20 08:17:46 -8139.578313c -6.11  -3.85
iter:  21 08:22:28 -8139.578038c -6.68  -3.86
iter:  22 08:27:09 -8139.580688c -6.29  -3.85
iter:  23 08:31:50 -8139.582371c -6.58  -4.01c
iter:  24 08:36:32 -8139.577991c -6.74  -4.12c
iter:  25 08:41:13 -8139.578819c -7.01  -4.18c
iter:  26 08:45:54 -8139.580828c -7.58c -4.48c

Converged after 26 iterations.

Dipole moment: (-16.864484, 19.400978, 1.290151) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +973.611907
Potential:     -1010.779155
External:        +0.000000
XC:            -8100.522396
Entropy (-ST):   -1.282503
Local:           -1.249933
--------------------------
Free energy:   -8140.222080
Extrapolated:  -8139.580828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.63948    1.37592
  0   611      0.79201    0.64833
  0   612      0.82724    0.50438
  0   613      0.89093    0.30274

  1   610      0.54549    1.69896
  1   611      0.55500    1.67383
  1   612      0.58087    1.59692
  1   613      0.62312    1.44391


Fermi level: 0.71854

No gap

Forces in eV/Ang:
  0 Cu    0.04939    0.07107   -0.41972
  1 Cu   -0.13299    0.01804   -0.02898
  2 Cu   -0.20706   -0.13848   -0.10540
  3 Cu    0.13670   -0.01823   -0.02636
  4 Cu    0.10931   -0.02611   -0.09327
  5 Cu   -0.06517   -0.04697    0.04266
  6 Cu    0.22143    0.03479    0.05183
  7 Cu   -0.02442    0.05997   -0.20801
  8 Cu    0.08149   -0.04586   -0.09944
  9 Cu   -0.02791    0.04578    0.00771
 10 Cu   -0.09416   -0.01390   -0.02827
 11 Cu   -0.01999   -0.03259    0.16152
 12 Cu    0.00336    0.00994    0.02198
 13 Cu   -0.01384   -0.05374    0.01599
 14 Cu   -0.08856   -0.02891    0.07507
 15 Cu    0.01330    0.01948    0.01065
 16 Cu    0.01555    0.00601    0.06286
 17 Cu    0.00627    0.01882    0.10672
 18 Cu    0.00259   -0.01573    0.08744
 19 Cu   -0.06299   -0.01411   -0.10518
 20 Cu    0.04921    0.02329    0.00651
 21 Cu    0.01560    0.01618    0.00654
 22 Cu   -0.02864   -0.02208    0.01770
 23 Cu    0.01762    0.02253    0.00032
 24 Cu    0.03423    0.03279    0.03302
 25 Cu   -0.00326   -0.03127   -0.02402
 26 Cu   -0.02911   -0.11784    0.04092
 27 Cu   -0.04133   -0.04300    0.07513
 28 Cu   -0.03906   -0.02625   -0.06668
 29 Cu   -0.04924   -0.03657   -0.00673
 30 Cu    0.05871   -0.00095    0.02664
 31 Cu   -0.00731   -0.01810   -0.09383
 32 Cu   -0.02082    0.05746   -0.01113
 33 Cu    0.03403   -0.01612   -0.06416
 34 Cu    0.04506    0.01312   -0.03576
 35 Cu    0.00235    0.03426   -0.02647
 36 Cu    0.00234    0.00349   -0.05755
 37 Cu    0.09497    0.04889    0.00853
 38 Cu   -0.04979    0.13734   -0.04703
 39 Cu    0.07942    0.00962   -0.02278
 40 Cu    0.01202   -0.04631   -0.03616
 41 Cu   -0.07838    0.03330    0.05379
 42 Cu   -0.10034   -0.02152    0.17904
 43 Cu   -0.03089    0.06488   -0.05123
 44 Cu    0.05989   -0.19512    0.19701
 45 Cu   -0.01770   -0.01325    0.15033
 46 Cu    0.01594    0.06088    0.36109
 47 Cu    0.06936    0.15528   -0.01896
 48 Cu   -0.14307    0.00959   -0.29734
 49 Cu   -0.19216    0.10603   -0.18585
 50 Cu   -0.04046    0.14629   -0.08235
 51 Cu    0.34609    0.12922   -0.01928
 52 Cu    0.04243   -0.00549   -0.10313
 53 Cu   -0.09748    0.00378    0.00714
 54 Cu    0.22059    0.03644    0.06586
 55 Cu    0.08916   -0.11434   -0.11184
 56 Cu   -0.00999   -0.05465   -0.02675
 57 Cu   -0.02130   -0.08048    0.04852
 58 Cu   -0.13987   -0.02317    0.01912
 59 Cu   -0.01776   -0.16951    0.19649
 60 Cu    0.00845   -0.01116    0.06568
 61 Cu   -0.00003    0.00091    0.02066
 62 Cu   -0.03188    0.06465    0.07233
 63 Cu    0.10405   -0.00546   -0.10538
 64 Cu    0.04326    0.03805    0.11684
 65 Cu   -0.02556    0.02554    0.08313
 66 Cu    0.00060    0.02453    0.07873
 67 Cu   -0.02799   -0.03810   -0.02309
 68 Cu    0.03991    0.01678   -0.04477
 69 Cu    0.01392   -0.04234   -0.02045
 70 Cu   -0.06629    0.00710    0.03415
 71 Cu   -0.03423    0.00975    0.03725
 72 Cu    0.05867    0.01620   -0.04196
 73 Cu    0.01527   -0.00270   -0.02168
 74 Cu   -0.05806    0.02178    0.05546
 75 Cu   -0.03915   -0.02792    0.04099
 76 Cu   -0.07132   -0.01369    0.00778
 77 Cu    0.02617    0.00964   -0.03560
 78 Cu    0.01367    0.00532    0.02517
 79 Cu   -0.01382   -0.05143    0.03691
 80 Cu   -0.03574   -0.00877   -0.04381
 81 Cu   -0.00644   -0.03422   -0.04273
 82 Cu    0.01275   -0.03752   -0.06888
 83 Cu    0.06474   -0.02451   -0.01104
 84 Cu   -0.03822   -0.01745   -0.04347
 85 Cu    0.07706    0.04219   -0.08144
 86 Cu    0.04639    0.01977   -0.06597
 87 Cu    0.06885   -0.03177    0.05858
 88 Cu   -0.01753   -0.03208   -0.06163
 89 Cu   -0.01536    0.22060    0.05816
 90 Cu   -0.02920   -0.01359   -0.00168
 91 Cu   -0.11898   -0.00814   -0.00432
 92 Cu    0.07288   -0.08609    0.20654
 93 Cu   -0.01250    0.06272    0.08773
 94 Cu    0.26963    0.05763    0.38962
 95 Cu    0.03132   -0.31331   -0.29989
 96 Cl    0.40822    0.10832    0.37771
 97 Cl   -0.39970    0.17877   -0.13903
 98 Cl    0.14371   -0.00732    0.31048
 99 Cl    0.10148    0.01039    0.13749
100 Cl   -0.10127    0.05229   -0.19234
101 Cl    0.36120    0.14384    0.03247
102 Cl   -0.43809   -0.06429   -0.26143
103 Cl   -0.26219   -0.27754    0.14023
104 Cl   -0.17395   -0.07276   -0.05670
105 Cl    0.07704   -0.01077   -0.03999
106 Cl   -0.02091    0.00709   -0.26167
107 Cl    0.02965   -0.07634   -0.25845
108 Cl    0.23170   -0.04160    0.11013
109 Cl   -0.11870    0.01303    0.10983
110 Cl   -0.04299    0.00070    0.00808
111 Cl    0.05119    0.01559    0.05750
112 Cl    0.01856    0.11902    0.12974
113 Cl   -0.01589    0.04853    0.05055
114 Cl   -0.05707   -0.02653    0.07240
115 Cl   -0.21389    0.16169   -0.21805
116 Cl    0.08024   -0.00285   -0.13874
117 Cl   -0.03571    0.03660   -0.03566
118 Cl   -0.04778   -0.17089    0.05013
119 Cl    0.05031    0.05377   -0.03716

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |   Cl                            |  
 |    |     Cl                     |  
 |    |       Cu              Cl   |  
 |    |    Cl      Cl      Cl      |  
 |  Cl|  Cl Cu     Cu       Cl    Cu  
 |    |       Cu        Cl   Cu    |  
 |    | Cl      Clu    Cu   Cu     |  
 |    | Cu       Cu   Cu   Cu   Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu          |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu    Cu       Cu    Cu |  
 |    Cu   Cu       Cu    Cu Cu    |  
 |   CCu   Cu Cu    Cu       Cu    |  
 |    |       Cu    Cu Cu    Cu    |  
 | Cu |  Cu   Cu  Cu   Cu   Cu     |  
 | Cu |  Cu Cu   Cu   Cu           |  
 |    |  ClCu      Cl     Cu    Cu |  
 |    |       Cu    Cu    Cu Cl    |  
 |   CCu      Cl             Cu    |  
 |    |    Cu        Cl            |  
 |    |     Cl        Cu   Cl      |  
 |    |                            |  
 |    |   Cl                 Cl    |  
 |    |            Cl              |  
 |    |                Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.381845   -0.256980    7.992288    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.428538    1.874114   10.543510    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.205748    2.090266   10.690304    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.447337    0.033710    9.995156    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.272371    0.012575   11.128541    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.601222    1.872740   11.752514    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.649760    1.782838   11.842924    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.611536   -0.007967   11.293345    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.845748    0.031924   12.425974    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.112800    1.856718   13.003292    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.293242    1.843845   12.869359    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.967438   -0.009420   12.262265    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.352673    0.009080   13.541698    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.586440    1.862649   14.057464    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.465067    1.868433   14.108263    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.212654    0.002370   13.462231    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.852651    0.003373   14.620413    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.798177    1.846850   15.193796    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.924806    1.853879   15.272698    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.695513    0.003629   14.765277    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.031769    0.001373   15.845582    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.255444    1.846713   16.467544    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.439779    1.853493   16.343089    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.177777   -0.003699   15.821611    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.477969   -0.002125   17.057215    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.746676    1.837813   17.588697    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.618566    1.848312   17.559482    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.390357    0.007048   16.924697    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.021865   -0.018480   18.119457    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.270846    1.829505   18.648564    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.047528    1.831856   18.813528    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.819166   -0.009019   18.214632    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.186805   -0.046057   19.253258    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.410204    1.807384   19.915707    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.587501    1.810305   19.895328    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.318301   -0.031915   19.402043    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.612465   -0.041221   20.587759    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.870405    1.805242   21.232294    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.797151    1.766086   20.963678    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.851598   -0.049205   20.377292    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.163959   -0.059955   21.678984    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.425966    1.777121   22.121781    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.275025    1.834026   22.196693    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.035464   -0.058316   21.619467    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.408190   -0.058539   22.595366    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.874330    1.739315   23.410269    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.876928    2.310477   25.733260    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.436021   -0.217197   22.969203    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.082658    3.505622    8.972559    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.549359    5.520278   10.534036    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.132483    5.354449   10.583050    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.079462    3.717138    9.999775    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.344864    3.717032   11.253406    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.577760    5.577302   11.731040    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.732938    5.635136   11.802594    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.367487    3.795049   11.378442    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.854589    3.761618   12.447024    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.111799    5.576053   12.995929    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.286685    5.580678   12.863948    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.067078    3.745027   12.246844    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.325327    3.722261   13.573943    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.584893    5.569419   14.062134    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.464913    5.571291   14.122973    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.185126    3.722520   13.500767    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.840679    3.700447   14.575164    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.813419    5.553863   15.203077    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.931188    5.559161   15.291300    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.680433    3.711173   14.744553    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.018444    3.695210   15.854344    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.260676    5.552009   16.466042    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.443660    5.538214   16.352692    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.180226    3.703396   15.806096    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.475328    3.686228   17.064525    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.749706    5.540766   17.602902    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.621318    5.533110   17.544488    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.398146    3.696514   16.921004    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.035292    3.688012   18.098838    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.253247    5.540572   18.649974    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.062978    5.529639   18.779475    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.822904    3.688856   18.199956    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.191971    3.658248   19.255840    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.413023    5.519981   19.907917    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.573210    5.514386   19.898339    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.306216    3.665953   19.409669    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.629972    3.679394   20.572735    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.879391    5.498253   21.137183    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.772865    5.491954   20.972086    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.834859    3.661290   20.332536    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.189963    3.655101   21.702295    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.351952    5.400296   22.119634    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.327724    5.507328   22.213045    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.090675    3.629670   21.578396    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.413210    3.597174   22.627259    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.871299    5.449142   23.367711    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.628048    5.979465   25.077173    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.444415    3.841746   22.995133    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.342048    5.159951   25.995089    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.856307    5.413968   24.587310    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.389462    4.277455   26.621746    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.312657    0.389320   26.733489    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.680340    1.721984   24.385168    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.443735    1.514065   26.005636    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.039579    5.127014   27.183771    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.496207    1.298373   26.357830    ( 0.0000,  0.0000,  0.0000)
 104 Cl     7.158903    3.793670    8.690864    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.235345    0.209985    6.835414    ( 0.0000,  0.0000,  0.0000)
 106 Cl     3.082179    1.749931    7.173931    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.240750    5.065085    7.302585    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.023675   -0.016542    9.182811    ( 0.0000,  0.0000,  0.0000)
 109 Cl     0.766682    3.700493    9.100079    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.707580    0.954072    5.681357    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.047522    4.298354    6.103370    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.465746   -0.192101   24.121909    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.408243    6.539560    9.198331    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.477734    3.525444   24.111494    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.770586   -0.544984   23.808901    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.488379    3.300403   23.851951    ( 0.0000,  0.0000,  0.0000)
 117 Cl     4.712772    2.200545    9.838089    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.907356    5.800597    9.208968    ( 0.0000,  0.0000,  0.0000)
 119 Cl     9.858125    1.690356    9.116956    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:53:30 -8148.339584  -1.63
iter:   2 08:58:08 -8183.098537  -1.41  -1.89
iter:   3 09:02:47 -8147.019131  -2.10  -1.60
iter:   4 09:07:26 -8144.909842  -2.71  -2.10
iter:   5 09:12:05 -8142.540602  -3.35  -2.13
iter:   6 09:16:43 -8141.969732  -3.29  -2.41
iter:   7 09:21:23 -8140.547454  -3.06  -2.40
iter:   8 09:26:02 -8140.632504  -3.82  -2.55
iter:   9 09:30:42 -8140.508152c -3.55  -2.57
iter:  10 09:35:20 -8140.941989c -3.15  -2.59
iter:  11 09:39:59 -8140.237415  -4.12  -2.46
iter:  12 09:44:39 -8140.092153  -4.11  -2.68
iter:  13 09:49:18 -8140.154818c -3.96  -2.79
iter:  14 09:53:55 -8140.111164c -3.96  -2.76
iter:  15 09:58:34 -8140.039560c -4.58  -2.90
iter:  16 10:03:13 -8140.029575c -4.60  -3.13
iter:  17 10:07:53 -8140.078790c -4.58  -2.94
iter:  18 10:12:31 -8140.051440c -4.77  -3.09
iter:  19 10:17:10 -8140.022638c -5.22  -3.11
iter:  20 10:21:49 -8140.027499c -5.66  -3.27
iter:  21 10:26:28 -8139.998028c -5.28  -3.27
iter:  22 10:31:06 -8140.001251c -6.22  -3.70
iter:  23 10:35:46 -8140.006144c -6.16  -3.74
iter:  24 10:40:26 -8140.009844c -6.57  -3.55
iter:  25 10:45:08 -8139.997146c -6.18  -3.55
iter:  26 10:49:51 -8140.002871c -6.36  -3.86
iter:  27 10:54:35 -8140.001913c -6.03  -3.89
iter:  28 10:59:17 -8139.996472c -6.73  -4.10c
iter:  29 11:04:01 -8139.999773c -7.15  -4.16c
iter:  30 11:08:46 -8140.001818c -6.85  -4.25c
iter:  31 11:13:31 -8139.999734c -7.32  -4.15c
iter:  32 11:18:17 -8139.998834c -7.80c -4.42c

Converged after 32 iterations.

Dipole moment: (-15.898905, 19.947036, 1.416995) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +975.739527
Potential:     -1012.630235
External:        +0.000000
XC:            -8101.199644
Entropy (-ST):   -1.287001
Local:           -1.264982
--------------------------
Free energy:   -8140.642335
Extrapolated:  -8139.998834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.67228    1.38602
  0   611      0.82425    0.66122
  0   612      0.85915    0.51672
  0   613      0.93347    0.28426

  1   610      0.58036    1.69971
  1   611      0.61211    1.60940
  1   612      0.62468    1.56837
  1   613      0.66439    1.41908


Fermi level: 0.75370

No gap

Forces in eV/Ang:
  0 Cu    0.06113    0.02954   -0.41419
  1 Cu   -0.04745    0.02921    0.05509
  2 Cu   -0.03957   -0.08804   -0.10949
  3 Cu    0.16549    0.07663   -0.09113
  4 Cu    0.05971   -0.03846   -0.05390
  5 Cu   -0.14037   -0.04430    0.04794
  6 Cu    0.18489   -0.01502    0.09933
  7 Cu    0.03489    0.10872    0.02161
  8 Cu    0.01165   -0.04601   -0.08232
  9 Cu   -0.03263    0.01942    0.05844
 10 Cu   -0.12350   -0.00463   -0.00349
 11 Cu    0.02656   -0.00343    0.17018
 12 Cu    0.02955    0.01959    0.00868
 13 Cu   -0.01362   -0.06220    0.00718
 14 Cu   -0.08126   -0.04322    0.08927
 15 Cu    0.03622    0.03391    0.02251
 16 Cu   -0.01862   -0.00003    0.09633
 17 Cu    0.00684    0.03489    0.10251
 18 Cu   -0.00325   -0.01339    0.11277
 19 Cu   -0.07835   -0.01145   -0.09636
 20 Cu    0.03437    0.02572   -0.00800
 21 Cu    0.01189   -0.00047   -0.00797
 22 Cu   -0.02086   -0.03042    0.03336
 23 Cu    0.01477    0.00805    0.01239
 24 Cu    0.05613    0.02100    0.04409
 25 Cu   -0.00049   -0.01146    0.00874
 26 Cu   -0.05267   -0.08572    0.01380
 27 Cu   -0.03865   -0.05144    0.06926
 28 Cu   -0.01461   -0.01718   -0.08456
 29 Cu   -0.02937   -0.02729   -0.00052
 30 Cu    0.05696   -0.00259   -0.01511
 31 Cu   -0.00672   -0.03576   -0.11875
 32 Cu   -0.00951    0.04596   -0.00668
 33 Cu   -0.01508   -0.00671   -0.04966
 34 Cu    0.05734   -0.00349   -0.01821
 35 Cu    0.00466    0.03769   -0.02827
 36 Cu    0.05107    0.03585   -0.08526
 37 Cu    0.09615    0.02461   -0.06653
 38 Cu   -0.03694    0.08796   -0.01234
 39 Cu    0.04873    0.06414   -0.02365
 40 Cu    0.05757   -0.02199   -0.12400
 41 Cu   -0.10870   -0.11056   -0.08170
 42 Cu   -0.08947   -0.01147    0.16512
 43 Cu    0.03644    0.12765   -0.11496
 44 Cu    0.00106   -0.07783    0.15077
 45 Cu   -0.00951   -0.06038    0.08362
 46 Cu    0.02585    0.13060    0.32524
 47 Cu    0.04655    0.23798   -0.18354
 48 Cu   -0.00656   -0.02034   -0.36324
 49 Cu   -0.08688    0.00798   -0.03051
 50 Cu   -0.01790    0.06820   -0.06208
 51 Cu    0.09691    0.02529   -0.07010
 52 Cu    0.06116    0.00747   -0.01523
 53 Cu   -0.11832    0.02314    0.09572
 54 Cu    0.13562    0.02083    0.01025
 55 Cu    0.09079   -0.01337   -0.02820
 56 Cu   -0.00588   -0.06074   -0.03264
 57 Cu   -0.03853   -0.08581    0.00054
 58 Cu   -0.14286   -0.03595    0.01064
 59 Cu   -0.02123   -0.08569    0.15839
 60 Cu    0.02292   -0.00912    0.04571
 61 Cu   -0.00923    0.00078   -0.00821
 62 Cu   -0.03156    0.05605    0.06652
 63 Cu    0.11270   -0.00294   -0.10726
 64 Cu    0.03389    0.03493    0.15043
 65 Cu   -0.04134    0.01647    0.09212
 66 Cu   -0.01310    0.02712    0.10459
 67 Cu   -0.02822   -0.02641    0.01935
 68 Cu    0.05824    0.01796   -0.06339
 69 Cu    0.00417   -0.03809   -0.02203
 70 Cu   -0.04188    0.01795    0.02155
 71 Cu   -0.03383    0.00961    0.08338
 72 Cu    0.05350    0.01951   -0.00951
 73 Cu    0.01443   -0.01360   -0.00503
 74 Cu   -0.08018    0.00750    0.05641
 75 Cu   -0.06707   -0.02362    0.06188
 76 Cu   -0.05621   -0.03910    0.00127
 77 Cu    0.02693   -0.01940   -0.01468
 78 Cu    0.01758    0.00835   -0.00153
 79 Cu   -0.00564   -0.05127   -0.01301
 80 Cu   -0.02155    0.01860   -0.06138
 81 Cu   -0.00272   -0.01565   -0.05298
 82 Cu    0.04798   -0.05478   -0.05648
 83 Cu    0.06727   -0.02575   -0.06094
 84 Cu   -0.00088   -0.04165   -0.05877
 85 Cu    0.07196    0.03156   -0.05855
 86 Cu    0.03763   -0.02463   -0.06783
 87 Cu    0.07206    0.00367    0.09120
 88 Cu   -0.03159   -0.00256   -0.11600
 89 Cu   -0.02523    0.15445   -0.06379
 90 Cu   -0.06901   -0.03248   -0.00872
 91 Cu   -0.09599    0.02106    0.00760
 92 Cu   -0.09474   -0.01280    0.09737
 93 Cu    0.02792   -0.01230    0.06308
 94 Cu    0.36802   -0.14992    0.75601
 95 Cu   -0.00751   -0.56110   -0.44116
 96 Cl    0.37252    0.06502    0.37848
 97 Cl   -0.09945    0.25076    0.21492
 98 Cl    0.15500   -0.07817    0.24100
 99 Cl    0.16560   -0.00978    0.14854
100 Cl   -0.13477    0.09205   -0.16427
101 Cl    0.05168    0.23977   -0.04614
102 Cl   -0.34993   -0.02028   -0.25416
103 Cl   -0.05656   -0.33134    0.29606
104 Cl   -0.02563   -0.09108    0.05884
105 Cl    0.00756   -0.04775    0.02343
106 Cl    0.00268    0.02829   -0.20797
107 Cl    0.05592   -0.00614   -0.25862
108 Cl    0.23690   -0.01647   -0.02763
109 Cl   -0.29139    0.03179   -0.00730
110 Cl    0.03527    0.03721   -0.03849
111 Cl    0.04711    0.01608    0.06101
112 Cl   -0.02363    0.04179    0.11389
113 Cl   -0.05987   -0.00421   -0.08961
114 Cl   -0.08804    0.01216    0.14909
115 Cl   -0.46887    0.39038   -0.26057
116 Cl    0.14201    0.08359   -0.00532
117 Cl   -0.05552   -0.02013   -0.21082
118 Cl   -0.06281   -0.10718   -0.09342
119 Cl    0.01001    0.03724   -0.05709

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |   Cl                            |  
 |    |     Cl                     |  
 |    |       Cu           Cl Cl   |  
 |    |    Cl      Cl              |  
 |  Cl|   ClCu     Cu       Cl    Cu  
 |    |       Cu        Cl   Cu    |  
 |    | Cl      Clu    Cu   Cu     |  
 |    | Cu       Cu   Cu   Cu   Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu    Cu       Cu    Cu |  
 |    Cu   Cu  Cu   Cu    Cu CuCu  |  
 |   CCu   Cu Cu    Cu       Cu    |  
 |    |       Cu    Cu Cu    Cu    |  
 | Cu |  Cu   Cu  Cu   Cu    Cu    |  
 | Cu |  Cu Cu   Cu   Cu           |  
 |    |  ClCu    CuCl     Cu    Cu |  
 |    |             Cu    Cu  Cl   |  
 |   CCu      Cl    Cu       Cu    |  
 |    |    Cu        Cl            |  
 |    |     Cl        Cu   Cl      |  
 |    |                            |  
 |    |   Cl                 Cl    |  
 |    |                            |  
 |    |            Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.410059   -0.254099    7.831802    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.404950    1.872465   10.547091    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.186891    2.073175   10.642906    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.487395    0.015702   10.013663    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.289194    0.012472   11.130568    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.614257    1.870394   11.738273    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.643167    1.788355   11.852222    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.590768   -0.016900   11.247834    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.843696    0.030887   12.406531    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.116354    1.848720   12.966703    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.296558    1.837011   12.871552    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.968118   -0.020108   12.268582    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.355743    0.007103   13.535242    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.586680    1.859880   14.065500    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.462403    1.869080   14.094898    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.203280   -0.002762   13.455016    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.853669    0.002095   14.619457    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.791216    1.839508   15.194480    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.934722    1.852022   15.254448    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.705772    0.004967   14.755474    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.031041   -0.001732   15.846478    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.258186    1.849363   16.469944    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.432829    1.853861   16.346191    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.178794   -0.002662   15.820670    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.477757    0.001198   17.049119    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.744676    1.838271   17.579729    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.619607    1.838269   17.570908    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.385672    0.007043   16.929979    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.013001   -0.019560   18.124756    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.261318    1.825244   18.659312    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.046663    1.830618   18.822911    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.816003   -0.008008   18.222269    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.183609   -0.045597   19.275269    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.424708    1.796933   19.928956    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.577095    1.814146   19.897500    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.311295   -0.025420   19.397772    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.603313   -0.043467   20.593124    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.868167    1.805031   21.254130    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.803253    1.771500   20.993457    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.851666   -0.051982   20.393774    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.160515   -0.056726   21.677724    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.428437    1.789647   22.151910    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.277082    1.824050   22.202227    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.022155   -0.071322   21.657605    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.414733   -0.077739   22.620464    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.878917    1.741907   23.430550    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.880078    2.311637   25.881554    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.458064   -0.197627   22.970976    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.028330    3.505328    8.901411    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.534273    5.533084   10.540948    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.128091    5.369889   10.560122    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.118488    3.724047    9.982747    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.348945    3.712116   11.253673    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.586266    5.570503   11.714417    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.743844    5.618816   11.827634    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.386981    3.780969   11.362428    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.856353    3.753827   12.414912    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.121838    5.578329   12.984098    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.283696    5.578229   12.872518    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.054650    3.736153   12.266103    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.330038    3.719037   13.565120    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.585599    5.565815   14.076544    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.465383    5.566041   14.111798    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.177055    3.718025   13.499841    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.833386    3.696843   14.576409    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.810323    5.553683   15.203641    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.942340    5.557559   15.278958    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.686974    3.703304   14.719588    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.013077    3.691122   15.863111    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.265051    5.546198   16.463520    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.433951    5.535440   16.360665    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.180223    3.702115   15.798036    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.478449    3.683019   17.052847    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.750208    5.540439   17.594893    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.622105    5.535091   17.552860    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.395303    3.692827   16.923417    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.028390    3.691044   18.103470    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.242444    5.543411   18.660085    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.062914    5.529470   18.776468    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.820240    3.684493   18.216963    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.186436    3.651645   19.269087    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.417824    5.516266   19.917230    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.560358    5.514706   19.894132    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.303511    3.662419   19.416603    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.628063    3.676364   20.571787    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.875929    5.511434   21.110508    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.772554    5.488949   20.997775    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.821771    3.655746   20.345653    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.185880    3.654653   21.700169    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.353728    5.401302   22.129882    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.342833    5.509429   22.198499    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.100423    3.620489   21.597408    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.440693    3.602058   22.690775    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.828723    5.473946   23.384921    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.566208    6.068026   25.165579    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.456898    3.825020   22.929768    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.320256    5.213262   26.017764    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.741153    5.432236   24.424811    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.434065    4.322255   26.700175    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.350837    0.348653   26.778280    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.626513    1.756995   24.383170    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.498783    1.508239   26.053165    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.009196    5.066501   27.220342    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.514640    1.324169   26.323582    ( 0.0000,  0.0000,  0.0000)
 104 Cl     7.130969    3.778521    8.698230    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.254002    0.198267    6.823827    ( 0.0000,  0.0000,  0.0000)
 106 Cl     3.057162    1.750341    7.066134    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.245384    5.045391    7.217374    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.078910   -0.018435    9.207837    ( 0.0000,  0.0000,  0.0000)
 109 Cl     0.798252    3.708143    9.110098    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.707028    0.963018    5.668288    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.070944    4.306002    6.123806    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.467147   -0.145489   24.203842    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.368007    6.552553    9.183267    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.467682    3.519888   24.116611    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.823664   -0.563007   23.775921    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.559055    3.291619   23.854878    ( 0.0000,  0.0000,  0.0000)
 117 Cl     4.623410    2.232199    9.837076    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.952043    5.783066    9.226236    ( 0.0000,  0.0000,  0.0000)
 119 Cl     9.883348    1.688081    9.107810    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:26:03 -8147.255796  -1.62
iter:   2 11:30:50 -8175.723660  -1.53  -1.95
iter:   3 11:35:38 -8146.031349  -2.30  -1.64
iter:   4 11:40:25 -8144.171257  -3.11  -2.11
iter:   5 11:45:13 -8142.392986  -3.37  -2.19
iter:   6 11:50:00 -8141.737877  -3.26  -2.42
iter:   7 11:54:47 -8140.741914  -3.26  -2.42
iter:   8 11:59:35 -8140.602254  -3.24  -2.52
iter:   9 12:04:22 -8140.440113c -3.66  -2.60
iter:  10 12:09:09 -8140.253637c -3.99  -2.68
iter:  11 12:13:56 -8140.337723c -4.11  -2.84
iter:  12 12:18:43 -8140.252029c -4.00  -2.73
iter:  13 12:23:29 -8140.235675c -5.05  -2.67
iter:  14 12:28:15 -8140.234857c -4.91  -2.73
iter:  15 12:33:02 -8140.181525c -4.99  -2.73
iter:  16 12:37:48 -8140.156540c -4.10  -2.93
iter:  17 12:42:35 -8140.172599c -4.86  -2.98
iter:  18 12:47:23 -8140.176431c -5.05  -3.08
iter:  19 12:52:06 -8140.156909c -5.14  -3.25
iter:  20 12:56:54 -8140.157104c -5.54  -3.06
iter:  21 13:01:42 -8140.165961c -5.19  -3.35
iter:  22 13:06:31 -8140.160936c -5.39  -3.33
iter:  23 13:11:16 -8140.156423c -5.83  -3.71
iter:  24 13:16:01 -8140.158236c -6.42  -3.81
iter:  25 13:20:48 -8140.164894c -6.35  -3.91
iter:  26 13:25:35 -8140.159003c -7.02  -3.76
iter:  27 13:30:22 -8140.159283c -6.14  -3.92
iter:  28 13:35:07 -8140.159039c -6.54  -3.74
iter:  29 13:39:51 -8140.160945c -6.71  -4.10c
iter:  30 13:44:35 -8140.157956c -6.93  -4.10c
iter:  31 13:49:18 -8140.158420c -7.89c -4.23c

Converged after 31 iterations.

Dipole moment: (-14.971661, 19.785806, 1.525111) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +979.925049
Potential:     -1016.268532
External:        +0.000000
XC:            -8101.951713
Entropy (-ST):   -1.287335
Local:           -1.219556
--------------------------
Free energy:   -8140.802088
Extrapolated:  -8140.158420

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.70782    1.36397
  0   611      0.84943    0.68454
  0   612      0.88766    0.52404
  0   613      0.97265    0.26353

  1   610      0.61020    1.70115
  1   611      0.65169    1.57974
  1   612      0.66064    1.54927
  1   613      0.70114    1.39259


Fermi level: 0.78411

No gap

Forces in eV/Ang:
  0 Cu    0.05271   -0.03661   -0.36604
  1 Cu    0.03491    0.04749    0.13070
  2 Cu    0.10368   -0.05953   -0.10885
  3 Cu    0.18624    0.17624   -0.16615
  4 Cu    0.00795   -0.05079   -0.01560
  5 Cu   -0.20399   -0.04100    0.05866
  6 Cu    0.15528   -0.06458    0.14925
  7 Cu    0.08560    0.17410    0.27706
  8 Cu   -0.05060   -0.04632   -0.05421
  9 Cu   -0.03841   -0.00706    0.11249
 10 Cu   -0.15318    0.00430    0.02238
 11 Cu    0.07501    0.02679    0.18116
 12 Cu    0.05211    0.03089   -0.00098
 13 Cu   -0.01287   -0.07122    0.00291
 14 Cu   -0.07321   -0.05867    0.10354
 15 Cu    0.05819    0.04850    0.03464
 16 Cu   -0.05157   -0.00566    0.12672
 17 Cu    0.00709    0.05193    0.09859
 18 Cu   -0.00952   -0.01151    0.13802
 19 Cu   -0.09464   -0.00848   -0.08652
 20 Cu    0.01860    0.02778   -0.02129
 21 Cu    0.00849   -0.01821   -0.02421
 22 Cu   -0.01320   -0.03884    0.04795
 23 Cu    0.01219   -0.00519    0.02479
 24 Cu    0.07614    0.00874    0.05106
 25 Cu    0.00277    0.00725    0.03723
 26 Cu   -0.07710   -0.05286   -0.01709
 27 Cu   -0.03394   -0.05934    0.05882
 28 Cu    0.00872   -0.00726   -0.10640
 29 Cu   -0.00897   -0.01824    0.00111
 30 Cu    0.05511   -0.00481   -0.06387
 31 Cu   -0.00468   -0.05243   -0.14783
 32 Cu    0.00356    0.03141   -0.01189
 33 Cu   -0.06626    0.00508   -0.03794
 34 Cu    0.07147   -0.02079   -0.00240
 35 Cu    0.00714    0.04319   -0.03383
 36 Cu    0.10587    0.07488   -0.12485
 37 Cu    0.09737   -0.00944   -0.16454
 38 Cu   -0.02265    0.03436    0.01376
 39 Cu    0.01652    0.11588   -0.03394
 40 Cu    0.10982    0.00703   -0.23694
 41 Cu   -0.14352   -0.24708   -0.21496
 42 Cu   -0.08213    0.00095    0.15617
 43 Cu    0.11089    0.20948   -0.18976
 44 Cu   -0.05631    0.03477    0.10726
 45 Cu   -0.00816   -0.10413    0.02304
 46 Cu    0.03555    0.21373    0.26431
 47 Cu    0.01462    0.47744   -0.41887
 48 Cu    0.25531   -0.03523   -0.46052
 49 Cu    0.01601   -0.10812    0.11748
 50 Cu   -0.00174   -0.00437   -0.03888
 51 Cu   -0.12588   -0.09208   -0.11083
 52 Cu    0.08553    0.02141    0.07419
 53 Cu   -0.13814    0.03956    0.19630
 54 Cu    0.05892    0.01468   -0.05260
 55 Cu    0.08008    0.07448    0.03436
 56 Cu    0.00235   -0.06400   -0.03186
 57 Cu   -0.05308   -0.08907   -0.04139
 58 Cu   -0.14513   -0.04752    0.00072
 59 Cu   -0.01985   -0.00712    0.12489
 60 Cu    0.03651   -0.01056    0.03372
 61 Cu   -0.01758    0.00259   -0.03831
 62 Cu   -0.03085    0.04874    0.06518
 63 Cu    0.12171    0.00003   -0.10717
 64 Cu    0.02341    0.03182    0.18333
 65 Cu   -0.05818    0.00755    0.10145
 66 Cu   -0.02595    0.02867    0.12879
 67 Cu   -0.02933   -0.01346    0.06286
 68 Cu    0.07703    0.01916   -0.08263
 69 Cu   -0.00588   -0.03118   -0.02342
 70 Cu   -0.01776    0.02919    0.00868
 71 Cu   -0.03176    0.00763    0.12984
 72 Cu    0.04799    0.02322    0.01853
 73 Cu    0.01353   -0.02253    0.00665
 74 Cu   -0.10290   -0.00766    0.05383
 75 Cu   -0.09574   -0.01933    0.07974
 76 Cu   -0.04220   -0.06472   -0.00988
 77 Cu    0.03002   -0.04727    0.00292
 78 Cu    0.02282    0.01143   -0.03033
 79 Cu    0.00405   -0.05148   -0.07082
 80 Cu   -0.00824    0.04566   -0.08382
 81 Cu    0.00370    0.00436   -0.07501
 82 Cu    0.08507   -0.07312   -0.04656
 83 Cu    0.06819   -0.02593   -0.11029
 84 Cu    0.04620   -0.06397   -0.09776
 85 Cu    0.05723    0.01086   -0.04533
 86 Cu    0.02621   -0.06492   -0.07169
 87 Cu    0.08341    0.03924    0.11627
 88 Cu   -0.05374    0.02290   -0.16753
 89 Cu   -0.04464    0.07674   -0.19050
 90 Cu   -0.11095   -0.06937   -0.01001
 91 Cu   -0.08242    0.05398    0.01784
 92 Cu   -0.23730    0.04463   -0.01526
 93 Cu    0.05973   -0.08036    0.06332
 94 Cu    0.54498   -0.48623    1.06053
 95 Cu   -0.05180   -0.85739   -0.55931
 96 Cl    0.37526    0.02758    0.39774
 97 Cl    0.08171    0.26791    0.75689
 98 Cl    0.17974   -0.15090    0.14171
 99 Cl    0.22121    0.10821    0.27692
100 Cl   -0.16675    0.11023   -0.12559
101 Cl   -0.39427    0.31828   -0.10933
102 Cl   -0.30816    0.01958   -0.26263
103 Cl    0.31320   -0.35210    0.43364
104 Cl    0.09626   -0.10759    0.15361
105 Cl   -0.06630   -0.08618    0.08525
106 Cl    0.01645    0.04276   -0.15158
107 Cl    0.08575    0.07862   -0.24931
108 Cl    0.24015    0.02256   -0.18907
109 Cl   -0.57629    0.06026   -0.08907
110 Cl    0.10342    0.07297   -0.08382
111 Cl    0.04373    0.01494    0.06746
112 Cl   -0.08603   -0.04628    0.09303
113 Cl   -0.11416   -0.07231   -0.26770
114 Cl   -0.12744    0.05284    0.21226
115 Cl   -0.65632    0.56389   -0.31840
116 Cl    0.18930    0.17612    0.10905
117 Cl   -0.03925   -0.06714   -0.35950
118 Cl   -0.07073   -0.02643   -0.23885
119 Cl   -0.03294    0.01871   -0.06672

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
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 |   Cl                            |  
 |    |      Cl                    |  
 |    |       Cu           Cl Cl   |  
 |    |    Cl      Cl              |  
 |  Cl|   ClCu     Cu       Cl    Cu  
 |    |                 Cl  CCu    |  
 |    | Cl    CuCl     Cu          |  
 |    | Cu       Cu   Cu   Cu   Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu    Cu       Cu    Cu |  
 |    Cu   Cu  Cu   Cu    Cu CuCu  |  
 |   CCu   Cu Cu    Cu       Cu    |  
 |    |       Cu    Cu Cu    Cu    |  
 | Cu |  Cu   Cu  Cu   Cu   Cu     |  
 | Cu | Cu  Cu   Cu   Cu           |  
 |    |  ClCu    CuCl     Cu    Cu |  
 |    |             Cu    Cu  Cl   |  
 |   CCu      Cl    Cu       Cu    |  
 |    |    Cu        Cl            |  
 |    |     Cl        Cu   Cl      |  
 |    |                            |  
 |    |   Cl                 Cl    |  
 |    |                            |  
 |    |            Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.443609   -0.266138    7.635004    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.381066    1.876254   10.560479    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.166043    2.046548   10.584847    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.546121    0.012051   10.015094    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.309783    0.006809   11.127145    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.607194    1.862582   11.732346    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.660993    1.790340   11.873101    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.577476   -0.007027   11.219822    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.841362    0.023988   12.380379    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.115665    1.842945   12.941823    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.282529    1.830295   12.874996    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.974260   -0.029702   12.296398    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.363045    0.007582   13.531164    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.584763    1.849332   14.075043    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.450510    1.863678   14.094176    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.199889   -0.002279   13.451502    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.850747    0.000632   14.631737    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.785482    1.838104   15.207714    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.942713    1.848766   15.253309    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.704779    0.004406   14.735062    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.033512   -0.001427   15.845749    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.262151    1.850799   16.470229    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.424170    1.850044   16.353853    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.181873   -0.001211   15.821710    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.485276    0.006358   17.047221    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.743149    1.838135   17.573632    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.612703    1.819724   17.581639    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.376597    0.000129   16.943310    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.003864   -0.022298   18.118323    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.249746    1.818411   18.669374    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.052929    1.828970   18.826908    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.812606   -0.012325   18.212888    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.180488   -0.040435   19.293873    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.433434    1.787467   19.935958    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.575890    1.816758   19.896996    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.305572   -0.014285   19.389585    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.604475   -0.038791   20.584626    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.877984    1.805494   21.259710    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.805390    1.784330   21.020819    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.855383   -0.045092   20.403792    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.168325   -0.054985   21.653644    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.414316    1.784657   22.165401    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.268167    1.813871   22.228346    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.018372   -0.062720   21.674919    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.417594   -0.100613   22.660453    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.880852    1.734939   23.457182    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.901155    2.301167   26.038922    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.482829   -0.128382   22.934788    ( 0.0000,  0.0000,  0.0000)
  48 Cu     2.997188    3.502496    8.782777    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.514758    5.538819   10.551309    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.122031    5.391273   10.531325    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.159503    3.728406    9.957518    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.361841    3.709027   11.253767    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.578187    5.567752   11.716054    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.765765    5.606712   11.848354    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.415083    3.764740   11.342771    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.858050    3.739120   12.382124    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.126453    5.570567   12.972700    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.263500    5.571403   12.881570    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.040863    3.721928   12.301794    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.337360    3.714499   13.563460    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.584816    5.562902   14.087256    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.461711    5.567498   14.109669    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.183327    3.713412   13.486295    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.830312    3.697437   14.598248    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.801255    5.554954   15.216259    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.950489    5.559514   15.281374    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.689545    3.693547   14.700867    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.016332    3.689560   15.862246    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.269217    5.536601   16.458125    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.420747    5.535540   16.370464    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.176436    3.701689   15.802701    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.487723    3.682515   17.041866    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.752392    5.538160   17.587303    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.611629    5.537324   17.567433    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.382844    3.686625   16.934162    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.015512    3.687657   18.107389    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.236070    5.542762   18.668519    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.065511    5.530511   18.772011    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.817579    3.673915   18.227892    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.179289    3.648781   19.272695    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.422304    5.511834   19.917829    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.556434    5.507439   19.883127    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.309430    3.655821   19.412861    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.629449    3.667423   20.560093    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.880544    5.525883   21.078412    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.776054    5.482054   21.012805    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.819413    3.652381   20.370929    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.175576    3.654958   21.681406    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.350094    5.415744   22.124754    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.346155    5.504545   22.184243    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.096020    3.616407   21.616029    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.454004    3.605198   22.756919    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.791615    5.494738   23.409178    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.571289    6.112557   25.355036    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.465974    3.721691   22.810479    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.310179    5.262618   26.064722    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.615183    5.478591   24.335460    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.486889    4.381011   26.816031    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.410410    0.321941   26.848026    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.550604    1.802361   24.365044    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.524022    1.536340   26.089086    ( 0.0000,  0.0000,  0.0000)
 102 Cl    11.975224    5.016807   27.246978    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.556172    1.306417   26.335270    ( 0.0000,  0.0000,  0.0000)
 104 Cl     7.105089    3.752188    8.714629    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.265358    0.177664    6.821454    ( 0.0000,  0.0000,  0.0000)
 106 Cl     3.033068    1.762743    6.936931    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.258728    5.036936    7.108881    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.160366   -0.020386    9.219266    ( 0.0000,  0.0000,  0.0000)
 109 Cl     0.770453    3.721069    9.118489    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.717209    0.979408    5.646519    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.098667    4.315089    6.150967    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.463465   -0.102502   24.292640    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.319598    6.559553    9.148318    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.446664    3.518633   24.142429    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.812240   -0.526800   23.712057    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.641548    3.298275   23.857377    ( 0.0000,  0.0000,  0.0000)
 117 Cl     4.536451    2.260119    9.809110    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.985816    5.757896    9.223357    ( 0.0000,  0.0000,  0.0000)
 119 Cl     9.907197    1.689521    9.091080    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:56:55 -8147.932104  -1.43
iter:   2 14:01:38 -8173.168546  -1.78  -2.00
iter:   3 14:06:21 -8145.474165  -2.87  -1.55
iter:   4 14:11:03 -8141.614944  -2.62  -2.07
iter:   5 14:15:45 -8141.205374  -3.26  -2.37
iter:   6 14:20:25 -8140.886221  -3.80  -2.49
iter:   7 14:25:09 -8140.870075c -4.32  -2.60
iter:   8 14:29:52 -8140.864072c -3.46  -2.65
iter:   9 14:34:33 -8140.861239c -4.04  -2.77
iter:  10 14:39:15 -8140.800104c -4.08  -2.81
iter:  11 14:43:56 -8140.753212c -4.35  -2.70
iter:  12 14:48:38 -8140.739078c -4.80  -3.02
iter:  13 14:53:22 -8140.773391c -4.34  -2.96
iter:  14 14:58:07 -8140.737091c -4.62  -3.06
iter:  15 15:02:51 -8140.754052c -5.09  -3.02
iter:  16 15:07:34 -8140.754262c -5.37  -3.36
iter:  17 15:12:18 -8140.739475c -5.34  -3.32
iter:  18 15:17:02 -8140.740654c -5.54  -3.51
iter:  19 15:21:46 -8140.732419c -6.19  -3.59
iter:  20 15:26:30 -8140.730042c -6.52  -3.80
iter:  21 15:31:11 -8140.730817c -6.08  -3.90
iter:  22 15:35:53 -8140.728914c -6.12  -3.87
iter:  23 15:40:35 -8140.728732c -6.60  -4.08c
iter:  24 15:45:17 -8140.729453c -7.06  -4.21c
iter:  25 15:49:59 -8140.729657c -7.60c -4.31c

Converged after 25 iterations.

Dipole moment: (-13.846458, 17.652514, 1.628749) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +973.405028
Potential:     -1011.495755
External:        +0.000000
XC:            -8100.694161
Entropy (-ST):   -1.282806
Local:           -1.303366
--------------------------
Free energy:   -8141.371060
Extrapolated:  -8140.729657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.74197    1.32975
  0   611      0.86915    0.71481
  0   612      0.91126    0.53484
  0   613      1.00712    0.24556

  1   610      0.64216    1.68667
  1   611      0.68678    1.55010
  1   612      0.69530    1.51966
  1   613      0.72757    1.39234


Fermi level: 0.81048

No gap

Forces in eV/Ang:
  0 Cu    0.00764    0.26061   -0.28415
  1 Cu    0.13494    0.03094    0.12899
  2 Cu    0.19770   -0.03142   -0.07053
  3 Cu    0.16237    0.15943   -0.18275
  4 Cu   -0.04615   -0.05717    0.00167
  5 Cu   -0.17854   -0.01751    0.03248
  6 Cu    0.07956   -0.04744    0.04685
  7 Cu    0.08293    0.10063    0.23131
  8 Cu   -0.09950   -0.02668   -0.01817
  9 Cu    0.00415   -0.01103    0.11344
 10 Cu   -0.10973    0.00500    0.08156
 11 Cu    0.06955    0.04511    0.10558
 12 Cu    0.04948   -0.00194    0.03013
 13 Cu   -0.02088   -0.03002    0.02241
 14 Cu   -0.00891   -0.04393    0.05909
 15 Cu    0.04127    0.04516    0.04600
 16 Cu   -0.08705   -0.02088    0.11496
 17 Cu   -0.00387    0.04495    0.04943
 18 Cu   -0.02217    0.00248    0.10432
 19 Cu   -0.06013   -0.01517   -0.01326
 20 Cu   -0.03248    0.00564   -0.03852
 21 Cu    0.00503   -0.03552   -0.05194
 22 Cu   -0.00100   -0.03280    0.06029
 23 Cu    0.01188   -0.03117    0.02923
 24 Cu    0.05572   -0.01880    0.02846
 25 Cu    0.00943    0.02578    0.05211
 26 Cu   -0.06988    0.02541   -0.03740
 27 Cu   -0.02908   -0.04223    0.04358
 28 Cu    0.03644    0.00527   -0.05071
 29 Cu    0.01494    0.02293    0.03328
 30 Cu    0.03124   -0.01285   -0.12096
 31 Cu    0.01912   -0.04995   -0.09529
 32 Cu    0.02139   -0.01164    0.00102
 33 Cu   -0.10048    0.03492    0.01567
 34 Cu    0.04430   -0.01460   -0.00614
 35 Cu    0.02733    0.01546   -0.07087
 36 Cu    0.17205    0.06863   -0.13254
 37 Cu   -0.00406   -0.11774   -0.39553
 38 Cu   -0.02325   -0.02716    0.04473
 39 Cu   -0.05918    0.09269   -0.06351
 40 Cu    0.12817    0.02729   -0.25981
 41 Cu   -0.10088   -0.18868   -0.16470
 42 Cu    0.06325   -0.00655    0.04632
 43 Cu    0.13773    0.15745   -0.16211
 44 Cu   -0.12527    0.13335    0.02935
 45 Cu   -0.02306   -0.08983    0.01773
 46 Cu   -0.01832    0.59283    0.21253
 47 Cu    0.03021    0.35593   -0.41197
 48 Cu    0.15262   -0.00086   -0.57634
 49 Cu    0.10902   -0.19761    0.23697
 50 Cu    0.01708   -0.00266   -0.02481
 51 Cu   -0.28880   -0.18306   -0.07200
 52 Cu    0.03146    0.02599    0.13861
 53 Cu   -0.10456    0.03162    0.17513
 54 Cu   -0.05067   -0.01156   -0.10956
 55 Cu   -0.00629    0.07937    0.04316
 56 Cu    0.00716   -0.04274   -0.01088
 57 Cu   -0.03306   -0.06598   -0.07246
 58 Cu   -0.05922   -0.01525    0.02594
 59 Cu    0.00246    0.07355    0.05801
 60 Cu    0.03000   -0.00683    0.01444
 61 Cu   -0.01896   -0.00371   -0.03965
 62 Cu   -0.01881   -0.00666    0.01753
 63 Cu    0.04025   -0.01307   -0.02643
 64 Cu   -0.01221    0.00350    0.15204
 65 Cu   -0.06145   -0.02067    0.06370
 66 Cu   -0.03406    0.00729    0.07574
 67 Cu   -0.00814    0.01498    0.08400
 68 Cu    0.05289    0.00662   -0.07096
 69 Cu   -0.01052   -0.00832   -0.03102
 70 Cu    0.02566    0.01792    0.00059
 71 Cu   -0.00594   -0.00345    0.10750
 72 Cu    0.01755    0.01204    0.04470
 73 Cu    0.00162   -0.02207    0.03016
 74 Cu   -0.07809   -0.02267    0.02665
 75 Cu   -0.08804   -0.00280    0.09386
 76 Cu   -0.02041   -0.06672    0.00287
 77 Cu    0.01508   -0.06593    0.05145
 78 Cu    0.02869    0.00843   -0.06058
 79 Cu    0.02535   -0.02406   -0.12389
 80 Cu    0.02023    0.03541   -0.03498
 81 Cu    0.00779    0.03550   -0.03990
 82 Cu    0.08896   -0.04040   -0.03618
 83 Cu    0.04257   -0.00694   -0.13531
 84 Cu    0.14963   -0.04319   -0.17298
 85 Cu    0.05704   -0.05967    0.05554
 86 Cu   -0.04958   -0.05882   -0.01591
 87 Cu    0.03478    0.02980    0.07431
 88 Cu   -0.10572    0.04064   -0.15439
 89 Cu   -0.03226   -0.10780   -0.24599
 90 Cu   -0.17697   -0.05683    0.04891
 91 Cu   -0.04237    0.06120    0.04646
 92 Cu   -0.25334    0.09702   -0.09485
 93 Cu    0.02643   -0.10596    0.03448
 94 Cu    0.08296   -0.43861    0.02624
 95 Cu    0.01365   -0.17737    0.10794
 96 Cl    0.24959    0.04443    0.29171
 97 Cl    0.07641   -0.17271    0.35197
 98 Cl    0.15458   -0.68322    0.20284
 99 Cl    0.05232    0.44611    0.64185
100 Cl   -0.15825    0.11830   -0.00296
101 Cl   -0.08333    0.28416   -0.08154
102 Cl   -0.12073    0.01096   -0.15897
103 Cl    0.05938   -0.25678    0.42135
104 Cl    0.15569   -0.10127    0.18507
105 Cl    0.19372    0.06029   -0.12677
106 Cl    0.03845   -0.09284   -0.05374
107 Cl    0.03194   -0.07027   -0.30114
108 Cl    0.19152    0.08574   -0.22832
109 Cl   -0.29234    0.01931   -0.15637
110 Cl   -0.16953   -0.07341    0.13496
111 Cl    0.04857    0.01040    0.05864
112 Cl   -0.11472   -0.17182   -0.00045
113 Cl   -0.07804   -0.06784   -0.14970
114 Cl   -0.11932    0.11026    0.18266
115 Cl   -0.00495    0.32024    0.54177
116 Cl    0.13427    0.19172    0.08787
117 Cl   -0.06137   -0.10681   -0.23855
118 Cl   -0.08012    0.15104   -0.30256
119 Cl   -0.03646   -0.03102   -0.08811

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |   Cl                            |  
 |    |      Cl               Cl   |  
 |    |       Cu           Cl      |  
 |    |    CCu                     |  
 |  Cl|   Cl      ClCu      Cl    Cu  
 |    |                 Cl  CCu    |  
 |    | Cl    CuCl     Cu          |  
 |    | Cu       Cu   Cu   Cu   Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu          |  
 |    | Cu  Cu   Cu       Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |   CCu   Cu  Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 |    |  Cu   Cu  Cu   Cu   Cu     |  
 | Cu | Cu  Cu   Cu   Cu           |  
 |    |  ClCu    Cul      Cu    Cu |  
 |    |             Cu    Cu  Cl   |  
 |   CCu      CCu   Cu             |  
 |    |    Cu        Cl            |  
 |    |      Cl       Cu   Cl      |  
 |    |                            |  
 |    |   Cl                 Cl    |  
 |    |                            |  
 |    |            Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.471535   -0.250353    7.437593    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.375033    1.883962   10.583805    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.160136    2.016093   10.528914    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.615244    0.025412    9.991862    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.324052   -0.005948   11.119627    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.578764    1.852427   11.734495    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.696510    1.789742   11.891161    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.575862    0.014854   11.212751    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.832163    0.013501   12.355132    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.115565    1.840546   12.936872    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.254659    1.825048   12.887727    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.985543   -0.033502   12.336558    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.374145    0.006617   13.535179    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.579317    1.836356   14.087426    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.437761    1.853442   14.103764    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.202479    0.004877   13.455103    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.838243   -0.002963   14.657394    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.780838    1.843626   15.227997    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.945076    1.846242   15.269764    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.694205    0.000601   14.714803    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.032564    0.000139   15.840598    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.266507    1.847995   16.463814    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.416533    1.842315   16.367826    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.186979   -0.003156   15.825794    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.498618    0.009098   17.050540    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.743413    1.839821   17.574436    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.597761    1.804461   17.586733    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.364124   -0.012092   16.962543    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.999921   -0.024937   18.105627    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.240925    1.815257   18.681269    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.063987    1.825948   18.815190    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.812856   -0.022423   18.190525    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.180459   -0.036106   19.306611    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.428392    1.785128   19.941041    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.582919    1.818172   19.892647    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.305409   -0.003052   19.372518    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.628098   -0.026946   20.558605    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.887377    1.791476   21.210497    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.801749    1.796089   21.044359    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.852674   -0.030098   20.399653    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.191701   -0.052700   21.601314    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.387415    1.765739   22.161951    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.267198    1.804171   22.261024    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.031277   -0.035077   21.666054    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.405648   -0.110386   22.701866    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.877026    1.718826   23.486918    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.931827    2.335372   26.175243    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.508977   -0.025139   22.857222    ( 0.0000,  0.0000,  0.0000)
  48 Cu     2.986115    3.501821    8.607208    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.505742    5.522042   10.580658    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.117542    5.416762   10.502169    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.173028    3.715827    9.931687    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.376142    3.709522   11.263109    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.554766    5.569585   11.738012    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.783201    5.598515   11.851912    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.437166    3.750082   11.323589    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.859978    3.721010   12.357185    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.125923    5.554170   12.959392    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.236564    5.564630   12.893222    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.030931    3.714225   12.343327    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.345905    3.709619   13.568574    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.582042    5.560480   14.091161    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.455038    5.569666   14.113000    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.195736    3.707638   13.470064    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.828258    3.699446   14.638479    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.785619    5.553941   15.236942    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.952135    5.562709   15.295063    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.689471    3.687050   14.696559    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.026771    3.689801   15.850682    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.271719    5.526985   16.448907    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.411467    5.537763   16.379714    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.171997    3.700939   15.819937    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.499068    3.684064   17.037428    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.754699    5.533822   17.584916    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.591921    5.537351   17.583634    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.361234    3.680596   16.955825    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.000198    3.676293   18.111495    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.234486    5.535008   18.680085    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.071911    5.532508   18.762233    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.818405    3.661032   18.221552    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.175312    3.649834   19.270028    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.426140    5.511644   19.911953    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.565300    5.496235   19.866714    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.321901    3.649133   19.392448    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.649391    3.655379   20.525915    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.894923    5.529476   21.059354    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.773198    5.472187   21.019158    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.824563    3.651078   20.401348    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.151829    3.658639   21.646307    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.342022    5.419390   22.093024    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.324188    5.493365   22.181322    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.079862    3.620618   21.634909    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.443519    3.613132   22.803520    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.763937    5.502665   23.434798    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.595096    6.098936   25.493906    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.478324    3.621824   22.737442    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.317636    5.303877   26.130955    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.498220    5.490415   24.298292    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.538980    4.368022   26.966317    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.462984    0.366224   26.989743    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.462139    1.853996   24.346092    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.552748    1.598407   26.107438    ( 0.0000,  0.0000,  0.0000)
 102 Cl    11.951021    4.985233   27.258654    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.581675    1.248938   26.402307    ( 0.0000,  0.0000,  0.0000)
 104 Cl     7.094655    3.716952    8.744173    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.303582    0.170728    6.800264    ( 0.0000,  0.0000,  0.0000)
 106 Cl     3.017824    1.767851    6.817751    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.273211    5.022007    6.981533    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.254538   -0.013058    9.205702    ( 0.0000,  0.0000,  0.0000)
 109 Cl     0.711730    3.732662    9.113456    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.699280    0.981052    5.649526    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.127729    4.323768    6.180795    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.449354   -0.089255   24.361081    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.274577    6.558398    9.110902    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.415761    3.531126   24.186192    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.811508   -0.461243   23.741595    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.717292    3.325912   23.856195    ( 0.0000,  0.0000,  0.0000)
 117 Cl     4.464842    2.272063    9.767566    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.997948    5.752334    9.186031    ( 0.0000,  0.0000,  0.0000)
 119 Cl     9.924389    1.688535    9.064607    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:57:38 -8155.158925  -1.29
iter:   2 16:02:19 -8170.010945  -1.64  -1.86
iter:   3 16:07:00 -8143.854301  -2.84  -1.56
iter:   4 16:11:41 -8142.578044  -2.71  -2.16
iter:   5 16:16:24 -8142.037140  -3.18  -2.29
iter:   6 16:21:06 -8142.269327c -3.57  -2.39
iter:   7 16:25:48 -8141.541402  -3.55  -2.35
iter:   8 16:30:32 -8141.444275  -3.58  -2.59
iter:   9 16:35:18 -8141.371052c -3.77  -2.72
iter:  10 16:40:03 -8141.563714c -3.72  -2.71
iter:  11 16:44:47 -8141.425146c -4.43  -2.82
iter:  12 16:49:32 -8141.355528c -4.63  -2.96
iter:  13 16:54:16 -8141.371851c -4.81  -2.93
iter:  14 16:59:01 -8141.397442c -4.29  -3.07
iter:  15 17:03:45 -8141.368234c -5.40  -3.03
iter:  16 17:08:30 -8141.339088c -5.04  -3.19
iter:  17 17:13:14 -8141.346374c -5.63  -3.27
iter:  18 17:18:03 -8141.379946c -5.08  -3.50
iter:  19 17:22:52 -8141.352654c -5.79  -3.29
iter:  20 17:27:41 -8141.356666c -5.50  -3.55
iter:  21 17:32:30 -8141.355575c -5.95  -3.60
iter:  22 17:37:17 -8141.344334c -5.54  -3.69
iter:  23 17:42:01 -8141.346307c -6.67  -3.92
iter:  24 17:46:47 -8141.350792c -6.40  -3.97
iter:  25 17:51:33 -8141.347375c -7.36  -4.22c
iter:  26 17:56:17 -8141.348114c -6.62  -4.23c
iter:  27 18:01:01 -8141.348148c -7.07  -4.27c
iter:  28 18:05:45 -8141.349443c -7.77c -4.52c

Converged after 28 iterations.

Dipole moment: (-12.769158, 13.452569, 1.558466) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +965.166244
Potential:     -1005.444937
External:        +0.000000
XC:            -8099.095530
Entropy (-ST):   -1.285942
Local:           -1.332249
--------------------------
Free energy:   -8141.992413
Extrapolated:  -8141.349443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.75503    1.32249
  0   611      0.87594    0.73625
  0   612      0.92290    0.53401
  0   613      1.02075    0.24087

  1   610      0.66901    1.64373
  1   611      0.70011    1.54344
  1   612      0.71830    1.47621
  1   613      0.73664    1.40231


Fermi level: 0.82192

No gap

Forces in eV/Ang:
  0 Cu   -0.00193   -0.05655   -0.11024
  1 Cu    0.16892   -0.03839    0.05571
  2 Cu    0.18785   -0.02987    0.05241
  3 Cu    0.04351    0.00908   -0.04094
  4 Cu   -0.04405   -0.04437   -0.01561
  5 Cu   -0.06114    0.00610    0.00325
  6 Cu   -0.05049    0.01222   -0.05423
  7 Cu    0.01703   -0.04790    0.01527
  8 Cu   -0.07661    0.00397   -0.01008
  9 Cu    0.06358    0.01446    0.07613
 10 Cu    0.00196   -0.00867    0.08497
 11 Cu   -0.00278    0.05427   -0.02306
 12 Cu    0.01245   -0.04604    0.03992
 13 Cu   -0.01125    0.03021    0.02130
 14 Cu    0.05587   -0.01041   -0.02295
 15 Cu   -0.02454    0.00963    0.04406
 16 Cu   -0.07996   -0.02953    0.05539
 17 Cu   -0.01463    0.00556    0.00346
 18 Cu   -0.03089    0.01463    0.02423
 19 Cu   -0.00088   -0.02994    0.06283
 20 Cu   -0.05919   -0.02919   -0.03641
 21 Cu   -0.00472   -0.03429   -0.07410
 22 Cu    0.00334   -0.01755    0.05713
 23 Cu    0.00212   -0.04086    0.02063
 24 Cu   -0.00351   -0.04588   -0.02750
 25 Cu    0.01381    0.01564    0.02723
 26 Cu   -0.02076    0.08299   -0.02774
 27 Cu   -0.02784   -0.00215    0.03049
 28 Cu    0.03883    0.00955    0.03650
 29 Cu    0.01255    0.04876    0.04647
 30 Cu    0.02121   -0.01988   -0.18513
 31 Cu    0.05387   -0.00613   -0.00529
 32 Cu    0.01106   -0.03235   -0.01364
 33 Cu   -0.04617    0.06743    0.00255
 34 Cu   -0.03417    0.00083   -0.03200
 35 Cu    0.08724   -0.07696   -0.14602
 36 Cu    0.17661   -0.02496   -0.11706
 37 Cu   -0.05974   -0.03610   -0.55206
 38 Cu   -0.05587   -0.02179    0.03321
 39 Cu   -0.08035   -0.01814   -0.00999
 40 Cu   -0.11151   -0.05766    0.05893
 41 Cu    0.03194   -0.04695    0.02464
 42 Cu    0.23103    0.02549   -0.09837
 43 Cu    0.06475   -0.03322   -0.04770
 44 Cu   -0.02712    0.06949   -0.08175
 45 Cu   -0.09535    0.00478    0.05656
 46 Cu    0.04982    0.44155    0.06186
 47 Cu   -0.01998   -0.19826    0.02051
 48 Cu   -0.01808   -0.09670   -0.45919
 49 Cu    0.10462   -0.06981    0.12581
 50 Cu    0.04298    0.05029    0.00752
 51 Cu   -0.21757   -0.05382    0.04316
 52 Cu   -0.08181    0.00753    0.07638
 53 Cu   -0.03351   -0.00862    0.00314
 54 Cu   -0.09987   -0.01372   -0.10568
 55 Cu   -0.08972    0.02658    0.00719
 56 Cu   -0.01275    0.00010    0.02363
 57 Cu    0.00092   -0.02490   -0.05533
 58 Cu    0.05006    0.05248    0.06610
 59 Cu    0.03244    0.05328    0.01429
 60 Cu   -0.00021    0.00329   -0.00323
 61 Cu   -0.00225   -0.01175   -0.00069
 62 Cu   -0.01178   -0.05197   -0.04174
 63 Cu   -0.08334   -0.02747    0.09135
 64 Cu   -0.04669   -0.02144    0.05663
 65 Cu   -0.03639   -0.04126    0.00367
 66 Cu   -0.03060   -0.03178   -0.02224
 67 Cu    0.01573    0.03518    0.06210
 68 Cu   -0.01262   -0.00787   -0.03377
 69 Cu   -0.00775    0.01450   -0.03695
 70 Cu    0.04653   -0.01482    0.01483
 71 Cu    0.02415   -0.01292    0.02704
 72 Cu   -0.01731   -0.00402    0.03538
 73 Cu   -0.00800   -0.01356    0.03287
 74 Cu   -0.00393   -0.02735   -0.02706
 75 Cu   -0.02854    0.02006    0.06651
 76 Cu    0.00249   -0.02747    0.01469
 77 Cu   -0.00245   -0.05020    0.06874
 78 Cu    0.02888   -0.00002   -0.06338
 79 Cu    0.05919    0.02393   -0.15369
 80 Cu    0.01290   -0.00775    0.06265
 81 Cu   -0.01051    0.04165    0.04262
 82 Cu    0.05733    0.03595   -0.02509
 83 Cu    0.02211    0.03203   -0.08963
 84 Cu    0.13342    0.00822   -0.08990
 85 Cu    0.07605   -0.11972    0.11263
 86 Cu   -0.10774    0.00575    0.06218
 87 Cu   -0.07275   -0.05212   -0.07041
 88 Cu    0.00570   -0.00618   -0.04529
 89 Cu    0.12461    0.15336    0.10186
 90 Cu   -0.14473    0.03452    0.04299
 91 Cu    0.00744    0.03548    0.05795
 92 Cu   -0.15816    0.08572   -0.13620
 93 Cu   -0.04586   -0.08183   -0.03279
 94 Cu   -0.05665   -0.16968    0.07701
 95 Cu   -0.06249    0.38178    0.39286
 96 Cl   -0.25485    0.15743   -0.04138
 97 Cl    0.12902   -0.02522   -0.14029
 98 Cl    0.08037   -0.35907    0.19490
 99 Cl   -0.04247    0.06434    0.36026
100 Cl   -0.13863   -0.02231    0.15125
101 Cl    0.12398    0.20712   -0.09244
102 Cl    0.38287   -0.09305    0.18050
103 Cl   -0.09109   -0.12057    0.38183
104 Cl    0.10839   -0.04954    0.07091
105 Cl   -0.42772   -0.28442    0.36709
106 Cl    0.01121    0.04571   -0.13268
107 Cl    0.03580    0.18799   -0.36730
108 Cl    0.11191    0.01743    0.01510
109 Cl    0.26914   -0.05237   -0.10494
110 Cl    0.43778    0.26508   -0.36156
111 Cl    0.03177    0.00860    0.04633
112 Cl   -0.13014   -0.20736   -0.09242
113 Cl   -0.02137   -0.04079    0.08149
114 Cl   -0.06546    0.08271    0.09638
115 Cl    0.10099    0.07368    0.27908
116 Cl   -0.01428    0.12472   -0.05206
117 Cl   -0.21942   -0.01127   -0.07058
118 Cl   -0.12085    0.15419   -0.21749
119 Cl    0.04046   -0.01366   -0.15294

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |   Cl                            |  
 |    |      Clu              Cl   |  
 |    |                    Cl      |  
 |    |    CCu                     |  
 |  Cl|   Cl      Cl        Cl    Cu  
 |    |                 Cl  CCu    |  
 |    | Cl    CuCl     Cu          |  
 |    | Cu       Cu   Cu   Cu   Cu |  
 |    |    Cu    Cu Cu    Cu   Cu  |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 |    | Cu    Cu       Cu   Cu     |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu             Cu   Cu  |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |   CCu   Cu  Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 |    |  Cu   Cu       Cu   Cu     |  
 | Cu | Cu  Cu   Cu   Cu           |  
 |    |  ClCu    Cul      Cu    Cu |  
 |    |             Cu    Cu  Cl   |  
 |   CCu       Cu   Cu             |  
 |    |    CuCl      Cl            |  
 |    |      Cl        Cu  Cl      |  
 |    |                      Cl    |  
 |    |                            |  
 |    |   Cl                       |  
 |    |            Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.500811   -0.253274    7.239769    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.377923    1.884877   10.606084    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.167063    1.987421   10.479924    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.679016    0.028542    9.980161    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.335474   -0.018292   11.114491    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.559403    1.845475   11.731058    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.712063    1.792130   11.902329    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.568806    0.022105   11.195083    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.818222    0.006686   12.330660    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.122531    1.837108   12.927017    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.237882    1.818294   12.904395    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.993158   -0.034939   12.362970    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.383734    0.001200   13.538625    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.574953    1.829516   14.100319    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.433503    1.845994   14.102876    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.198403    0.008481   13.458717    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.823214   -0.008439   14.678800    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.773879    1.844991   15.241771    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.947527    1.845207   15.275874    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.691036   -0.004098   14.703578    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.026392   -0.002653   15.834279    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.269868    1.844009   16.453791    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.409281    1.835798   16.383267    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.190798   -0.007718   15.829979    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.506962    0.007913   17.047122    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.744105    1.842557   17.574203    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.586476    1.798352   17.591683    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.351761   -0.020239   16.979708    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.997608   -0.026143   18.102498    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.232782    1.815900   18.697113    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.072837    1.821726   18.793904    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.816696   -0.029123   18.178149    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.180212   -0.035993   19.321739    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.426382    1.785854   19.949246    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.580469    1.820442   19.887717    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.310726   -0.000497   19.346481    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.655989   -0.022374   20.532830    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.887882    1.780228   21.137138    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.796768    1.803613   21.074087    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.843698   -0.022901   20.402752    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.194562   -0.055570   21.572968    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.373657    1.752565   22.172351    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.288009    1.796842   22.275573    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.040763   -0.024753   21.670117    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.398407   -0.117333   22.730187    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.867353    1.709475   23.518483    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.962086    2.383133   26.319289    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.531605    0.032050   22.808980    ( 0.0000,  0.0000,  0.0000)
  48 Cu     2.960333    3.491225    8.425625    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.504361    5.509690   10.614227    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.117085    5.443039   10.475623    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.176088    3.705550    9.912371    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.379699    3.708668   11.276314    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.539633    5.567476   11.746783    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.788887    5.585889   11.853885    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.450984    3.738156   11.306150    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.860717    3.706354   12.331078    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.129391    5.542299   12.941233    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.222411    5.564039   12.909926    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.022681    3.711158   12.378613    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.353194    3.705524   13.568232    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.580317    5.556535   14.098921    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.449752    5.564457   14.107103    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.193182    3.699765   13.467513    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.819905    3.697464   14.670311    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.770966    5.549476   15.250983    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.954601    5.561287   15.297412    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.693309    3.683092   14.690159    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.030444    3.687726   15.843307    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.274224    5.519884   16.438643    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.406029    5.536861   16.390073    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.171296    3.698795   15.830791    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.506013    3.683515   17.033452    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.755704    5.529576   17.583325    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.578998    5.535575   17.594766    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.343471    3.677152   16.976706    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.988069    3.667490   18.117085    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.229190    5.526452   18.697589    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.078648    5.533746   18.748883    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.823395    3.653228   18.209558    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.171682    3.647506   19.278866    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.429423    5.513886   19.915465    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.571656    5.492276   19.852313    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.331067    3.646378   19.373524    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.673168    3.646933   20.496169    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.909665    5.526101   21.046562    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.761753    5.465010   21.038525    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.816204    3.643497   20.419729    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.136208    3.660246   21.618572    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.349301    5.438144   22.086479    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.303032    5.490085   22.177070    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.073722    3.623255   21.659439    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.432073    3.628006   22.844295    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.725883    5.509433   23.455629    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.587378    6.106194   25.641352    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.483718    3.577128   22.693695    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.309397    5.369030   26.190175    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.393165    5.508877   24.208319    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.594696    4.361660   27.114073    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.510521    0.380242   27.125399    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.370003    1.898494   24.347467    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.594903    1.655910   26.127199    ( 0.0000,  0.0000,  0.0000)
 102 Cl    11.940321    4.929270   27.284471    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.604367    1.210659   26.468537    ( 0.0000,  0.0000,  0.0000)
 104 Cl     7.087556    3.683973    8.772435    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.289309    0.131814    6.821504    ( 0.0000,  0.0000,  0.0000)
 106 Cl     2.998969    1.780002    6.685878    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.288706    5.027373    6.834200    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.346759   -0.008180    9.207475    ( 0.0000,  0.0000,  0.0000)
 109 Cl     0.706560    3.738778    9.104339    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.734622    1.013691    5.607845    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.158164    4.333122    6.212246    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.428217   -0.081587   24.427750    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.227218    6.557867    9.085905    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.385323    3.544215   24.225787    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.831717   -0.415440   23.761818    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.792241    3.352419   23.852339    ( 0.0000,  0.0000,  0.0000)
 117 Cl     4.363740    2.291478    9.731882    ( 0.0000,  0.0000,  0.0000)
 118 Cl    10.011769    5.755320    9.147660    ( 0.0000,  0.0000,  0.0000)
 119 Cl     9.948955    1.686072    9.029563    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:13:22 -8153.315820  -1.39
iter:   2 18:18:05 -8174.473450  -1.67  -1.87
iter:   3 18:22:47 -8143.577418  -2.29  -1.54
iter:   4 18:27:28 -8143.271172  -3.33  -2.35
iter:   5 18:32:09 -8143.331649c -3.66  -2.34
iter:   6 18:36:51 -8142.134265  -3.11  -2.34
iter:   7 18:41:32 -8142.134193  -4.05  -2.49
iter:   8 18:46:13 -8142.768928  -3.88  -2.43
iter:   9 18:50:56 -8142.253993  -3.55  -2.23
iter:  10 18:55:39 -8141.984002  -3.60  -2.48
iter:  11 19:00:21 -8141.824452c -4.29  -2.60
iter:  12 19:05:04 -8142.057990c -3.66  -2.69
iter:  13 19:09:45 -8141.945514c -4.03  -2.79
iter:  14 19:14:25 -8141.720613c -4.04  -2.72
iter:  15 19:19:08 -8141.700965c -4.52  -2.94
iter:  16 19:23:49 -8141.723921c -4.92  -3.05
iter:  17 19:28:31 -8141.719563c -4.88  -3.12
iter:  18 19:33:13 -8141.696524c -5.35  -3.06
iter:  19 19:37:56 -8141.681649c -5.17  -3.22
iter:  20 19:42:38 -8141.687850c -6.24  -3.20
iter:  21 19:47:21 -8141.757400c -4.78  -3.25
iter:  22 19:52:03 -8141.682893c -5.16  -3.09
iter:  23 19:56:46 -8141.696810c -5.58  -3.46
iter:  24 20:01:30 -8141.688493c -6.32  -3.66
iter:  25 20:06:15 -8141.690185c -5.57  -3.80
iter:  26 20:10:59 -8141.693775c -6.49  -4.03c
iter:  27 20:15:44 -8141.690862c -6.80  -3.98
iter:  28 20:20:28 -8141.689443c -7.03  -4.05c
iter:  29 20:25:12 -8141.689302c -7.17  -4.19c
iter:  30 20:29:57 -8141.692406c -6.63  -4.15c
iter:  31 20:34:43 -8141.690023c -7.56c -4.38c

Converged after 31 iterations.

Dipole moment: (-11.413909, 15.035656, 1.539852) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +953.015099
Potential:     -996.531281
External:        +0.000000
XC:            -8096.185452
Entropy (-ST):   -1.288268
Local:           -1.344256
--------------------------
Free energy:   -8142.334157
Extrapolated:  -8141.690023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.75556    1.30943
  0   611      0.86827    0.76109
  0   612      0.92032    0.53485
  0   613      1.01844    0.24073

  1   610      0.67786    1.60970
  1   611      0.69698    1.54611
  1   612      0.71897    1.46435
  1   613      0.73671    1.39198


Fermi level: 0.81954

No gap

Forces in eV/Ang:
  0 Cu   -0.06710    0.11124   -0.00038
  1 Cu    0.15027   -0.06347    0.01465
  2 Cu    0.12700   -0.06091    0.16252
  3 Cu   -0.02351   -0.03628    0.02770
  4 Cu   -0.04725   -0.02247   -0.01944
  5 Cu    0.03612    0.00562   -0.01354
  6 Cu   -0.07701    0.03657   -0.09820
  7 Cu   -0.04331   -0.07007   -0.05257
  8 Cu   -0.02841    0.01885   -0.00105
  9 Cu    0.04552    0.01964    0.03871
 10 Cu    0.05572   -0.00591    0.04564
 11 Cu   -0.04025    0.04902   -0.07089
 12 Cu   -0.01726   -0.04125    0.00404
 13 Cu   -0.00374    0.04267    0.02191
 14 Cu    0.06703   -0.00120   -0.05848
 15 Cu   -0.06054   -0.02606    0.01657
 16 Cu   -0.04234   -0.02222    0.02115
 17 Cu   -0.01307   -0.02301   -0.00081
 18 Cu   -0.03334    0.01228   -0.02610
 19 Cu    0.02331   -0.03743    0.06643
 20 Cu   -0.04192   -0.04037   -0.02002
 21 Cu   -0.00815   -0.03125   -0.08468
 22 Cu    0.00222   -0.01016    0.04408
 23 Cu   -0.01555   -0.03094    0.01181
 24 Cu   -0.02964   -0.06055   -0.08122
 25 Cu    0.00577   -0.00489    0.00137
 26 Cu    0.01880    0.08433   -0.01671
 27 Cu   -0.02098    0.01433    0.02849
 28 Cu    0.01515    0.00647    0.07864
 29 Cu   -0.00585    0.02680    0.03028
 30 Cu    0.04219   -0.01004   -0.19879
 31 Cu    0.07527    0.01937    0.01979
 32 Cu   -0.00249   -0.02525   -0.03449
 33 Cu    0.01764    0.07815   -0.03246
 34 Cu   -0.06941   -0.02105   -0.03503
 35 Cu    0.08089   -0.14062   -0.09812
 36 Cu    0.10975   -0.05440   -0.06714
 37 Cu    0.00909    0.04746   -0.41851
 38 Cu   -0.07334   -0.02256    0.01904
 39 Cu   -0.07085   -0.07228    0.01029
 40 Cu   -0.13622   -0.06418    0.14603
 41 Cu    0.09974    0.05853    0.12297
 42 Cu    0.21797    0.07069   -0.14390
 43 Cu    0.02490   -0.11138    0.01377
 44 Cu   -0.00187    0.03282   -0.08865
 45 Cu   -0.13085    0.03884    0.07811
 46 Cu    0.09974   -0.06988   -0.08728
 47 Cu   -0.10324   -0.27911    0.19436
 48 Cu   -0.01721   -0.10641   -0.46818
 49 Cu    0.06600    0.01086    0.01014
 50 Cu    0.03769    0.05561    0.03102
 51 Cu   -0.07983    0.03202    0.09210
 52 Cu   -0.10441   -0.00834   -0.00980
 53 Cu    0.02496   -0.02236   -0.08256
 54 Cu   -0.09283    0.01128   -0.07715
 55 Cu   -0.13651   -0.04702   -0.07300
 56 Cu   -0.02937    0.03251    0.04999
 57 Cu   -0.00041    0.00308   -0.02769
 58 Cu    0.07697    0.05971    0.06302
 59 Cu    0.02265    0.01915   -0.01505
 60 Cu   -0.01239    0.00224   -0.00827
 61 Cu    0.00395   -0.00838    0.01662
 62 Cu   -0.01134   -0.04695   -0.05944
 63 Cu   -0.11151   -0.02024    0.11791
 64 Cu   -0.05353   -0.02623   -0.00684
 65 Cu   -0.01057   -0.03904   -0.01838
 66 Cu   -0.02621   -0.05359   -0.06459
 67 Cu    0.01432    0.03356    0.03602
 68 Cu   -0.04292   -0.01343   -0.01261
 69 Cu   -0.00577    0.02765   -0.03179
 70 Cu    0.03470   -0.02791    0.03459
 71 Cu    0.02453   -0.01889   -0.01918
 72 Cu   -0.02611   -0.00431    0.00300
 73 Cu   -0.01184   -0.01426    0.00724
 74 Cu    0.04429   -0.02749   -0.04490
 75 Cu    0.01285    0.02714    0.03906
 76 Cu    0.01961    0.00847    0.01620
 77 Cu   -0.00572   -0.02504    0.06248
 78 Cu    0.03477   -0.01703   -0.03959
 79 Cu    0.07618    0.05687   -0.15057
 80 Cu   -0.01886   -0.01631    0.10920
 81 Cu   -0.01657    0.01315    0.05901
 82 Cu    0.01925    0.05463    0.02083
 83 Cu    0.00556    0.06546   -0.05033
 84 Cu    0.06612    0.02948    0.00851
 85 Cu    0.04135   -0.09989    0.07287
 86 Cu   -0.05938    0.03609    0.09269
 87 Cu   -0.08312   -0.01717   -0.06383
 88 Cu    0.07181   -0.03530    0.02671
 89 Cu    0.12931    0.14758    0.19115
 90 Cu   -0.08085    0.05896    0.03909
 91 Cu    0.00908    0.02802    0.05828
 92 Cu   -0.05692    0.06951   -0.17768
 93 Cu   -0.06568   -0.04656   -0.01893
 94 Cu    0.04816   -0.20881   -0.06559
 95 Cu   -0.10598    0.43690    0.41231
 96 Cl   -0.19823    0.18570   -0.03671
 97 Cl    0.04787    0.04475   -0.01310
 98 Cl    0.02012    0.07866    0.21530
 99 Cl   -0.04506    0.16104    0.20447
100 Cl   -0.08348   -0.15685    0.15759
101 Cl    0.19169    0.13676   -0.12131
102 Cl    0.35778   -0.09664    0.14822
103 Cl   -0.14477   -0.02552    0.33872
104 Cl   -0.00073   -0.00904   -0.02091
105 Cl    0.58928    0.33533   -0.47694
106 Cl    0.03053   -0.03912   -0.11041
107 Cl    0.03492    0.10238   -0.39443
108 Cl    0.01988   -0.04371    0.14607
109 Cl    0.45183   -0.05480    0.01575
110 Cl   -0.60117   -0.34904    0.51828
111 Cl    0.03686   -0.00760    0.02809
112 Cl   -0.08979   -0.19471   -0.13955
113 Cl    0.05746   -0.05727    0.17661
114 Cl   -0.02106    0.03107    0.04011
115 Cl    0.06740    0.00899    0.18989
116 Cl   -0.17306    0.09456   -0.13637
117 Cl   -0.19535    0.07431    0.06637
118 Cl   -0.12409    0.06095   -0.15471
119 Cl    0.06180    0.03664   -0.12735

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |   Cl                            |  
 |    |      Clu              Cl   |  
 |    |                    Cl      |  
 |    |   CllCu                    |  
 |  Cl|           Cl         Cl   Cu  
 |    |                 Cl  CCu    |  
 |    | CCl   CCl      Cu          |  
 |    | Cu       Cu    Cu  Cu   Cu |  
 |    |    Cu    Cu Cu    Cu   Cu  |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 |    | Cu    Cu       Cu   Cu     |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |   Cu    Cu  Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 |    |  Cu   Cu       Cu   Cu     |  
 | Cu | Cu       Cu   Cu  Cu       |  
 |    |   CCu    Cul      Cu    Cu |  
 |    |             Cu    Cu  Cl   |  
 |   CCu       Cu   Cu             |  
 |    |      Cl      Cl            |  
 |    |    CuCl        Cu  Cl      |  
 |    |                      Cl    |  
 |    |                            |  
 |    |   Cl                       |  
 |    |            Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.517943   -0.246959    7.078609    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.395011    1.880737   10.627324    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.185256    1.956722   10.455760    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.730705    0.031768    9.968931    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.340675   -0.031631   11.106913    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.541824    1.839180   11.729588    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.723298    1.796395   11.904986    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.561581    0.025932   11.181554    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.804558    0.001619   12.309790    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.131162    1.837171   12.927308    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.225443    1.812619   12.921989    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.996539   -0.030644   12.382509    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.390615   -0.006242   13.542361    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.570686    1.826220   14.112495    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.434107    1.838367   14.100307    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.191156    0.010348   13.464428    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.806290   -0.014901   14.701267    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.767690    1.845549   15.255981    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.945547    1.845234   15.283146    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.687474   -0.011888   14.698499    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.018503   -0.007742   15.826932    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.271964    1.837527   16.437119    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.403473    1.828545   16.400818    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.192753   -0.014191   15.834994    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.512713    0.001549   17.038473    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.745347    1.843971   17.575085    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.577327    1.799585   17.593562    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.338937   -0.027078   16.997972    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.997391   -0.026905   18.104285    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.225444    1.818382   18.711958    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.085868    1.817353   18.756281    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.826995   -0.033903   18.165591    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.179740   -0.036969   19.328800    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.424820    1.794455   19.950245    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.574406    1.819765   19.879746    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.323385   -0.011120   19.315427    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.691425   -0.022372   20.502240    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.892539    1.776578   21.034009    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.784299    1.809622   21.097590    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.831112   -0.021584   20.404419    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.185923   -0.064823   21.559695    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.368305    1.742396   22.187171    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.322531    1.798179   22.278439    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.053245   -0.021557   21.668102    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.391943   -0.120546   22.747366    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.846308    1.703393   23.552374    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.997448    2.416793   26.426155    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.539513    0.060931   22.780812    ( 0.0000,  0.0000,  0.0000)
  48 Cu     2.944881    3.471687    8.227183    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.508332    5.499540   10.641427    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.120076    5.470248   10.456953    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.170677    3.700085    9.904409    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.374476    3.707802   11.285929    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.525473    5.564847   11.750731    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.787820    5.578628   11.846421    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.450550    3.724906   11.285376    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.858283    3.696275   12.315943    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.130233    5.530232   12.924611    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.214023    5.568245   12.929091    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.018375    3.708729   12.409217    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.358353    3.702307   13.569197    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.578949    5.552858   14.105401    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.443379    5.557899   14.099532    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.184595    3.691725   13.473429    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.809532    3.694692   14.700101    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.756964    5.542653   15.263466    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.952906    5.555967   15.297338    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.696434    3.682856   14.690891    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.031576    3.685612   15.833491    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.275477    5.516046   16.426814    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.404366    5.534275   16.401835    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.172033    3.695619   15.841112    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.510566    3.683512   17.031057    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.755812    5.524354   17.583057    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.570130    5.531534   17.600600    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.328318    3.676493   16.999048    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.978937    3.659660   18.122722    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.225969    5.516263   18.716550    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.087990    5.533403   18.734320    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.834776    3.651048   18.183574    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.166630    3.645242   19.293450    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.430134    5.516785   19.921405    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.581185    5.492450   19.841248    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.341280    3.649854   19.350885    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.698879    3.641702   20.471041    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.927738    5.513823   21.042844    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.748077    5.461928   21.059143    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.804755    3.636401   20.430476    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.129819    3.658141   21.595077    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.366563    5.472306   22.096505    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.275072    5.491539   22.177892    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.065958    3.629537   21.683779    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.412172    3.645989   22.858370    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.692630    5.508168   23.471862    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.604711    6.077934   25.777035    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.476157    3.562175   22.685917    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.299211    5.438273   26.246315    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.317336    5.535834   24.158765    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.643498    4.361877   27.255524    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.548080    0.410097   27.256622    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.286590    1.919662   24.359019    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.639320    1.723516   26.126570    ( 0.0000,  0.0000,  0.0000)
 102 Cl    11.954603    4.877809   27.307662    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.611527    1.165652   26.566455    ( 0.0000,  0.0000,  0.0000)
 104 Cl     7.083069    3.654630    8.794725    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.330849    0.130490    6.796344    ( 0.0000,  0.0000,  0.0000)
 106 Cl     2.988207    1.787865    6.569357    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.306451    5.044445    6.675468    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.426853   -0.008679    9.219365    ( 0.0000,  0.0000,  0.0000)
 109 Cl     0.730842    3.739342    9.097733    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.708914    1.008439    5.621697    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.186134    4.339930    6.240974    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.401094   -0.096147   24.466312    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.194645    6.550271    9.078911    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.356287    3.558559   24.266117    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.833922   -0.363294   23.786392    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.836124    3.386625   23.836289    ( 0.0000,  0.0000,  0.0000)
 117 Cl     4.267911    2.311669    9.702069    ( 0.0000,  0.0000,  0.0000)
 118 Cl    10.006258    5.761614    9.097079    ( 0.0000,  0.0000,  0.0000)
 119 Cl     9.973163    1.688903    8.987939    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:42:24 -8151.625861  -1.44
iter:   2 20:47:07 -8154.374348  -1.76  -1.87
iter:   3 20:51:50 -8143.307900  -2.58  -1.74
iter:   4 20:56:33 -8143.000743  -3.30  -2.37
iter:   5 21:01:16 -8143.411903c -3.35  -2.41
iter:   6 21:05:59 -8142.232918  -3.39  -2.31
iter:   7 21:10:43 -8142.134771  -3.73  -2.66
iter:   8 21:15:25 -8142.170985c -4.17  -2.65
iter:   9 21:20:08 -8142.045927c -3.88  -2.74
iter:  10 21:24:49 -8142.053024c -4.44  -2.91
iter:  11 21:29:30 -8142.186122c -4.31  -2.94
iter:  12 21:34:12 -8142.041608c -4.33  -2.79
iter:  13 21:38:53 -8142.104772c -4.38  -2.90
iter:  14 21:43:34 -8142.070066c -5.07  -3.10
iter:  15 21:48:16 -8142.036108c -5.19  -3.19
iter:  16 21:52:56 -8142.036345c -5.68  -3.57
iter:  17 21:57:37 -8142.030937c -5.76  -3.61
iter:  18 22:02:18 -8142.044074c -5.86  -3.60
iter:  19 22:06:58 -8142.035945c -6.48  -3.66
iter:  20 22:11:38 -8142.039664c -6.36  -3.78
iter:  21 22:16:19 -8142.032480c -6.16  -3.79
iter:  22 22:21:01 -8142.035506c -6.70  -3.91
iter:  23 22:25:42 -8142.038681c -6.35  -4.03c
iter:  24 22:30:23 -8142.033130c -6.79  -4.02c
iter:  25 22:35:04 -8142.033868c -7.26  -4.36c
iter:  26 22:39:45 -8142.034120c -7.43c -4.55c

Converged after 26 iterations.

Dipole moment: (-10.450592, 19.189446, 1.408408) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +946.659794
Potential:     -991.947074
External:        +0.000000
XC:            -8094.750501
Entropy (-ST):   -1.282108
Local:           -1.355286
--------------------------
Free energy:   -8142.675174
Extrapolated:  -8142.034120

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.76551    1.29896
  0   611      0.87232    0.77805
  0   612      0.92962    0.52834
  0   613      1.02436    0.24439

  1   610      0.69277    1.58633
  1   611      0.70305    1.55160
  1   612      0.72571    1.46788
  1   613      0.74850    1.37428


Fermi level: 0.82718

No gap

Forces in eV/Ang:
  0 Cu   -0.08733    0.12634    0.09700
  1 Cu    0.09499   -0.03900   -0.00831
  2 Cu    0.04670   -0.05196    0.24088
  3 Cu   -0.03397   -0.03799    0.08551
  4 Cu   -0.04762    0.01316    0.00252
  5 Cu    0.13580    0.01134   -0.02500
  6 Cu   -0.08567    0.03202   -0.06677
  7 Cu   -0.09621   -0.04922   -0.05754
  8 Cu    0.02185    0.02300    0.02311
  9 Cu   -0.00828    0.00900   -0.00768
 10 Cu    0.08416    0.00226   -0.01164
 11 Cu   -0.06391    0.02361   -0.07921
 12 Cu   -0.04502   -0.00919   -0.03491
 13 Cu    0.00434    0.03093    0.02124
 14 Cu    0.04694    0.00620   -0.07317
 15 Cu   -0.06755   -0.06112   -0.02119
 16 Cu    0.01428   -0.00344   -0.01612
 17 Cu   -0.00534   -0.05174   -0.00259
 18 Cu   -0.02615   -0.00065   -0.07660
 19 Cu    0.03666   -0.03190    0.02771
 20 Cu   -0.00117   -0.03768    0.00356
 21 Cu   -0.00283   -0.02269   -0.08340
 22 Cu    0.00080    0.00070    0.01223
 23 Cu   -0.03608   -0.00981   -0.00405
 24 Cu   -0.03497   -0.06492   -0.12670
 25 Cu   -0.00296   -0.03228   -0.02427
 26 Cu    0.05278    0.05812   -0.00919
 27 Cu   -0.00101    0.01905    0.01420
 28 Cu   -0.01836   -0.00581    0.09217
 29 Cu   -0.03228   -0.01017    0.01013
 30 Cu    0.07836    0.01151   -0.17117
 31 Cu    0.07082    0.03260    0.01898
 32 Cu   -0.02190   -0.01363   -0.03883
 33 Cu    0.08174    0.05559   -0.07325
 34 Cu   -0.08248   -0.05291   -0.01547
 35 Cu    0.02781   -0.16486    0.02100
 36 Cu   -0.03296   -0.04375    0.05523
 37 Cu    0.11517    0.08525    0.01303
 38 Cu   -0.04183   -0.03003    0.01780
 39 Cu   -0.05258   -0.08151    0.03578
 40 Cu   -0.02869   -0.00160    0.11904
 41 Cu    0.11090    0.13333    0.13997
 42 Cu    0.06329    0.07617   -0.15157
 43 Cu   -0.02292   -0.14847    0.06875
 44 Cu   -0.01692    0.02741   -0.06065
 45 Cu   -0.11708    0.05390    0.05820
 46 Cu    0.13481   -0.33173   -0.19349
 47 Cu   -0.14548   -0.16549    0.16922
 48 Cu    0.00124   -0.06621   -0.37115
 49 Cu    0.00425    0.04589   -0.07008
 50 Cu    0.02242    0.01147    0.04747
 51 Cu    0.06153    0.07595    0.10191
 52 Cu   -0.08129   -0.02433   -0.07151
 53 Cu    0.08109   -0.02843   -0.13024
 54 Cu   -0.06095    0.02427   -0.01212
 55 Cu   -0.11504   -0.07800   -0.11857
 56 Cu   -0.04754    0.06078    0.05294
 57 Cu   -0.01143    0.02060    0.00260
 58 Cu    0.07131    0.02634    0.02158
 59 Cu   -0.01607   -0.00529   -0.05044
 60 Cu   -0.01189    0.00367   -0.02740
 61 Cu    0.00637    0.00258    0.02665
 62 Cu   -0.01081   -0.02443   -0.06578
 63 Cu   -0.08906    0.00090    0.08275
 64 Cu   -0.03872   -0.02593   -0.06618
 65 Cu    0.02352   -0.01754   -0.03216
 66 Cu   -0.01799   -0.05933   -0.09203
 67 Cu    0.00229    0.01439   -0.01046
 68 Cu   -0.05650   -0.01729    0.01148
 69 Cu   -0.00153    0.03739   -0.01838
 70 Cu    0.00636   -0.02803    0.04265
 71 Cu    0.00536   -0.02320   -0.06119
 72 Cu   -0.02104   -0.00018   -0.04918
 73 Cu   -0.01179   -0.01447   -0.03865
 74 Cu    0.08142   -0.02078   -0.04018
 75 Cu    0.04813    0.02196   -0.00212
 76 Cu    0.03743    0.04506    0.01508
 77 Cu   -0.01542    0.01081    0.04142
 78 Cu    0.04585   -0.03700   -0.00983
 79 Cu    0.05299    0.07513   -0.08400
 80 Cu   -0.04830   -0.00247    0.11956
 81 Cu   -0.00741   -0.03346    0.04116
 82 Cu   -0.03547    0.04356    0.08395
 83 Cu   -0.02064    0.09046   -0.01327
 84 Cu   -0.04590    0.04293    0.12260
 85 Cu   -0.02108   -0.02473    0.00334
 86 Cu    0.03659    0.05224    0.08478
 87 Cu   -0.04193    0.05701    0.01197
 88 Cu    0.09715   -0.03933    0.05872
 89 Cu    0.07820   -0.01107    0.17017
 90 Cu    0.01099    0.06443    0.02529
 91 Cu    0.00673    0.03201    0.03557
 92 Cu    0.04429    0.04060   -0.18054
 93 Cu   -0.06339   -0.00253    0.00214
 94 Cu    0.10467    0.01033   -0.07910
 95 Cu   -0.07778    0.26110    0.28195
 96 Cl    0.19042    0.06984    0.17070
 97 Cl   -0.00379    0.05235    0.11421
 98 Cl   -0.03844    0.24676    0.23563
 99 Cl   -0.08207    0.00796   -0.03794
100 Cl   -0.00122   -0.20913    0.08960
101 Cl    0.22177    0.03587   -0.10957
102 Cl   -0.01551    0.04368   -0.09403
103 Cl   -0.17400    0.09109    0.22582
104 Cl   -0.11786    0.01553   -0.09684
105 Cl   -0.10423   -0.06699    0.05396
106 Cl    0.04297   -0.09162   -0.16608
107 Cl    0.04991    0.03922   -0.33835
108 Cl   -0.06102   -0.10095    0.17051
109 Cl    0.54034   -0.02150    0.13246
110 Cl    0.06111    0.04441   -0.05793
111 Cl    0.03146   -0.00472    0.00003
112 Cl   -0.05448   -0.12872   -0.13055
113 Cl    0.05195   -0.09026    0.19492
114 Cl   -0.01173   -0.04038    0.01749
115 Cl    0.03475   -0.02006    0.14011
116 Cl   -0.29769    0.08530   -0.15595
117 Cl   -0.17204    0.17297    0.06446
118 Cl   -0.07739   -0.08640   -0.08607
119 Cl    0.06542    0.09735   -0.05855

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |   Cl                            |  
 |    |      Clu              Cl   |  
 |    |                    Cl      |  
 |    |   CllCu                    |  
 |  Cl|           Cl         Cl   Cu  
 |    |                 Cl  CCu    |  
 |    | CCl   CCl      Cu          |  
 |    | Cu       Cu    Cu Cu   CCu |  
 |    |    Cu    Cu Cu    Cu   Cu  |  
 |   CCu   Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu   Cu     |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |   CCu   Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 |    |  Cu   Cu       Cu   Cu     |  
 | Cu | Cu       Cu   Cu  Cu       |  
 |    |   CCu    Cul      Cu    Cu |  
 |    |             Cu    Cu  Cl   |  
 |    Cu       Cu   Cu             |  
 |    |      ClCu    Cl            |  
 |    |    Cu          Cu  Cl      |  
 |    |      Cl              Cl    |  
 |    |                            |  
 |    |   Cl                       |  
 |    |            Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.508579   -0.220700    7.032598    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.427274    1.874344   10.640876    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.211574    1.934068   10.485929    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.750474    0.038273    9.963334    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.332504   -0.039662   11.100718    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.539767    1.836577   11.731282    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.725072    1.800536   11.897578    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.552693    0.027678   11.183607    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.798473    0.000655   12.304412    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.133731    1.841310   12.941515    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.224232    1.811602   12.931657    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.991104   -0.020485   12.386515    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.389010   -0.011070   13.542702    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.568084    1.827676   14.120524    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.440005    1.832813   14.095757    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.181874    0.006139   13.468674    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.795742   -0.019275   14.716840    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.765506    1.842537   15.266941    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.937168    1.845540   15.286845    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.684469   -0.021868   14.700311    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.013888   -0.014445   15.821848    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.272287    1.829040   16.413674    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.401830    1.822953   16.413892    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.189148   -0.020202   15.838573    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.513459   -0.012213   17.019773    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.746510    1.840396   17.576088    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.576489    1.810316   17.589442    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.331231   -0.030294   17.011389    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.997946   -0.028090   18.113743    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.219263    1.819842   18.719481    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.106513    1.816351   18.704359    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.844197   -0.034143   18.154223    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.177551   -0.038876   19.320526    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.428511    1.811111   19.935631    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.564409    1.810656   19.871688    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.337982   -0.041361   19.298523    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.715520   -0.026025   20.485474    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.913396    1.784625   20.957089    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.767706    1.808989   21.104971    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.816369   -0.028318   20.403808    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.180151   -0.071976   21.562478    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.375890    1.744897   22.201392    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.351228    1.812212   22.261288    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.064778   -0.030900   21.658908    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.381978   -0.112384   22.744775    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.815302    1.703997   23.576544    ( 0.0000,  0.0000,  0.0000)
  46 Cu     4.032277    2.419622   26.433222    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.518858    0.058773   22.776466    ( 0.0000,  0.0000,  0.0000)
  48 Cu     2.954828    3.450179    8.061947    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.515890    5.492820   10.648843    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.126386    5.484860   10.457892    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.160178    3.702623    9.916445    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.360281    3.706113   11.284128    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.521107    5.562392   11.745077    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.777736    5.582968   11.830554    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.429928    3.712408   11.262231    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.849624    3.699052   12.323381    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.124597    5.521915   12.917301    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.215882    5.574370   12.941665    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.017310    3.708386   12.419162    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.359353    3.701666   13.569882    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.578305    5.552032   14.107672    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.436935    5.553236   14.091162    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.172612    3.688088   13.486164    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.800707    3.691394   14.714226    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.750834    5.536142   15.269316    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.944969    5.545725   15.291913    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.695841    3.686935   14.699705    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.028181    3.683741   15.823865    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.274545    5.519805   16.416912    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.406986    5.530358   16.412684    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.172464    3.691081   15.845017    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.510800    3.685105   17.027114    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.754414    5.518707   17.580535    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.572815    5.525335   17.597406    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.323860    3.679794   17.014391    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.979174    3.658246   18.126775    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.226145    5.509084   18.731007    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.100834    5.528523   18.723967    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.850164    3.660011   18.148383    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.158652    3.646514   19.312714    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.428051    5.515522   19.926053    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.588677    5.496811   19.845490    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.347644    3.664938   19.329690    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.711376    3.644001   20.468629    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.939680    5.498017   21.049742    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.744415    5.466810   21.073511    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.798107    3.641744   20.436651    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.138552    3.652061   21.584611    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.386924    5.494298   22.118627    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.250098    5.499154   22.187220    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.056718    3.642137   21.698375    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.390489    3.662335   22.822432    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.678435    5.496787   23.477250    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.658318    6.023630   25.835892    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.456746    3.582319   22.734986    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.316695    5.471261   26.296397    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.307960    5.555741   24.204318    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.662323    4.354264   27.350594    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.550079    0.447668   27.332100    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.249387    1.895847   24.375494    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.679956    1.781206   26.094335    ( 0.0000,  0.0000,  0.0000)
 102 Cl    11.982682    4.875520   27.302918    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.584727    1.131113   26.681632    ( 0.0000,  0.0000,  0.0000)
 104 Cl     7.075733    3.640197    8.797138    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.326598    0.116983    6.800594    ( 0.0000,  0.0000,  0.0000)
 106 Cl     2.996407    1.777614    6.505742    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.324243    5.065667    6.548770    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.457528   -0.020982    9.237995    ( 0.0000,  0.0000,  0.0000)
 109 Cl     0.800545    3.734903    9.105691    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.712114    1.015167    5.617349    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.201524    4.341545    6.254056    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.373915   -0.140088   24.448235    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.192342    6.528261    9.102634    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.336718    3.565829   24.297483    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.813581   -0.316132   23.833831    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.804430    3.426822   23.805851    ( 0.0000,  0.0000,  0.0000)
 117 Cl     4.212111    2.335004    9.684185    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.974907    5.759833    9.042406    ( 0.0000,  0.0000,  0.0000)
 119 Cl     9.988281    1.704989    8.954839    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:47:23 -8148.288399  -1.67
iter:   2 22:52:05 -8149.411303  -2.00  -2.01
iter:   3 22:56:47 -8143.492794  -2.60  -1.91
iter:   4 23:01:28 -8143.601610  -3.36  -2.43
iter:   5 23:06:09 -8143.114186c -3.61  -2.38
iter:   6 23:10:51 -8142.616847  -3.81  -2.51
iter:   7 23:15:32 -8142.462105  -3.48  -2.65
iter:   8 23:20:14 -8142.581153c -3.85  -2.71
iter:   9 23:24:54 -8142.536606c -3.70  -2.69
iter:  10 23:29:35 -8142.400109c -5.07  -2.77
iter:  11 23:34:16 -8142.354559c -4.39  -2.91
iter:  12 23:38:57 -8142.343909c -4.36  -2.76
iter:  13 23:43:38 -8142.352967c -4.81  -3.14
iter:  14 23:48:21 -8142.350255c -4.85  -3.02
iter:  15 23:53:03 -8142.330292c -5.55  -3.20
iter:  16 23:57:45 -8142.336987c -4.81  -3.30
iter:  17 00:02:27 -8142.318615c -5.38  -3.46
iter:  18 00:07:09 -8142.322255c -5.98  -3.54
iter:  19 00:11:51 -8142.321664c -6.00  -3.51
iter:  20 00:16:32 -8142.333918c -5.96  -3.75
iter:  21 00:21:13 -8142.328753c -7.12  -3.70
iter:  22 00:25:56 -8142.319884c -6.16  -3.82
iter:  23 00:30:40 -8142.325678c -6.53  -3.75
iter:  24 00:35:24 -8142.327393c -6.77  -4.14c
iter:  25 00:40:08 -8142.323743c -6.85  -4.25c
iter:  26 00:44:52 -8142.326014c -7.54c -4.26c

Converged after 26 iterations.

Dipole moment: (-9.323229, 27.895344, 1.317967) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +941.754043
Potential:     -988.408032
External:        +0.000000
XC:            -8093.668916
Entropy (-ST):   -1.274731
Local:           -1.365743
--------------------------
Free energy:   -8142.963379
Extrapolated:  -8142.326014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.76435    1.29347
  0   611      0.86747    0.78995
  0   612      0.93085    0.51452
  0   613      1.02037    0.24791

  1   610      0.68989    1.58803
  1   611      0.70009    1.55368
  1   612      0.72728    1.45240
  1   613      0.75448    1.33792


Fermi level: 0.82482

No gap

Forces in eV/Ang:
  0 Cu   -0.01977   -0.38576    0.13353
  1 Cu   -0.00061    0.00409   -0.01310
  2 Cu   -0.05624    0.06932    0.15571
  3 Cu    0.06801   -0.03762    0.05231
  4 Cu   -0.02074    0.04332    0.01823
  5 Cu    0.17657    0.01782   -0.02144
  6 Cu   -0.05725    0.00109    0.02704
  7 Cu   -0.09704    0.00495   -0.01545
  8 Cu    0.04630    0.00749    0.02841
  9 Cu   -0.06158   -0.00812   -0.06708
 10 Cu    0.05638    0.00715   -0.04585
 11 Cu   -0.05187   -0.02531   -0.04539
 12 Cu   -0.05824    0.02115   -0.05136
 13 Cu    0.00115    0.00800   -0.00584
 14 Cu    0.01107    0.00976   -0.06559
 15 Cu   -0.02230   -0.06155   -0.05070
 16 Cu    0.04915    0.01013   -0.04545
 17 Cu    0.00303   -0.05413   -0.02029
 18 Cu   -0.00488   -0.01921   -0.09205
 19 Cu    0.02858   -0.01287   -0.04848
 20 Cu    0.04422   -0.02135    0.01169
 21 Cu    0.01683   -0.00558   -0.06029
 22 Cu   -0.00755    0.01636   -0.00701
 23 Cu   -0.04416    0.00622   -0.01281
 24 Cu   -0.02645   -0.03894   -0.07845
 25 Cu    0.00543   -0.05437   -0.00013
 26 Cu    0.05681    0.01731   -0.00972
 27 Cu    0.02883    0.00810   -0.01820
 28 Cu   -0.03177   -0.02383    0.06309
 29 Cu   -0.03581   -0.00688    0.01832
 30 Cu    0.04368    0.01339   -0.02310
 31 Cu    0.01163    0.01930    0.02067
 32 Cu   -0.03890   -0.00483    0.00508
 33 Cu    0.07054   -0.01202   -0.05050
 34 Cu   -0.02456   -0.03554    0.03240
 35 Cu    0.00458   -0.04480    0.09363
 36 Cu   -0.13530    0.00835    0.11442
 37 Cu    0.11365    0.07102    0.34032
 38 Cu    0.01512   -0.02313    0.02580
 39 Cu    0.00460   -0.04137    0.10917
 40 Cu    0.03993    0.07526    0.06782
 41 Cu    0.05626    0.07368    0.05703
 42 Cu   -0.11812    0.00962   -0.12436
 43 Cu   -0.09287   -0.09796    0.08829
 44 Cu    0.01638    0.02574    0.01040
 45 Cu   -0.07123    0.06164   -0.00416
 46 Cu    0.11628   -0.14054   -0.10760
 47 Cu   -0.08238   -0.04586    0.04093
 48 Cu    0.01888    0.09371   -0.20436
 49 Cu   -0.06998    0.03635   -0.04374
 50 Cu    0.00512   -0.05093    0.03284
 51 Cu    0.09228    0.05392    0.04159
 52 Cu   -0.01430   -0.02679   -0.04738
 53 Cu    0.10052   -0.01553   -0.11688
 54 Cu   -0.00654    0.01076    0.07691
 55 Cu   -0.01465   -0.04750   -0.10452
 56 Cu   -0.04636    0.04582    0.00726
 57 Cu   -0.03871    0.02095   -0.00436
 58 Cu    0.03363   -0.03000   -0.03987
 59 Cu   -0.04961   -0.00811   -0.04132
 60 Cu   -0.01960    0.00274   -0.07906
 61 Cu   -0.00972    0.00306    0.01265
 62 Cu    0.00308    0.00247   -0.04905
 63 Cu   -0.01334    0.01746   -0.00799
 64 Cu   -0.00985   -0.01712   -0.09050
 65 Cu    0.04381    0.00764   -0.03812
 66 Cu   -0.00681   -0.02950   -0.08952
 67 Cu   -0.00585   -0.01544   -0.06095
 68 Cu   -0.02965   -0.01100    0.01826
 69 Cu    0.01156    0.02742   -0.00672
 70 Cu   -0.03124   -0.01640    0.02346
 71 Cu   -0.02698   -0.02039   -0.07158
 72 Cu   -0.00742    0.00072   -0.08467
 73 Cu   -0.01273   -0.00222   -0.05579
 74 Cu    0.07832   -0.00593   -0.01540
 75 Cu    0.05655   -0.00145   -0.03046
 76 Cu    0.03311    0.04272    0.03361
 77 Cu   -0.02280    0.02916    0.00647
 78 Cu    0.04390   -0.02702    0.00550
 79 Cu   -0.02101    0.04655    0.04980
 80 Cu   -0.01902    0.01916    0.06806
 81 Cu    0.01252   -0.05040    0.01442
 82 Cu   -0.07532    0.01367    0.09923
 83 Cu   -0.03796    0.02554    0.02601
 84 Cu   -0.12010    0.02709    0.13648
 85 Cu   -0.06416    0.04203   -0.03612
 86 Cu    0.07553    0.06315    0.02274
 87 Cu    0.02262    0.03928    0.01144
 88 Cu    0.11035   -0.04157    0.00356
 89 Cu    0.04418   -0.04660    0.14927
 90 Cu    0.08592    0.05624    0.00584
 91 Cu    0.00427    0.02507   -0.00352
 92 Cu    0.06639   -0.02152   -0.05885
 93 Cu   -0.04747    0.02025   -0.00689
 94 Cu    0.04955    0.27951    0.14926
 95 Cu    0.00978    0.05414    0.07781
 96 Cl    0.11244    0.08706    0.11301
 97 Cl   -0.01959    0.00837    0.06549
 98 Cl   -0.03192    0.06537    0.14048
 99 Cl   -0.13123   -0.28713   -0.17677
100 Cl    0.00558   -0.10393    0.03958
101 Cl    0.07229   -0.01507   -0.07921
102 Cl    0.04176    0.02725   -0.03793
103 Cl   -0.04254    0.14245    0.10175
104 Cl   -0.13510   -0.04338    0.01511
105 Cl    0.10734    0.07556   -0.13043
106 Cl   -0.03734    0.09556   -0.38133
107 Cl    0.07198    0.15442   -0.20912
108 Cl   -0.10167   -0.08551    0.10432
109 Cl    0.43678    0.01454    0.15925
110 Cl   -0.16147   -0.09464    0.13039
111 Cl    0.03879   -0.00517   -0.01873
112 Cl    0.00133   -0.02376   -0.06078
113 Cl    0.00743   -0.09073    0.14350
114 Cl    0.02199   -0.10311    0.01889
115 Cl   -0.00410   -0.04186   -0.01475
116 Cl   -0.24918    0.07890   -0.04962
117 Cl   -0.15058    0.18789    0.01653
118 Cl   -0.01438   -0.14607   -0.02537
119 Cl    0.03455    0.08285    0.05206

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |   Cl      Cl                    |  
 |    |       Cu              Cl   |  
 |    |                    Cl      |  
 |  Cl|   CllCu                    |  
 |    |           Cl         Cl   Cu  
 |    |                 Cl  CCu    |  
 |    | CCl   CCl      Cu          |  
 |    | Cu       Cu    Cu Cu   CCu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |   CCu   Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu   Cu     |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |   CCu   Cu       Cu    Cu   Cu  |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu             Cu   Cu  
 |    | Cu    Cu       Cu   Cu     |  
 | Cu | Cu       Cu   Cu           |  
 |    |   CCu    Cul      Cu    Cu |  
 |    |                   Cu  Cl   |  
 |    Cu       Cu   Cu             |  
 |    |      ClCu    Cl            |  
 |    |    Cu          Cu  Cl      |  
 |    |      Cl              Cl    |  
 |    |                            |  
 |    |   Cl                       |  
 |    |            Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.515068   -0.238090    6.920992    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.446111    1.869695   10.657423    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.227089    1.916643   10.497881    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.797996    0.035740    9.968485    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.329845   -0.042985   11.100861    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.557733    1.835355   11.723123    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.715327    1.804070   11.901656    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.528439    0.027499   11.172425    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.792146   -0.000066   12.293585    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.131964    1.837895   12.929564    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.228476    1.808224   12.938828    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.985126   -0.018877   12.389339    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.385339   -0.013804   13.534605    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.565959    1.827872   14.130564    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.445315    1.828811   14.079104    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.168817   -0.004812   13.464273    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.789802   -0.023134   14.726577    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.760115    1.832035   15.273424    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.934960    1.843115   15.272553    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.689553   -0.030264   14.692572    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.012577   -0.023603   15.818116    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.275648    1.821920   16.389043    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.396447    1.819781   16.426750    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.182514   -0.025104   15.840580    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.512656   -0.026040   16.993846    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.747326    1.833857   17.574467    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.580131    1.817764   17.589403    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.325506   -0.032687   17.022699    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.992390   -0.031364   18.129367    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.207187    1.819488   18.734270    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.126075    1.815752   18.662962    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.857334   -0.033289   18.150034    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.171202   -0.041938   19.327090    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.442074    1.818208   19.928202    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.549504    1.801527   19.870681    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.347027   -0.065126   19.290402    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.721280   -0.026797   20.483218    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.937825    1.793736   20.930679    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.760103    1.805753   21.132046    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.802479   -0.035771   20.422510    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.180874   -0.066524   21.563381    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.386457    1.752102   22.226592    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.366004    1.818610   22.236981    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.062162   -0.050368   21.676620    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.374966   -0.105816   22.754770    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.786313    1.709206   23.602966    ( 0.0000,  0.0000,  0.0000)
  46 Cu     4.071835    2.428034   26.510454    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.506376    0.072078   22.764149    ( 0.0000,  0.0000,  0.0000)
  48 Cu     2.944325    3.442364    7.862376    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.513786    5.489772   10.665962    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.130863    5.495909   10.450177    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.165238    3.705131    9.917867    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.350757    3.700464   11.285305    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.530554    5.556342   11.726153    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.769480    5.577295   11.834994    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.422144    3.696251   11.229551    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.839671    3.700882   12.312015    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.120863    5.517998   12.901029    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.219305    5.574420   12.952291    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.005025    3.708230   12.431716    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.361601    3.699683   13.556503    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.576477    5.549546   14.116666    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.432520    5.545770   14.073048    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.157493    3.684301   13.495293    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.787803    3.684682   14.719874    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.747177    5.530705   15.271012    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.943091    5.533965   15.273358    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.698581    3.685329   14.690004    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.020941    3.678954   15.821365    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.276783    5.522666   16.406573    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.402554    5.524747   16.427013    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.170362    3.684601   15.839722    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.511516    3.684782   17.011511    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.752136    5.513267   17.570074    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.581411    5.519870   17.597910    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.322153    3.680509   17.026849    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.979529    3.660895   18.135756    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.218119    5.505504   18.750534    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.115779    5.522299   18.712256    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.859315    3.669131   18.130944    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.149087    3.647378   19.340869    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.430726    5.509370   19.935556    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.582775    5.500882   19.856396    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.347616    3.676967   19.315394    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.713192    3.645411   20.475316    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.941074    5.494644   21.039961    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.746471    5.472753   21.101257    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.788062    3.647914   20.450657    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.151748    3.644813   21.571070    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.407935    5.502189   22.148013    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.242647    5.510220   22.188068    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.056345    3.651634   21.721177    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.384110    3.680342   22.816622    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.640870    5.498364   23.489197    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.672300    6.041617   25.952647    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.448486    3.588094   22.747955    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.325644    5.534710   26.359206    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.249004    5.577506   24.175601    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.701288    4.358697   27.479404    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.560523    0.434358   27.412637    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.187815    1.889621   24.394701    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.732893    1.828881   26.083355    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.000455    4.844241   27.317802    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.581839    1.128755   26.774795    ( 0.0000,  0.0000,  0.0000)
 104 Cl     7.050867    3.613877    8.813206    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.345427    0.107889    6.784188    ( 0.0000,  0.0000,  0.0000)
 106 Cl     2.986280    1.779616    6.360527    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.349125    5.090323    6.378454    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.503589   -0.036634    9.266353    ( 0.0000,  0.0000,  0.0000)
 109 Cl     0.905342    3.737802    9.125327    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.697260    1.015328    5.621273    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.230715    4.346558    6.274455    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.349341   -0.158505   24.471231    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.166073    6.505734    9.119307    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.315328    3.561979   24.331886    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.822996   -0.283171   23.863197    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.797922    3.467962   23.786146    ( 0.0000,  0.0000,  0.0000)
 117 Cl     4.102676    2.384865    9.661747    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.971870    5.742047    8.995516    ( 0.0000,  0.0000,  0.0000)
 119 Cl    10.014870    1.722397    8.927268    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:52:34 -8145.785828  -1.64
iter:   2 00:57:18 -8154.400319  -2.13  -2.10
iter:   3 01:02:01 -8144.889889  -2.33  -1.89
iter:   4 01:06:45 -8143.094619  -3.72  -2.21
iter:   5 01:11:28 -8142.771969  -3.99  -2.49
iter:   6 01:16:12 -8142.763012c -3.97  -2.62
iter:   7 01:20:57 -8142.602593c -4.06  -2.63
iter:   8 01:25:42 -8142.602401c -4.41  -2.83
iter:   9 01:30:27 -8142.609737c -3.94  -2.86
iter:  10 01:35:13 -8142.608476c -4.36  -2.77
iter:  11 01:39:59 -8142.549154c -4.83  -2.97
iter:  12 01:44:45 -8142.550417c -5.00  -3.12
iter:  13 01:49:32 -8142.544963c -5.04  -3.11
iter:  14 01:54:19 -8142.545539c -5.01  -3.24
iter:  15 01:59:06 -8142.541773c -5.57  -3.34
iter:  16 02:03:54 -8142.566269c -5.06  -3.59
iter:  17 02:08:41 -8142.550551c -6.07  -3.48
iter:  18 02:13:28 -8142.543735c -6.31  -3.79
iter:  19 02:18:16 -8142.548288c -6.43  -3.70
iter:  20 02:23:02 -8142.545441c -6.86  -3.91
iter:  21 02:27:48 -8142.547594c -6.97  -3.98
iter:  22 02:32:34 -8142.546864c -6.22  -4.01c
iter:  23 02:37:18 -8142.547686c -6.87  -4.16c
iter:  24 02:42:02 -8142.547173c -7.63c -4.38c

Converged after 24 iterations.

Dipole moment: (-7.087228, 33.862139, 1.237777) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +936.578873
Potential:     -984.541110
External:        +0.000000
XC:            -8092.578373
Entropy (-ST):   -1.262331
Local:           -1.375398
--------------------------
Free energy:   -8143.178339
Extrapolated:  -8142.547173

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.77271    1.27741
  0   611      0.86917    0.80512
  0   612      0.93784    0.50643
  0   613      1.02923    0.23936

  1   610      0.69348    1.59220
  1   611      0.70171    1.56483
  1   612      0.73707    1.43258
  1   613      0.76450    1.31486


Fermi level: 0.82969

No gap

Forces in eV/Ang:
  0 Cu   -0.08820    0.09309    0.10333
  1 Cu   -0.03671    0.03305   -0.05023
  2 Cu   -0.07339    0.05758    0.11755
  3 Cu    0.11576   -0.02022    0.00206
  4 Cu    0.02528    0.05718    0.03178
  5 Cu    0.13066    0.02478    0.00309
  6 Cu    0.02057    0.00449   -0.00368
  7 Cu   -0.06207    0.05871    0.02966
  8 Cu    0.06551   -0.01225   -0.01139
  9 Cu   -0.08310   -0.00736   -0.06235
 10 Cu   -0.00100    0.00091   -0.04380
 11 Cu   -0.02974   -0.05342   -0.00172
 12 Cu   -0.04998    0.02656   -0.01818
 13 Cu   -0.01988   -0.01419   -0.01727
 14 Cu   -0.02533    0.00159   -0.04104
 15 Cu    0.03859   -0.03730   -0.05233
 16 Cu    0.05089    0.01411   -0.04916
 17 Cu    0.00712   -0.02831   -0.03595
 18 Cu    0.00353   -0.02835   -0.05632
 19 Cu    0.00029    0.00253   -0.10625
 20 Cu    0.06247   -0.00024    0.00284
 21 Cu    0.03122    0.00532   -0.03237
 22 Cu   -0.00743    0.02173   -0.00653
 23 Cu   -0.03542    0.01420   -0.01077
 24 Cu   -0.01209   -0.00625   -0.00344
 25 Cu    0.01681   -0.05333    0.01473
 26 Cu    0.02802   -0.01063   -0.01276
 27 Cu    0.04380   -0.00287   -0.02743
 28 Cu   -0.02980   -0.03350    0.01936
 29 Cu   -0.01702   -0.00399    0.02668
 30 Cu   -0.02305    0.00734    0.11403
 31 Cu   -0.03409   -0.00839    0.00743
 32 Cu   -0.02799    0.00018    0.03215
 33 Cu    0.01311   -0.04990   -0.01937
 34 Cu    0.05738   -0.00368    0.05694
 35 Cu    0.00630    0.07802    0.09283
 36 Cu   -0.12397    0.02664    0.05729
 37 Cu    0.03265    0.03679    0.32588
 38 Cu    0.02340   -0.01642    0.00440
 39 Cu    0.04776   -0.00443    0.12087
 40 Cu    0.04675    0.09925    0.04430
 41 Cu    0.01318    0.02290    0.00262
 42 Cu   -0.18834   -0.01996   -0.05666
 43 Cu   -0.10098    0.00213    0.04185
 44 Cu    0.03294    0.01637    0.09530
 45 Cu   -0.04779    0.05232   -0.04620
 46 Cu    0.06973   -0.12915   -0.05811
 47 Cu   -0.04228    0.01344    0.05535
 48 Cu    0.02682    0.19121   -0.06535
 49 Cu   -0.08877    0.02182   -0.02947
 50 Cu    0.00501   -0.04578    0.03160
 51 Cu    0.06677    0.01510   -0.01564
 52 Cu    0.03582   -0.01808   -0.02650
 53 Cu    0.06720   -0.00390   -0.05984
 54 Cu    0.02383   -0.00335    0.07771
 55 Cu   -0.01146   -0.03189   -0.10774
 56 Cu   -0.00370    0.02407   -0.00371
 57 Cu   -0.04716    0.01371   -0.00189
 58 Cu   -0.01903   -0.05414   -0.07107
 59 Cu   -0.03341   -0.01443   -0.02448
 60 Cu   -0.02061   -0.00682   -0.07898
 61 Cu   -0.02734   -0.00023   -0.00704
 62 Cu    0.01055    0.02301   -0.01359
 63 Cu    0.05220    0.02414   -0.07676
 64 Cu    0.01437   -0.00550   -0.06427
 65 Cu    0.03661    0.01767   -0.03123
 66 Cu   -0.00449    0.00867   -0.05834
 67 Cu   -0.01607   -0.02701   -0.07978
 68 Cu    0.01347    0.00455   -0.00113
 69 Cu    0.02037    0.00459   -0.01101
 70 Cu   -0.04561   -0.00562   -0.00415
 71 Cu   -0.04122   -0.01780   -0.04381
 72 Cu    0.00205   -0.00151   -0.08207
 73 Cu   -0.00861    0.01141   -0.03168
 74 Cu    0.03411    0.00455    0.00450
 75 Cu    0.04170   -0.02230   -0.03399
 76 Cu    0.01995    0.01478    0.03185
 77 Cu   -0.01361    0.03480   -0.02078
 78 Cu    0.01653   -0.00680    0.01783
 79 Cu   -0.06007    0.00012    0.11383
 80 Cu    0.02953    0.03555   -0.00799
 81 Cu    0.01003   -0.02895   -0.02338
 82 Cu   -0.06770   -0.00177    0.06414
 83 Cu   -0.01612   -0.04877    0.02004
 84 Cu   -0.10152    0.02968    0.05958
 85 Cu   -0.05768    0.05456   -0.01721
 86 Cu    0.07428    0.06324   -0.04034
 87 Cu    0.08046    0.00286    0.00467
 88 Cu    0.08093   -0.04366   -0.01913
 89 Cu    0.02394   -0.03324    0.14261
 90 Cu    0.06073    0.02127    0.02944
 91 Cu   -0.01832    0.01213   -0.02805
 92 Cu    0.04112   -0.06747    0.04054
 93 Cu    0.01100    0.00705    0.01855
 94 Cu    0.14898    0.12007    0.06583
 95 Cu    0.05874   -0.03031    0.09128
 96 Cl    0.25883   -0.01565    0.14975
 97 Cl   -0.05787   -0.04688    0.21651
 98 Cl    0.00218   -0.05000   -0.05537
 99 Cl   -0.06788   -0.07433   -0.16213
100 Cl    0.03289   -0.03158    0.03195
101 Cl   -0.02348   -0.03938   -0.06910
102 Cl   -0.10672    0.14103   -0.11557
103 Cl   -0.02088    0.16447   -0.00986
104 Cl   -0.11946   -0.07139    0.05175
105 Cl   -0.22761   -0.13547    0.13020
106 Cl    0.03569   -0.26634   -0.33297
107 Cl    0.06589   -0.09522   -0.16897
108 Cl   -0.15375   -0.05110    0.00813
109 Cl    0.25093    0.03087    0.09796
110 Cl    0.15486    0.11308   -0.15695
111 Cl    0.04292   -0.00656   -0.05258
112 Cl    0.03449    0.03685   -0.01283
113 Cl   -0.00840   -0.09259    0.07676
114 Cl    0.05700   -0.12375    0.02288
115 Cl   -0.09894   -0.02766   -0.08421
116 Cl   -0.25867    0.08372    0.02708
117 Cl   -0.03140    0.16761    0.00851
118 Cl   -0.01393   -0.12801    0.01280
119 Cl    0.00582    0.05072    0.11901

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |   Cl      Cl                    |  
 |    |       Cu              Cl   |  
 |    |                    Cl      |  
 |  Cl|   CllCu                    |  
 |    |           Cl         Cl   Cu  
 |    | Cl              Cl  CCu    |  
 |    | Cu    CCl      Cu          |  
 |    | Cu       Cu    Cu Cu   CCu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |   CCu   Cu  Cu   Cu    Cu       |  
 |   Cu    Cu  Cu   Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |   CCu   Cu       Cu    Cu   Cu  |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu             Cu   Cu  
 |    | Cu    Cu       Cu   Cu     |  
 | Cu | Cu       Cu   Cu           |  
 |    |   CCu    Cul      Cu    Cu |  
 |    |                   Cu  Cl   |  
 |    Cu       Cu   Cu             |  
 |    |      ClCu    Cl            |  
 |    |    Cu          Cu  Cl      |  
 |    |      Cl              Cl    |  
 |    |                            |  
 |    |   Cl                       |  
 |    |            Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.496006   -0.234108    6.924377    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.461402    1.869575   10.657281    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.233602    1.920264   10.541291    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.826254    0.032835    9.971050    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.325395   -0.036024   11.105311    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.588338    1.839889   11.720927    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.707825    1.806535   11.897361    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.508639    0.033181   11.178490    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.798242   -0.000361   12.292521    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.119536    1.837171   12.922658    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.234719    1.808261   12.936211    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.974987   -0.021589   12.383191    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.373794   -0.012141   13.528171    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.562382    1.829093   14.131578    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.448603    1.827664   14.063666    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.166649   -0.017001   13.455745    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.793572   -0.023327   14.723308    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.759561    1.822083   15.269771    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.931015    1.838643   15.257302    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.692300   -0.035661   14.678981    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.019794   -0.029634   15.816205    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.280816    1.817398   16.367889    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.394540    1.821507   16.432354    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.172383   -0.026817   15.840293    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.508315   -0.037692   16.977160    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.750692    1.822029   17.577432    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.588229    1.826630   17.584204    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.330151   -0.032813   17.022974    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.987545   -0.037360   18.143728    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.200400    1.820700   18.744086    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.134554    1.816791   18.648826    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.862836   -0.032585   18.150050    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.164056   -0.045000   19.328802    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.449974    1.819704   19.917083    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.548304    1.794056   19.877404    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.356629   -0.074322   19.299268    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.709072   -0.025480   20.490466    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.956590    1.806549   20.952016    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.756324    1.798405   21.140552    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.799368   -0.043598   20.447889    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.183403   -0.051416   21.579082    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.399474    1.760693   22.239008    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.353191    1.824264   22.205906    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.048289   -0.064856   21.686524    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.374949   -0.093441   22.762140    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.758767    1.721936   23.606515    ( 0.0000,  0.0000,  0.0000)
  46 Cu     4.101468    2.417324   26.502966    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.483278    0.059793   22.776744    ( 0.0000,  0.0000,  0.0000)
  48 Cu     2.953080    3.462770    7.756564    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.505718    5.490135   10.667884    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.136497    5.491181   10.458688    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.165681    3.709124    9.925047    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.345151    3.695329   11.281165    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.547244    5.552892   11.705375    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.761490    5.577958   11.841207    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.406171    3.685668   11.198715    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.831806    3.709806   12.315281    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.109878    5.518966   12.894163    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.224284    5.569450   12.947007    ( 0.0000,  0.0000,  0.0000)
  59 Cu     1.997120    3.709387   12.426668    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.357842    3.698850   13.538284    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.571777    5.548840   14.117993    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.431789    5.544204   14.060782    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.153420    3.686534   13.494771    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.782554    3.679757   14.709176    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.752325    5.529152   15.264710    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.938187    5.526809   15.253475    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.696960    3.683735   14.679539    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.017388    3.677194   15.818949    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.279656    5.528040   16.399670    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.397415    5.520272   16.433117    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.164369    3.678117   15.829606    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.509674    3.684779   16.993608    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.748873    5.511824   17.561407    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.594555    5.516148   17.594231    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.330337    3.679902   17.027576    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.986173    3.665435   18.144662    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.213646    5.507886   18.757459    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.127273    5.516997   18.708496    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.858552    3.678384   18.130194    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.148703    3.653771   19.356829    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.432010    5.502696   19.938117    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.571757    5.505517   19.875295    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.344479    3.680413   19.309339    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.699890    3.653094   20.491694    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.933815    5.494732   21.041321    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.757022    5.487757   21.108400    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.793602    3.653031   20.452054    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.175982    3.633286   21.565069    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.427195    5.503875   22.190790    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.244001    5.522032   22.197218    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.053686    3.661198   21.726263    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.380068    3.681532   22.796216    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.630272    5.493119   23.491407    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.710770    6.048401   25.990440    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.445939    3.615044   22.802584    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.353661    5.556946   26.397111    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.243666    5.577312   24.223819    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.711258    4.339248   27.518998    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.540767    0.424320   27.420191    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.175461    1.864799   24.416703    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.753489    1.849379   26.052794    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.026499    4.861514   27.313235    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.564955    1.150689   26.837034    ( 0.0000,  0.0000,  0.0000)
 104 Cl     7.026463    3.594825    8.825397    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.335581    0.097677    6.781971    ( 0.0000,  0.0000,  0.0000)
 106 Cl     2.992766    1.741426    6.260419    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.371185    5.098899    6.275380    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.487877   -0.054271    9.284004    ( 0.0000,  0.0000,  0.0000)
 109 Cl     1.015240    3.739561    9.149675    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.692871    1.017930    5.620544    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.246984    4.345849    6.272299    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.338879   -0.180621   24.455184    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.164271    6.475551    9.152316    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.315875    3.543039   24.350659    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.808570   -0.271679   23.881996    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.730371    3.505340   23.774664    ( 0.0000,  0.0000,  0.0000)
 117 Cl     4.054984    2.431671    9.656270    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.954510    5.719557    8.966137    ( 0.0000,  0.0000,  0.0000)
 119 Cl    10.025628    1.741278    8.929620    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:49:38 -8148.442679  -1.87
iter:   2 02:54:18 -8173.766183  -1.70  -1.93
iter:   3 02:58:58 -8158.184229  -1.73  -1.69
iter:   4 03:03:37 -8144.619077  -2.55  -1.78
iter:   5 03:08:18 -8143.834971  -3.41  -2.42
iter:   6 03:12:57 -8143.584627  -4.14  -2.52
iter:   7 03:17:38 -8147.168909  -2.95  -2.54
iter:   8 03:22:18 -8143.007423  -3.40  -1.94
iter:   9 03:26:59 -8143.034047  -4.01  -2.76
iter:  10 03:31:39 -8142.836713c -4.58  -2.74
iter:  11 03:36:19 -8142.777810c -5.03  -2.95
iter:  12 03:40:59 -8142.866417c -4.91  -3.01
iter:  13 03:45:41 -8142.769878c -4.45  -2.88
iter:  14 03:50:23 -8142.777662c -4.72  -2.92
iter:  15 03:55:05 -8142.734335c -5.13  -3.00
iter:  16 03:59:48 -8142.740180c -5.21  -3.23
iter:  17 04:04:31 -8142.724193c -5.58  -3.35
iter:  18 04:09:13 -8142.734030c -5.71  -3.42
iter:  19 04:13:56 -8142.743990c -5.23  -3.50
iter:  20 04:18:39 -8142.744740c -5.85  -3.36
iter:  21 04:23:22 -8142.721213c -5.60  -3.48
iter:  22 04:28:05 -8142.727022c -6.54  -3.60
iter:  23 04:32:48 -8142.733024c -5.92  -3.91
iter:  24 04:37:31 -8142.722881c -6.07  -3.76
iter:  25 04:42:14 -8142.726061c -6.87  -3.87
iter:  26 04:46:58 -8142.728731c -7.13  -4.27c
iter:  27 04:51:41 -8142.727948c -7.72c -4.27c

Converged after 27 iterations.

Dipole moment: (-5.076098, 38.273586, 1.231071) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +935.028670
Potential:     -983.440223
External:        +0.000000
XC:            -8092.321163
Entropy (-ST):   -1.256194
Local:           -1.367134
--------------------------
Free energy:   -8143.356045
Extrapolated:  -8142.727948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.77157    1.27679
  0   611      0.86701    0.80934
  0   612      0.93758    0.50260
  0   613      1.03392    0.22707

  1   610      0.68893    1.60272
  1   611      0.70299    1.55605
  1   612      0.74264    1.40435
  1   613      0.77232    1.27334


Fermi level: 0.82841

No gap

Forces in eV/Ang:
  0 Cu   -0.05036   -0.20762    0.03795
  1 Cu   -0.06881    0.02191   -0.03723
  2 Cu   -0.03260    0.00281    0.01071
  3 Cu    0.08924    0.00981   -0.00462
  4 Cu    0.07214    0.04881    0.02881
  5 Cu    0.00932    0.01052    0.00978
  6 Cu    0.03567   -0.02037    0.01941
  7 Cu    0.01115    0.07205    0.05535
  8 Cu    0.03883   -0.02192   -0.06156
  9 Cu   -0.04581   -0.00476   -0.03315
 10 Cu   -0.02483   -0.00541   -0.02633
 11 Cu    0.01287   -0.03687    0.03287
 12 Cu   -0.04027    0.02523    0.02054
 13 Cu   -0.02460   -0.02911   -0.04282
 14 Cu   -0.03432   -0.00533   -0.01868
 15 Cu    0.07052    0.00311   -0.02294
 16 Cu    0.02292    0.00633   -0.03009
 17 Cu    0.00941    0.01250   -0.04430
 18 Cu    0.00783   -0.02090    0.00557
 19 Cu   -0.01751    0.01662   -0.08981
 20 Cu    0.03809    0.01815   -0.01226
 21 Cu    0.00937    0.00610    0.04240
 22 Cu    0.00051    0.01151    0.00532
 23 Cu   -0.01350    0.01421    0.00141
 24 Cu    0.01697    0.03932    0.05765
 25 Cu    0.00852   -0.02032    0.00694
 26 Cu   -0.01403   -0.03392    0.00680
 27 Cu    0.03216    0.00177   -0.01176
 28 Cu   -0.01180   -0.00840   -0.00227
 29 Cu    0.02266   -0.02679    0.03518
 30 Cu   -0.06742    0.00457    0.16688
 31 Cu   -0.05907   -0.01534   -0.00627
 32 Cu    0.01115    0.01820    0.04365
 33 Cu   -0.03682   -0.04486    0.02118
 34 Cu    0.08277    0.00951    0.04249
 35 Cu   -0.02075    0.13440    0.06154
 36 Cu   -0.06781    0.00341    0.00486
 37 Cu   -0.04193    0.00963    0.24261
 38 Cu    0.01300   -0.00056   -0.01687
 39 Cu    0.06573    0.03682    0.06518
 40 Cu    0.04366    0.07248   -0.00313
 41 Cu   -0.02864   -0.02394   -0.06345
 42 Cu   -0.18782   -0.03237    0.02471
 43 Cu   -0.04580    0.09420    0.00953
 44 Cu   -0.00321    0.01160    0.14485
 45 Cu   -0.00858    0.01757   -0.10462
 46 Cu    0.02467   -0.05516    0.02484
 47 Cu    0.02761    0.01859    0.03948
 48 Cu    0.04859   -0.00099   -0.19137
 49 Cu   -0.06477    0.00950    0.05726
 50 Cu    0.01162   -0.01163    0.02758
 51 Cu    0.00751   -0.02503   -0.05614
 52 Cu    0.08157   -0.00481   -0.02144
 53 Cu    0.01152    0.00767    0.00923
 54 Cu    0.02557   -0.01786    0.04624
 55 Cu    0.04175    0.04192   -0.04341
 56 Cu    0.02571    0.00175   -0.01809
 57 Cu   -0.02033   -0.00652   -0.01488
 58 Cu   -0.05281   -0.04503   -0.05443
 59 Cu   -0.01008   -0.01956    0.00624
 60 Cu   -0.01470   -0.01461   -0.04070
 61 Cu   -0.03613   -0.01269   -0.01413
 62 Cu    0.01601    0.02638    0.01136
 63 Cu    0.06687    0.01935   -0.08122
 64 Cu    0.02078    0.00421   -0.00454
 65 Cu    0.01896    0.01170   -0.01738
 66 Cu   -0.00257    0.03902    0.00004
 67 Cu   -0.01665   -0.02140   -0.06609
 68 Cu    0.04177    0.01835   -0.01510
 69 Cu    0.01654   -0.02459   -0.01530
 70 Cu   -0.03085   -0.00014   -0.03312
 71 Cu   -0.02504   -0.00757    0.00554
 72 Cu    0.00817   -0.01427   -0.02932
 73 Cu    0.00416    0.01783    0.02271
 74 Cu   -0.02591    0.00945    0.01575
 75 Cu    0.01244   -0.03222   -0.02732
 76 Cu    0.00560   -0.02259    0.00907
 77 Cu    0.00862    0.03054   -0.02621
 78 Cu   -0.04721    0.01562    0.02068
 79 Cu   -0.05139   -0.05710    0.11064
 80 Cu    0.05642    0.01599   -0.06060
 81 Cu   -0.00853    0.01358   -0.02348
 82 Cu   -0.01431   -0.00108    0.03262
 83 Cu    0.02345   -0.08004   -0.00136
 84 Cu   -0.05345    0.03323    0.01377
 85 Cu   -0.02661    0.04917    0.02379
 86 Cu    0.04963    0.01914   -0.03847
 87 Cu    0.08901   -0.01044    0.03297
 88 Cu    0.02678   -0.01640   -0.00098
 89 Cu   -0.00523   -0.04443    0.04630
 90 Cu    0.00932   -0.01186    0.00233
 91 Cu   -0.02500   -0.01945   -0.05083
 92 Cu   -0.01658   -0.06704    0.10321
 93 Cu    0.07074   -0.02477   -0.00100
 94 Cu    0.14131    0.00535    0.12356
 95 Cu    0.08713   -0.09904   -0.00151
 96 Cl    0.03513    0.05818    0.01057
 97 Cl   -0.06625   -0.04395    0.19813
 98 Cl    0.01982   -0.11674   -0.19580
 99 Cl   -0.02468    0.03181   -0.08242
100 Cl    0.02356    0.05569   -0.00378
101 Cl   -0.10735    0.00689   -0.03872
102 Cl    0.08928    0.06494   -0.01608
103 Cl    0.03226    0.12729   -0.10151
104 Cl   -0.05222   -0.10257    0.11076
105 Cl   -0.13532   -0.07402    0.06774
106 Cl   -0.00617    0.08128   -0.09558
107 Cl    0.08138    0.06236   -0.02556
108 Cl   -0.12148    0.04862   -0.14174
109 Cl   -0.03046    0.02985   -0.06182
110 Cl    0.07514    0.06178   -0.07742
111 Cl    0.06033   -0.01120   -0.03458
112 Cl    0.02770    0.08430    0.03921
113 Cl   -0.08960   -0.06931   -0.02217
114 Cl    0.04621   -0.09042    0.04779
115 Cl   -0.10886    0.02664   -0.06624
116 Cl   -0.13401    0.05793    0.14078
117 Cl    0.01916    0.04952   -0.11182
118 Cl    0.02747   -0.09599    0.00162
119 Cl    0.04413    0.02625    0.11469

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |   Cl      Cl                    |  
 |    |       Cu              Cl   |  
 |    |                    Cl      |  
 |  Cl|   CllCu   Cl               |  
 |    |                      Cl   Cu  
 |    | Cl              Cl  CCu    |  
 |    | Cu    CCl      Cu          |  
 |    | Cu       Cu    Cu Cu   CCu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |   CCu   Cu  Cu   Cu    Cu       |  
 |   Cu    Cu  Cu   Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu   Cu  |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu             Cu   Cu  
 |    | Cu    Cu       Cu   Cu     |  
 | Cu | Cu       Cu   Cu           |  
 |    |   CCu    Cul      Cu    Cu |  
 |    |                   Cu Cl    |  
 |    Cu       Cu   Cu             |  
 |    |      Clu     Cl            |  
 |    |    Cu          Cu  Cl      |  
 |    |      Cl              Cl    |  
 |    |                            |  
 |    |   Cl                       |  
 |    |            Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.477648   -0.261018    6.954059    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.460974    1.871393   10.650121    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.232342    1.923849   10.568819    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.841669    0.032229    9.972557    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.330854   -0.026226   11.110280    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.604012    1.843692   11.722013    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.707908    1.805395   11.895155    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.502427    0.043054   11.188072    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.807169   -0.002464   12.287003    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.108604    1.837579   12.918337    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.236344    1.808342   12.930763    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.970787   -0.026314   12.381629    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.362415   -0.008344   13.528526    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.558056    1.827187   14.125550    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.446899    1.827194   14.054867    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.174431   -0.022084   13.449612    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.798907   -0.022354   14.716610    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.761291    1.819422   15.261697    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.929216    1.834488   15.251787    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.691361   -0.036055   14.664277    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.027646   -0.029972   15.814176    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.283559    1.816187   16.364382    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.394722    1.824050   16.434410    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.166003   -0.025681   15.840105    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.507575   -0.038219   16.976993    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.753177    1.814092   17.579623    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.591061    1.827650   17.582109    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.336935   -0.031753   17.020626    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.984639   -0.040683   18.150677    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.201324    1.818056   18.751209    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.129766    1.818161   18.662791    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.858545   -0.033299   18.150177    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.162650   -0.044098   19.332169    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.448785    1.816207   19.913219    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.557874    1.791537   19.884991    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.358632   -0.063756   19.311974    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.694527   -0.025814   20.495650    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.959533    1.814489   20.992445    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.755389    1.794766   21.137920    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.806351   -0.043997   20.465191    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.188624   -0.036887   21.589458    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.403515    1.764296   22.236683    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.324798    1.824267   22.193233    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.036523   -0.061156   21.690435    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.374697   -0.085973   22.779554    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.745146    1.730839   23.592939    ( 0.0000,  0.0000,  0.0000)
  46 Cu     4.116213    2.400639   26.482562    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.473649    0.047153   22.794048    ( 0.0000,  0.0000,  0.0000)
  48 Cu     2.965179    3.469876    7.698946    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.494702    5.492749   10.671872    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.140773    5.486672   10.469042    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.166424    3.709496    9.925182    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.351213    3.692669   11.274410    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.556733    5.552514   11.696170    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.760142    5.578148   11.847785    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.401413    3.686602   11.180901    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.831068    3.715764   12.318822    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.102207    5.519249   12.891676    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.221883    5.562765   12.937207    ( 0.0000,  0.0000,  0.0000)
  59 Cu     1.994083    3.707419   12.421958    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.353316    3.697172   13.526381    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.565501    5.547320   14.115947    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.433699    5.547053   14.057468    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.159262    3.690458   13.486100    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.783487    3.678290   14.701441    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.758184    5.529926   15.258550    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.934792    5.528266   15.244774    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.693692    3.681412   14.668754    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.020462    3.678981   15.816142    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.282511    5.528294   16.395375    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.392539    5.518139   16.430814    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.159112    3.674477   15.825012    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.509035    3.683067   16.983199    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.747842    5.513716   17.561233    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.598396    5.515646   17.592890    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.337222    3.676328   17.023043    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.991001    3.665324   18.149100    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.213857    5.513259   18.755800    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.125873    5.516395   18.710532    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.852446    3.676466   18.142445    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.155767    3.658366   19.356044    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.430670    5.501609   19.936376    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.565577    5.508455   19.888871    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.345706    3.673194   19.307454    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.686336    3.661979   20.502994    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.927183    5.499502   21.048183    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.768038    5.497933   21.104939    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.807492    3.654448   20.454162    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.191449    3.625796   21.565617    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.435234    5.498674   22.216999    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.245755    5.526572   22.202957    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.049046    3.663020   21.719516    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.376939    3.672304   22.793125    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.638845    5.486207   23.489604    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.746023    6.048641   25.998475    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.454572    3.627395   22.839612    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.372636    5.569522   26.410232    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.244316    5.567728   24.277736    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.710657    4.315440   27.501066    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.521626    0.426940   27.403177    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.182274    1.854332   24.426509    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.750673    1.855762   26.030536    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.051855    4.881951   27.304772    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.552947    1.177192   26.849525    ( 0.0000,  0.0000,  0.0000)
 104 Cl     7.009987    3.577138    8.840490    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.321278    0.091495    6.783110    ( 0.0000,  0.0000,  0.0000)
 106 Cl     2.997021    1.738139    6.221004    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.389433    5.113121    6.240668    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.456616   -0.056202    9.274744    ( 0.0000,  0.0000,  0.0000)
 109 Cl     1.063860    3.742220    9.153240    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.690905    1.019876    5.620197    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.258442    4.342941    6.264046    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.338839   -0.183913   24.442117    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.158851    6.453527    9.170222    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.324504    3.523172   24.361163    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.790392   -0.268505   23.888725    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.673142    3.526880   23.784545    ( 0.0000,  0.0000,  0.0000)
 117 Cl     4.047630    2.455344    9.644783    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.946051    5.698656    8.955397    ( 0.0000,  0.0000,  0.0000)
 119 Cl    10.034044    1.753559    8.946665    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:59:22 -8147.749777  -2.11
iter:   2 05:04:07 -8166.867961  -1.74  -1.94
iter:   3 05:08:51 -8153.685426  -1.86  -1.78
iter:   4 05:13:34 -8148.705284  -2.25  -1.90
iter:   5 05:18:19 -8144.682411  -3.21  -2.09
iter:   6 05:23:06 -8143.815000  -3.74  -2.48
iter:   7 05:27:52 -8144.342912  -2.94  -2.59
iter:   8 05:32:39 -8143.894345c -3.01  -2.23
iter:   9 05:37:25 -8143.294319  -3.63  -2.62
iter:  10 05:42:11 -8143.284224c -3.83  -2.85
iter:  11 05:46:57 -8143.057633c -4.55  -2.74
iter:  12 05:51:42 -8142.939191c -4.78  -2.97
iter:  13 05:56:29 -8142.961528c -4.13  -3.06
iter:  14 06:01:14 -8142.834105c -4.71  -2.97
iter:  15 06:05:57 -8142.843070c -5.31  -3.23
iter:  16 06:10:38 -8142.865895c -4.98  -3.27
iter:  17 06:15:18 -8142.892837c -4.63  -3.05
iter:  18 06:19:59 -8142.818123c -4.96  -3.09
iter:  19 06:24:40 -8142.835609c -5.36  -3.22
iter:  20 06:29:23 -8142.848163c -5.38  -3.57
iter:  21 06:34:06 -8142.830123c -6.05  -3.43
iter:  22 06:38:49 -8142.829117c -6.69  -3.77
iter:  23 06:43:32 -8142.836454c -6.10  -3.78
iter:  24 06:48:16 -8142.832157c -6.51  -3.86
iter:  25 06:53:00 -8142.832325c -7.16  -4.06c
iter:  26 06:57:44 -8142.832700c -7.52c -4.25c

Converged after 26 iterations.

Dipole moment: (-3.649208, 38.238205, 1.240022) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +934.258800
Potential:     -982.887770
External:        +0.000000
XC:            -8092.200696
Entropy (-ST):   -1.252723
Local:           -1.376673
--------------------------
Free energy:   -8143.459061
Extrapolated:  -8142.832700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.76906    1.28455
  0   611      0.86699    0.80548
  0   612      0.93759    0.49948
  0   613      1.03855    0.21633

  1   610      0.68639    1.60814
  1   611      0.70691    1.53947
  1   612      0.74402    1.39511
  1   613      0.77573    1.25362


Fermi level: 0.82759

No gap

Forces in eV/Ang:
  0 Cu   -0.09325    0.29226   -0.02768
  1 Cu   -0.03187   -0.00591   -0.03124
  2 Cu    0.01665   -0.04334   -0.04968
  3 Cu    0.07414   -0.00933   -0.01802
  4 Cu    0.07011    0.02311    0.01081
  5 Cu   -0.05471    0.00367    0.00325
  6 Cu    0.00540   -0.00655   -0.04078
  7 Cu    0.03022    0.01747    0.00004
  8 Cu    0.00788   -0.01686   -0.04994
  9 Cu    0.00159    0.00192   -0.00177
 10 Cu   -0.01120    0.00183   -0.00779
 11 Cu    0.03051   -0.00745    0.01663
 12 Cu   -0.02252    0.00028    0.02953
 13 Cu   -0.01884   -0.01225   -0.02123
 14 Cu   -0.01670   -0.00278   -0.00184
 15 Cu    0.04293    0.02440    0.00081
 16 Cu   -0.00656   -0.00060   -0.00573
 17 Cu    0.00352    0.02667   -0.02847
 18 Cu    0.00526   -0.00221    0.02869
 19 Cu   -0.01079    0.01870   -0.02360
 20 Cu   -0.00101    0.02220   -0.01744
 21 Cu   -0.01020    0.00816    0.06191
 22 Cu    0.00333   -0.00664    0.00141
 23 Cu    0.00146    0.00070    0.01379
 24 Cu    0.02640    0.04036    0.05092
 25 Cu   -0.00794    0.00871   -0.01148
 26 Cu   -0.01776   -0.03012    0.00999
 27 Cu    0.00464    0.00965   -0.00672
 28 Cu    0.01087    0.00724   -0.00625
 29 Cu    0.04222   -0.01989    0.02432
 30 Cu   -0.06026    0.00453    0.12225
 31 Cu   -0.04446   -0.01042   -0.00650
 32 Cu    0.02408    0.01332    0.02769
 33 Cu   -0.04772   -0.01667    0.04838
 34 Cu    0.05331    0.01998    0.00816
 35 Cu   -0.03631    0.08697    0.02205
 36 Cu   -0.02042   -0.01485   -0.00383
 37 Cu   -0.06338    0.00040    0.12470
 38 Cu    0.01140    0.00755   -0.02150
 39 Cu    0.04065    0.02736    0.02650
 40 Cu    0.01523    0.01540    0.00118
 41 Cu   -0.01702   -0.01554   -0.05208
 42 Cu   -0.09864   -0.01337    0.04581
 43 Cu    0.00523    0.08161   -0.00042
 44 Cu   -0.01428    0.00174    0.09646
 45 Cu   -0.00370   -0.00332   -0.10816
 46 Cu    0.01473   -0.01675    0.03964
 47 Cu    0.05565   -0.03763    0.05838
 48 Cu    0.02773   -0.06670   -0.15093
 49 Cu   -0.02491    0.03504    0.03853
 50 Cu    0.02057    0.03174    0.01199
 51 Cu   -0.03542   -0.02942   -0.03154
 52 Cu    0.06720    0.00066   -0.03952
 53 Cu   -0.00365    0.00940    0.01904
 54 Cu    0.00096   -0.01430    0.00262
 55 Cu    0.04180    0.05783   -0.00506
 56 Cu    0.03799   -0.00674   -0.02089
 57 Cu    0.00963   -0.00526   -0.01135
 58 Cu   -0.03749   -0.01841   -0.01414
 59 Cu    0.00902   -0.01842    0.00777
 60 Cu   -0.00831   -0.01031    0.00384
 61 Cu   -0.02354   -0.02188   -0.00802
 62 Cu    0.01543    0.01532    0.00758
 63 Cu    0.03160    0.00381   -0.04276
 64 Cu    0.01390   -0.00029    0.01871
 65 Cu    0.00231    0.00410   -0.00102
 66 Cu   -0.00376    0.03139    0.03353
 67 Cu   -0.00629   -0.01030   -0.02092
 68 Cu    0.02235    0.00542   -0.00972
 69 Cu   -0.00156   -0.03161   -0.00888
 70 Cu    0.00264    0.00403   -0.02436
 71 Cu    0.00662    0.00338    0.01962
 72 Cu    0.01049   -0.01310    0.00798
 73 Cu    0.00513    0.01440    0.04762
 74 Cu   -0.04136    0.00592    0.00825
 75 Cu   -0.01138   -0.02463   -0.00808
 76 Cu   -0.00072   -0.02062   -0.00109
 77 Cu    0.02451    0.00889   -0.00955
 78 Cu   -0.07312    0.01705    0.00428
 79 Cu   -0.02219   -0.05101    0.04926
 80 Cu    0.04918   -0.00481   -0.05153
 81 Cu   -0.00370    0.03461   -0.00185
 82 Cu    0.03645   -0.00207    0.01002
 83 Cu    0.02446   -0.04140    0.00361
 84 Cu   -0.01771    0.02411    0.00384
 85 Cu   -0.01861    0.02256    0.03917
 86 Cu    0.01013   -0.01505    0.00876
 87 Cu    0.04007   -0.00412    0.03374
 88 Cu   -0.00555    0.02317    0.03608
 89 Cu   -0.00800   -0.03144   -0.02457
 90 Cu   -0.00431   -0.01906   -0.01099
 91 Cu   -0.01285   -0.02565   -0.05228
 92 Cu   -0.05571   -0.03630    0.07541
 93 Cu    0.04384   -0.02808   -0.01083
 94 Cu    0.07764    0.01528    0.20339
 95 Cu    0.06968   -0.06811   -0.05708
 96 Cl   -0.05335    0.09626   -0.04192
 97 Cl    0.01583   -0.01299    0.03751
 98 Cl    0.00998   -0.09683   -0.13569
 99 Cl   -0.02035   -0.03759   -0.00214
100 Cl    0.02305    0.04963   -0.03576
101 Cl   -0.10340    0.02804   -0.00453
102 Cl    0.16854    0.03329    0.01365
103 Cl    0.05048    0.09688   -0.12470
104 Cl    0.01705   -0.09528    0.11757
105 Cl    0.03916    0.04451   -0.05936
106 Cl    0.07436   -0.25643    0.07097
107 Cl    0.07101   -0.12245   -0.11756
108 Cl   -0.08126    0.05727   -0.12051
109 Cl   -0.12334    0.05300   -0.11692
110 Cl   -0.09376   -0.04743    0.08114
111 Cl    0.05919   -0.01409   -0.01361
112 Cl    0.03035    0.04989    0.05041
113 Cl   -0.09164   -0.02533    0.02191
114 Cl    0.02586   -0.02136    0.05357
115 Cl   -0.08502    0.08209   -0.04896
116 Cl   -0.02354   -0.01013    0.15587
117 Cl   -0.00662   -0.03705   -0.08385
118 Cl    0.01341   -0.00497    0.03297
119 Cl    0.05821   -0.02278    0.07172

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |   Cl      Cl                    |  
 |    |       Cu               Cl  |  
 |    |                    Cl      |  
 |  Cl|   CllCu   Cl               |  
 |    |                      Cl   Cu  
 |    | Cl              Cl  CCu    |  
 |    | Cu    CCl      Cu          |  
 |    | Cu       Cu    Cu Cu   CCu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |   Cu    Cu  Cu   Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu   Cu  |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu             Cu   Cu  
 |    | Cu    Cu       Cu   Cu     |  
 | Cu | Cu       Cu   Cu           |  
 |    |   CCu    Cul      Cu    Cu |  
 |    |                   Cu Cl    |  
 |    Cu       Cu   Cu             |  
 |    |      Clu     Cl            |  
 |    |    Cu          Cu  Cl      |  
 |    |      Cl              Cl    |  
 |    |                            |  
 |    |   Cl                       |  
 |    |            Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.454255   -0.242854    6.923904    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.453047    1.871993   10.642010    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.230369    1.914604   10.577004    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.883817    0.026028    9.975108    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.349803   -0.014263   11.117213    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.615793    1.847105   11.719512    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.707459    1.805365   11.889027    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.493179    0.053734   11.185619    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.815365   -0.007486   12.268605    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.099035    1.835902   12.903757    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.236609    1.806551   12.926519    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.971013   -0.034616   12.385188    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.349019   -0.005726   13.531216    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.550659    1.822797   14.120578    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.442698    1.825859   14.041372    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.184590   -0.025571   13.441705    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.802204   -0.022342   14.710770    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.761018    1.818012   15.250981    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.930279    1.829453   15.245153    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.691688   -0.034530   14.643220    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.034490   -0.028855   15.809319    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.286018    1.815915   16.367294    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.393018    1.825157   16.439029    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.159832   -0.024928   15.841941    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510767   -0.033747   16.979555    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.754215    1.807261   17.578051    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.591412    1.822716   17.584055    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.342153   -0.030000   17.020222    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.980743   -0.043601   18.159098    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.204566    1.811907   18.766127    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.118471    1.819629   18.691177    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.848749   -0.035601   18.150244    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.163412   -0.041814   19.345673    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.445073    1.808723   19.919332    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.571172    1.792140   19.893668    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.354799   -0.041611   19.324887    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.677069   -0.028203   20.500137    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.954992    1.821848   21.049084    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.757008    1.792994   21.143250    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.816730   -0.041631   20.491086    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.196348   -0.018960   21.597279    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.405710    1.769282   22.236976    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.285881    1.820270   22.187024    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.023102   -0.050210   21.704715    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.372474   -0.081902   22.817740    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.729267    1.739534   23.572751    ( 0.0000,  0.0000,  0.0000)
  46 Cu     4.142544    2.373977   26.509224    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.476994    0.040058   22.815057    ( 0.0000,  0.0000,  0.0000)
  48 Cu     2.967420    3.467804    7.580463    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.477367    5.501459   10.686387    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.147187    5.492446   10.473581    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.171499    3.706501    9.916460    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.366866    3.688484   11.262922    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.567768    5.551303   11.685021    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.760037    5.571481   11.860492    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.406483    3.689273   11.154624    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.835480    3.718467   12.310036    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.098338    5.518861   12.882956    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.213540    5.553016   12.929207    ( 0.0000,  0.0000,  0.0000)
  59 Cu     1.988081    3.701554   12.424905    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.349265    3.692942   13.512197    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.555991    5.541626   14.117117    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.437217    5.549704   14.050679    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.165924    3.693085   13.472166    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.783136    3.675126   14.698605    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.762492    5.530499   15.253248    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.933444    5.532594   15.236405    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.691595    3.675633   14.648458    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.024885    3.679918   15.813511    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.286364    5.522844   16.387984    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.385381    5.515500   16.428751    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.154753    3.670325   15.821266    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.510908    3.678779   16.969831    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.747434    5.516844   17.564871    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.596749    5.515876   17.595203    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.340694    3.668445   17.020084    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.993661    3.662891   18.155482    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.213994    5.519724   18.757849    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.116014    5.517599   18.710668    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.843639    3.667055   18.163121    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.167454    3.660798   19.353974    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.430519    5.504104   19.937366    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.561456    5.511191   19.902909    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.349864    3.660474   19.305455    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.671751    3.673052   20.513130    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.917647    5.509860   21.052774    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.779802    5.505391   21.111946    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.822506    3.654451   20.466480    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.204584    3.621316   21.568210    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.443987    5.488752   22.242718    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.248768    5.529384   22.203971    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.044343    3.660267   21.713007    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.372417    3.661338   22.816180    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.637986    5.482124   23.493000    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.777857    6.073605   26.069169    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.475712    3.624359   22.853726    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.388003    5.615600   26.435542    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.208816    5.561475   24.293376    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.724619    4.298391   27.506614    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.512355    0.416424   27.409996    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.168502    1.861055   24.433151    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.750979    1.870735   26.018882    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.085837    4.888033   27.304110    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.555274    1.221744   26.846845    ( 0.0000,  0.0000,  0.0000)
 104 Cl     6.987038    3.539332    8.875593    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.312524    0.082956    6.777183    ( 0.0000,  0.0000,  0.0000)
 106 Cl     3.004965    1.695609    6.147645    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.421045    5.105145    6.148856    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.435133   -0.051897    9.256661    ( 0.0000,  0.0000,  0.0000)
 109 Cl     1.109450    3.754956    9.144550    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.681386    1.022073    5.621918    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.287243    4.340804    6.261769    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.340533   -0.171128   24.459823    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.126926    6.428949    9.187533    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.331019    3.499860   24.384821    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.777095   -0.253782   23.887520    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.632055    3.549410   23.813975    ( 0.0000,  0.0000,  0.0000)
 117 Cl     4.005276    2.486640    9.619695    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.950414    5.672832    8.947448    ( 0.0000,  0.0000,  0.0000)
 119 Cl    10.059558    1.762851    8.967339    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:05:21 -8150.539689  -1.82
iter:   2 07:10:03 -8172.220600  -1.61  -1.86
iter:   3 07:14:45 -8161.320388  -1.68  -1.74
iter:   4 07:19:25 -8147.273250  -2.23  -1.73
iter:   5 07:24:05 -8145.227869  -3.22  -2.22
iter:   6 07:28:46 -8144.307475  -3.57  -2.36
iter:   7 07:33:27 -8145.316154  -2.80  -2.49
iter:   8 07:38:09 -8143.602477  -3.05  -2.19
iter:   9 07:42:50 -8146.299932  -3.43  -2.64
iter:  10 07:47:31 -8143.544440  -3.18  -2.10
iter:  11 07:52:12 -8143.218427  -4.20  -2.64
iter:  12 07:56:54 -8143.019675c -4.40  -2.77
iter:  13 08:01:36 -8142.945066c -4.77  -2.92
iter:  14 08:06:18 -8142.968883c -5.98  -3.03
iter:  15 08:10:59 -8143.213422c -4.22  -3.02
iter:  16 08:15:41 -8143.111279c -4.77  -2.79
iter:  17 08:20:24 -8142.984688c -4.44  -2.88
iter:  18 08:25:06 -8142.908738c -4.92  -3.07
iter:  19 08:29:49 -8142.914770c -5.47  -3.52
iter:  20 08:34:31 -8142.912543c -5.96  -3.44
iter:  21 08:39:12 -8142.896918c -5.69  -3.51
iter:  22 08:43:54 -8142.918900c -5.68  -3.48
iter:  23 08:48:36 -8142.913823c -6.34  -3.55
iter:  24 08:53:21 -8142.902603c -6.10  -3.70
iter:  25 08:58:05 -8142.906869c -6.70  -3.79
iter:  26 09:02:47 -8142.907520c -7.42c -3.94
iter:  27 09:07:31 -8142.904988c -6.39  -4.01c
iter:  28 09:12:15 -8142.905471c -6.88  -4.20c
iter:  29 09:17:00 -8142.905426c -7.53c -4.39c

Converged after 29 iterations.

Dipole moment: (-1.458037, 35.572786, 1.244117) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +932.113036
Potential:     -981.318053
External:        +0.000000
XC:            -8091.680292
Entropy (-ST):   -1.249063
Local:           -1.395586
--------------------------
Free energy:   -8143.529958
Extrapolated:  -8142.905426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.77323    1.30362
  0   611      0.87403    0.81175
  0   612      0.94706    0.49523
  0   613      1.05409    0.20282

  1   610      0.69238    1.61549
  1   611      0.72086    1.51928
  1   612      0.75364    1.38970
  1   613      0.79114    1.22026


Fermi level: 0.83593

No gap

Forces in eV/Ang:
  0 Cu    0.00189   -0.43923    0.01832
  1 Cu    0.04788   -0.00490   -0.05614
  2 Cu    0.07657   -0.12796   -0.02831
  3 Cu    0.01582   -0.00730   -0.02774
  4 Cu    0.04246   -0.00272    0.00701
  5 Cu   -0.08950   -0.00421    0.00585
  6 Cu   -0.01355    0.01430   -0.11864
  7 Cu    0.02452   -0.03041   -0.01245
  8 Cu   -0.01788   -0.00012   -0.00484
  9 Cu    0.03623    0.00948    0.02998
 10 Cu    0.00648    0.01892    0.00214
 11 Cu    0.03925    0.03819   -0.00713
 12 Cu    0.01179   -0.01531    0.00111
 13 Cu    0.01079    0.00915    0.00601
 14 Cu    0.00502   -0.00147    0.01584
 15 Cu   -0.01355    0.03858    0.01473
 16 Cu   -0.03465   -0.00858    0.01939
 17 Cu   -0.00721    0.03070   -0.00074
 18 Cu   -0.00242    0.01597    0.03369
 19 Cu   -0.00198    0.01321    0.05212
 20 Cu   -0.04506    0.01611   -0.01527
 21 Cu   -0.02446    0.01092    0.04619
 22 Cu    0.00451   -0.02309   -0.00875
 23 Cu    0.01695   -0.01805    0.01757
 24 Cu    0.01543    0.01977    0.02229
 25 Cu   -0.02108    0.04139   -0.02933
 26 Cu   -0.00989   -0.01388    0.01103
 27 Cu   -0.02927    0.00961   -0.00162
 28 Cu    0.03013    0.01653   -0.01321
 29 Cu    0.04769    0.00008   -0.00269
 30 Cu   -0.02732    0.00228    0.02682
 31 Cu   -0.00547   -0.00118    0.00418
 32 Cu    0.02452   -0.00596   -0.01316
 33 Cu   -0.03702    0.02083    0.04442
 34 Cu    0.00215    0.03469   -0.02131
 35 Cu   -0.03200   -0.00082   -0.02303
 36 Cu    0.02971   -0.02832    0.00063
 37 Cu   -0.07753   -0.02289   -0.06087
 38 Cu    0.01494    0.00982   -0.02217
 39 Cu   -0.00527   -0.00456   -0.02484
 40 Cu   -0.01958   -0.05683    0.04729
 41 Cu    0.00629    0.01990    0.00812
 42 Cu    0.05567    0.01767    0.06296
 43 Cu    0.05979    0.02909   -0.01638
 44 Cu    0.00216   -0.00756    0.00982
 45 Cu   -0.03159   -0.02005   -0.06874
 46 Cu    0.01020    0.06398   -0.00910
 47 Cu    0.04852   -0.09368    0.09610
 48 Cu   -0.01935   -0.12077   -0.00330
 49 Cu    0.04785    0.03202   -0.06719
 50 Cu    0.03065    0.07685    0.00366
 51 Cu   -0.06212   -0.02817    0.01916
 52 Cu    0.02220   -0.00265   -0.06386
 53 Cu   -0.00686    0.00086    0.03757
 54 Cu   -0.02684   -0.00336   -0.07255
 55 Cu   -0.02333    0.02506    0.00928
 56 Cu    0.03076   -0.00995   -0.00261
 57 Cu    0.03536   -0.00014    0.00688
 58 Cu    0.00017    0.01664    0.03169
 59 Cu    0.03064   -0.00813   -0.02741
 60 Cu    0.01326   -0.00847    0.04433
 61 Cu    0.00424   -0.01815   -0.00036
 62 Cu    0.00879   -0.00019   -0.00555
 63 Cu   -0.01129   -0.01443    0.00375
 64 Cu   -0.00025   -0.00418    0.03221
 65 Cu   -0.02200   -0.00748    0.01846
 66 Cu   -0.00409    0.00536    0.05632
 67 Cu    0.00720    0.00986    0.03946
 68 Cu   -0.01163   -0.01579   -0.00575
 69 Cu   -0.02734   -0.02109    0.00080
 70 Cu    0.04078    0.00493    0.00677
 71 Cu    0.03828    0.01691    0.02993
 72 Cu    0.00464   -0.00307    0.04901
 73 Cu    0.00029    0.00181    0.04701
 74 Cu   -0.03412    0.00121   -0.00350
 75 Cu   -0.02716   -0.00006    0.01714
 76 Cu   -0.00668    0.00068   -0.01591
 77 Cu    0.03280   -0.01984    0.01115
 78 Cu   -0.05903    0.00755   -0.01341
 79 Cu    0.01476   -0.00769   -0.02872
 80 Cu    0.01434   -0.01735   -0.02412
 81 Cu    0.00607    0.03901    0.00986
 82 Cu    0.07043   -0.00442   -0.01587
 83 Cu    0.00465    0.02124    0.01186
 84 Cu    0.02410    0.01089   -0.00827
 85 Cu   -0.00116   -0.01866    0.05262
 86 Cu   -0.03606   -0.04113    0.05239
 87 Cu   -0.02412    0.00743    0.02524
 88 Cu   -0.04263    0.06878    0.07889
 89 Cu   -0.00699   -0.00910   -0.04775
 90 Cu   -0.01590   -0.02365   -0.00354
 91 Cu    0.00156   -0.01589   -0.03527
 92 Cu   -0.06234    0.00691    0.00458
 93 Cu   -0.01974   -0.01978    0.00887
 94 Cu    0.15441   -0.20535   -0.02617
 95 Cu    0.02199    0.03375   -0.01803
 96 Cl    0.16349   -0.02986    0.05535
 97 Cl    0.01459    0.00130    0.05383
 98 Cl    0.01211   -0.13951   -0.05982
 99 Cl   -0.04762    0.15563    0.23573
100 Cl    0.01024    0.02250    0.01710
101 Cl   -0.08956    0.05574    0.02286
102 Cl   -0.06704    0.12247   -0.08622
103 Cl    0.00637    0.05222   -0.13390
104 Cl    0.03756   -0.02827   -0.00945
105 Cl    0.01671    0.02748   -0.03712
106 Cl   -0.04126    0.25063   -0.04774
107 Cl    0.10076    0.24706    0.04081
108 Cl   -0.04885    0.03079   -0.09614
109 Cl   -0.20861    0.09129   -0.14366
110 Cl   -0.07967   -0.03338    0.07440
111 Cl    0.05680   -0.01686   -0.03158
112 Cl    0.03563   -0.03168    0.01103
113 Cl   -0.09038   -0.03222   -0.01130
114 Cl    0.02870    0.06270    0.04645
115 Cl   -0.13573    0.10960   -0.06849
116 Cl   -0.03313   -0.03263    0.12072
117 Cl    0.09104   -0.12083    0.00574
118 Cl   -0.01950    0.04867   -0.05200
119 Cl    0.04864   -0.06260   -0.02156

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |   Cl      Cl                    |  
 |    |        Cu              Cl  |  
 |    |                    Cl      |  
 |  Cl|   CllCu   Cl               |  
 |    |                      Cl   Cu  
 |    | Cl              Cl  CCu    |  
 |    | Cu    CCl      Cu          |  
 |    | Cu       Cu    Cu Cu   CCu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu   Cu     |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu   Cu  |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu             Cu   Cu  
 |    | Cu    Cu       Cu   Cu     |  
 | Cu | Cu       Cu   Cu           |  
 |    |  ClCu    Cul      Cu    Cu |  
 |    |                   Cu Cl    |  
 |    Cu       Cu   Cu             |  
 |    |      Clu     Cl            |  
 |    |    Cu          Cu  Cl      |  
 |    |      Cl              Cl    |  
 |    |                            |  
 |    |   Cl                       |  
 |    |            Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.436979   -0.265245    6.963642    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.454977    1.872289   10.629329    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.234717    1.904996   10.585550    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.887225    0.024887    9.969641    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.359097   -0.009274   11.118659    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.607744    1.848504   11.723355    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.709725    1.805939   11.872381    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.498713    0.055852   11.189179    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.819761   -0.009392   12.266463    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.098191    1.839165   12.909948    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.236490    1.809590   12.922773    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.974456   -0.032773   12.384371    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.343912   -0.005583   13.535282    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.548887    1.822619   14.116317    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.440974    1.825880   14.043035    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.190711   -0.020851   13.442084    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.801595   -0.022108   14.708879    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.762662    1.823149   15.246348    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.928594    1.829700   15.251737    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.688738   -0.031937   14.642827    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.033811   -0.024790   15.806620    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.283588    1.817639   16.376063    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.394817    1.823693   16.437115    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.159694   -0.025561   15.844120    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.513604   -0.028683   16.987689    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.752723    1.808634   17.576150    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.590492    1.819491   17.583870    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.342995   -0.028005   17.017458    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.984323   -0.042787   18.158026    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.213620    1.810178   18.767109    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.109722    1.820981   18.709072    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.843184   -0.036590   18.149398    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.167166   -0.040582   19.343675    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.436221    1.808942   19.923458    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.580721    1.796226   19.894017    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.350144   -0.031640   19.330354    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.672520   -0.031712   20.502513    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.944427    1.822634   21.069157    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.758617    1.794091   21.131929    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.823142   -0.040444   20.493030    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.197833   -0.019355   21.606427    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.405375    1.772054   22.229676    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.271623    1.821398   22.193212    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.025248   -0.038983   21.698968    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.372440   -0.080490   22.827786    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.722889    1.740614   23.551205    ( 0.0000,  0.0000,  0.0000)
  46 Cu     4.148903    2.367514   26.475714    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.480703    0.019659   22.836152    ( 0.0000,  0.0000,  0.0000)
  48 Cu     2.976755    3.457428    7.577475    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.475513    5.508541   10.678327    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.152479    5.498757   10.481102    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.163965    3.703737    9.919669    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.375427    3.688188   11.249516    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.568467    5.553096   11.688267    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.758455    5.573632   11.854209    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.404529    3.696227   11.151780    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.840726    3.720085   12.315003    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.098556    5.518490   12.886239    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.210028    5.551283   12.925826    ( 0.0000,  0.0000,  0.0000)
  59 Cu     1.992783    3.698217   12.418934    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.347106    3.691626   13.515283    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.552912    5.538710   14.113673    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.439803    5.553470   14.052774    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.171559    3.694248   13.465572    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.786919    3.675358   14.699131    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.763748    5.531236   15.252793    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.930374    5.536770   15.243796    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.689448    3.675781   14.650496    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.027313    3.680265   15.810628    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.284125    5.519359   16.387220    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.388581    5.516237   16.425247    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.156853    3.671566   15.824207    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.511793    3.677627   16.973029    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.747560    5.519249   17.573613    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.591854    5.516732   17.593972    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.340727    3.665794   17.017999    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.995142    3.661562   18.154577    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.220943    5.520806   18.754201    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.104319    5.519551   18.712234    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.840576    3.662251   18.168204    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.175509    3.660884   19.344391    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.429680    5.509809   19.935661    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.569865    5.511237   19.906362    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.352628    3.657038   19.307389    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.666599    3.679181   20.517106    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.914380    5.510427   21.066003    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.781482    5.505128   21.110046    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.830570    3.655123   20.468697    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.205536    3.626761   21.579728    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.443754    5.484895   22.243856    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.247439    5.527012   22.206800    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.039610    3.658001   21.698889    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.362332    3.652332   22.814435    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.649639    5.474510   23.489284    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.814738    6.053164   26.062627    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.485519    3.630826   22.868556    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.406145    5.612183   26.433514    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.227097    5.553301   24.333809    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.714795    4.269795   27.472768    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.492191    0.427613   27.409519    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.184978    1.858083   24.432286    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.730142    1.875958   26.008436    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.104360    4.919216   27.289147    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.548327    1.237973   26.826893    ( 0.0000,  0.0000,  0.0000)
 104 Cl     6.988752    3.528082    8.884068    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.302946    0.086037    6.776961    ( 0.0000,  0.0000,  0.0000)
 106 Cl     3.012864    1.693259    6.157563    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.438289    5.120913    6.154776    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.404108   -0.045913    9.234960    ( 0.0000,  0.0000,  0.0000)
 109 Cl     1.090598    3.766475    9.125523    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.673107    1.017878    5.631445    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.294776    4.336014    6.251040    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.348856   -0.175410   24.446873    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.119356    6.418125    9.199683    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.341597    3.497588   24.392137    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.748403   -0.239797   23.882637    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.597890    3.549085   23.836366    ( 0.0000,  0.0000,  0.0000)
 117 Cl     4.030263    2.474690    9.615905    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.940280    5.671797    8.946175    ( 0.0000,  0.0000,  0.0000)
 119 Cl    10.066076    1.759178    8.979794    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:24:39 -8143.927327  -2.52
iter:   2 09:29:24 -8145.868767  -2.50  -2.35
iter:   3 09:34:08 -8143.668578  -3.16  -2.25
iter:   4 09:38:51 -8143.502799  -3.94  -2.64
iter:   5 09:43:35 -8143.281965c -4.13  -2.71
iter:   6 09:48:19 -8142.996249c -3.93  -2.83
iter:   7 09:53:03 -8142.991909c -4.74  -3.04
iter:   8 09:57:49 -8143.016420c -4.31  -3.10
iter:   9 10:02:37 -8143.002762c -4.88  -3.10
iter:  10 10:07:23 -8143.025378c -4.53  -3.17
iter:  11 10:12:11 -8143.005519c -4.43  -3.04
iter:  12 10:16:58 -8142.975512c -5.01  -2.98
iter:  13 10:21:46 -8142.983086c -5.01  -3.21
iter:  14 10:26:31 -8142.968244c -5.97  -3.46
iter:  15 10:31:14 -8142.967485c -6.06  -3.56
iter:  16 10:35:59 -8142.969796c -5.54  -3.52
iter:  17 10:40:46 -8142.974576c -6.18  -3.79
iter:  18 10:45:32 -8142.971974c -6.66  -3.93
iter:  19 10:50:18 -8142.973513c -6.74  -3.98
iter:  20 10:55:04 -8142.971671c -6.64  -4.02c
iter:  21 10:59:48 -8142.971453c -7.67c -4.20c

Converged after 21 iterations.

Dipole moment: (-1.333970, 34.497042, 1.246524) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +932.132918
Potential:     -981.317573
External:        +0.000000
XC:            -8091.798182
Entropy (-ST):   -1.250186
Local:           -1.363523
--------------------------
Free energy:   -8143.596547
Extrapolated:  -8142.971453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.76872    1.31503
  0   611      0.87254    0.80938
  0   612      0.94642    0.49023
  0   613      1.05421    0.19901

  1   610      0.69100    1.61363
  1   611      0.72182    1.50842
  1   612      0.75139    1.39081
  1   613      0.79047    1.21398


Fermi level: 0.83394

No gap

Forces in eV/Ang:
  0 Cu   -0.02861   -0.05205   -0.01461
  1 Cu    0.04185    0.00786   -0.04951
  2 Cu    0.05465   -0.08856   -0.03737
  3 Cu   -0.00831   -0.00946    0.01013
  4 Cu   -0.00397   -0.00465    0.01256
  5 Cu   -0.02719   -0.00969   -0.00675
  6 Cu   -0.02505    0.00065   -0.02637
  7 Cu    0.01058   -0.04150    0.01073
  8 Cu   -0.02811    0.00616    0.02923
  9 Cu    0.02412   -0.00098    0.00369
 10 Cu    0.02385    0.02517   -0.01074
 11 Cu    0.01985    0.03592   -0.01438
 12 Cu    0.02583   -0.00172   -0.03331
 13 Cu    0.03741    0.01589    0.00560
 14 Cu    0.01004    0.00434    0.01850
 15 Cu   -0.03526    0.02184    0.00840
 16 Cu   -0.02430   -0.00778    0.01236
 17 Cu   -0.00897    0.01025    0.01269
 18 Cu   -0.00133    0.01101    0.00282
 19 Cu    0.00291    0.00414    0.06433
 20 Cu   -0.04602    0.00190   -0.00081
 21 Cu   -0.02015    0.00956    0.02022
 22 Cu   -0.00085   -0.01581   -0.01315
 23 Cu    0.01575   -0.01780    0.00139
 24 Cu   -0.00940    0.00616   -0.00053
 25 Cu   -0.01710    0.03951   -0.01747
 26 Cu    0.00345   -0.00048    0.01945
 27 Cu   -0.02965    0.00101    0.00223
 28 Cu    0.01584    0.01544    0.00100
 29 Cu    0.02601    0.00674   -0.01675
 30 Cu   -0.00047   -0.00297   -0.02068
 31 Cu    0.01516    0.00873    0.02730
 32 Cu    0.01327   -0.01050   -0.01848
 33 Cu   -0.00662    0.01662    0.01867
 34 Cu   -0.03280    0.02681    0.00282
 35 Cu   -0.01344   -0.04402   -0.01333
 36 Cu    0.01732   -0.00898    0.02872
 37 Cu   -0.03469   -0.03523   -0.07118
 38 Cu    0.02226   -0.00002   -0.00818
 39 Cu   -0.02279   -0.02206   -0.03868
 40 Cu   -0.02089   -0.05617    0.03848
 41 Cu    0.02298    0.03616    0.03598
 42 Cu    0.08739    0.00715    0.03118
 43 Cu    0.04858   -0.02950    0.00022
 44 Cu    0.01375   -0.00506   -0.04101
 45 Cu   -0.04224   -0.01048   -0.01777
 46 Cu    0.00551   -0.06121    0.00998
 47 Cu    0.04147   -0.06114    0.02606
 48 Cu   -0.03129   -0.02461   -0.03245
 49 Cu    0.05168    0.01796   -0.06299
 50 Cu    0.03034    0.05652   -0.00625
 51 Cu   -0.03555   -0.00855    0.02449
 52 Cu   -0.01741   -0.00657   -0.03850
 53 Cu    0.01723   -0.00322    0.01521
 54 Cu   -0.02101   -0.00531   -0.05242
 55 Cu    0.01728    0.01671    0.03588
 56 Cu   -0.00585   -0.00975   -0.01468
 57 Cu    0.01999   -0.00097    0.01119
 58 Cu    0.03716    0.01906    0.01958
 59 Cu    0.00548    0.01644   -0.04085
 60 Cu    0.01846    0.00093    0.01586
 61 Cu    0.02063   -0.00545   -0.00185
 62 Cu    0.00337   -0.01106   -0.01214
 63 Cu   -0.01941   -0.01689    0.01753
 64 Cu   -0.00596   -0.00130    0.01257
 65 Cu   -0.02068   -0.01194    0.01755
 66 Cu    0.00188   -0.01090    0.03141
 67 Cu    0.01145    0.01417    0.04065
 68 Cu   -0.02878   -0.02000    0.00780
 69 Cu   -0.02188   -0.00122    0.01204
 70 Cu    0.02956    0.00362    0.01956
 71 Cu    0.03080    0.01694    0.01437
 72 Cu   -0.00577    0.00125    0.05202
 73 Cu   -0.00431   -0.00581    0.01632
 74 Cu   -0.00347    0.00175   -0.00639
 75 Cu   -0.01515    0.01526    0.01697
 76 Cu   -0.00922    0.01495   -0.01568
 77 Cu    0.01385   -0.01900    0.02173
 78 Cu   -0.00919   -0.00025   -0.00356
 79 Cu    0.02360    0.02512   -0.03081
 80 Cu   -0.01872   -0.01468    0.00673
 81 Cu    0.00544    0.01517    0.00810
 82 Cu    0.03873   -0.00187   -0.01357
 83 Cu   -0.01958    0.03825    0.03631
 84 Cu    0.02157   -0.01400   -0.00170
 85 Cu    0.00680   -0.01320    0.02080
 86 Cu   -0.03949   -0.02932    0.04560
 87 Cu   -0.04637    0.01336    0.00960
 88 Cu   -0.03701    0.05488    0.06614
 89 Cu   -0.01204   -0.01378   -0.03882
 90 Cu    0.02571   -0.00345   -0.02073
 91 Cu    0.01340   -0.00816   -0.01546
 92 Cu   -0.02112    0.02867   -0.00593
 93 Cu   -0.06125   -0.00969   -0.00272
 94 Cu    0.02638    0.04295    0.22327
 95 Cu   -0.00641    0.04446   -0.05625
 96 Cl   -0.02137    0.05782   -0.01870
 97 Cl    0.05249    0.01205   -0.05370
 98 Cl   -0.01513   -0.01796    0.07577
 99 Cl   -0.02879   -0.03369    0.08420
100 Cl    0.00296   -0.00096    0.01572
101 Cl   -0.01369    0.05208    0.06832
102 Cl    0.11074    0.01001    0.02514
103 Cl   -0.02344    0.03957   -0.10827
104 Cl    0.05142   -0.00969   -0.04126
105 Cl   -0.05143   -0.03207    0.01612
106 Cl   -0.00155    0.06301   -0.02350
107 Cl    0.06345   -0.02238    0.01098
108 Cl   -0.00008    0.02374   -0.08281
109 Cl   -0.10575    0.04777   -0.10210
110 Cl    0.00962    0.02778   -0.00083
111 Cl    0.04907   -0.01580   -0.04779
112 Cl    0.01376   -0.03978    0.01994
113 Cl   -0.10448   -0.04263   -0.02988
114 Cl    0.01365    0.07982    0.05394
115 Cl   -0.11353    0.09345   -0.06778
116 Cl   -0.01117   -0.02032    0.09001
117 Cl   -0.02957   -0.10478   -0.02603
118 Cl   -0.03078    0.02041   -0.07850
119 Cl    0.04008   -0.02657   -0.06580

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |   Cl      Cl                    |  
 |    |        Cu              Cl  |  
 |    |                    Cl      |  
 |  Cl|   CllCu   Cl               |  
 |    |                      Cl   Cu  
 |    | Cl              Cl  CCu    |  
 |    | Cu    CCl      Cu          |  
 |    | Cu       Cu    Cu Cu   CCu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu   Cu     |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |   CCu   Cu       Cu    Cu   Cu  |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu             Cu   Cu  
 |    | Cu    Cu       Cu   Cu     |  
 | Cu | Cu       Cu   Cu           |  
 |    |  ClCu    Cul      Cu    Cu |  
 |    |                   Cu Cl    |  
 |    Cu       Cu   Cu             |  
 |    |      Clu     Cl            |  
 |    |    Cu          Cu  Cl      |  
 |    |      Cl              Cl    |  
 |    |                            |  
 |    |   Cl                       |  
 |    |            Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.426016   -0.284080    6.930077    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.461817    1.873793   10.618916    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.245273    1.877291   10.578906    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.911419    0.022416    9.966164    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.369679   -0.007693   11.121142    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.599287    1.846961   11.723172    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.711632    1.807825   11.859325    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.497693    0.055367   11.186752    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.817644   -0.011985   12.259928    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.100014    1.839844   12.908390    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.236104    1.812698   12.922011    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.979967   -0.028815   12.388661    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.343959   -0.006477   13.533452    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.550464    1.822235   14.117565    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.439605    1.824279   14.042971    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.189282   -0.016079   13.442118    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.795549   -0.024242   14.713545    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.760531    1.826626   15.247340    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.928030    1.829970   15.254916    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.687080   -0.031260   14.643985    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.027579   -0.023164   15.802817    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.281110    1.818699   16.380141    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.393444    1.819383   16.438961    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.160960   -0.029214   15.846763    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.516088   -0.025530   16.989870    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.749933    1.813356   17.571899    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.588590    1.815443   17.587808    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.337401   -0.028440   17.020638    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.986505   -0.041552   18.159073    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.219772    1.808876   18.771883    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.106272    1.820804   18.714448    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.842236   -0.037780   18.149392    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.170430   -0.040952   19.345663    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.430831    1.810548   19.929953    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.582731    1.802035   19.894833    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.346634   -0.029303   19.328426    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.674922   -0.034433   20.502893    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.935502    1.818410   21.064449    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.760943    1.796119   21.133081    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.823032   -0.041698   20.495170    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.198378   -0.024228   21.612412    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.406619    1.778358   22.235676    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.273509    1.821747   22.202067    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.032116   -0.033871   21.700176    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.372312   -0.081736   22.842130    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.706779    1.739744   23.542643    ( 0.0000,  0.0000,  0.0000)
  46 Cu     4.166269    2.357858   26.497853    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.491805    0.013183   22.846052    ( 0.0000,  0.0000,  0.0000)
  48 Cu     2.971268    3.446266    7.502375    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.477181    5.514300   10.673061    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.160405    5.517660   10.479146    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.159607    3.699422    9.919508    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.380853    3.685707   11.236461    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.570545    5.552492   11.690624    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.756393    5.570404   11.846627    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.407426    3.697260   11.142718    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.843348    3.717297   12.308560    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.101096    5.515470   12.883907    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.208213    5.550905   12.929345    ( 0.0000,  0.0000,  0.0000)
  59 Cu     1.992658    3.695867   12.418971    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.349472    3.689100   13.516226    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.551892    5.534546   14.114109    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.440763    5.553439   14.049028    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.172229    3.691317   13.461324    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.785784    3.674051   14.707535    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.759151    5.529087   15.257236    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.929162    5.537270   15.250016    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.690207    3.675634   14.651293    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.025912    3.677204   15.807804    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.281286    5.514968   16.384288    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.391305    5.516109   16.429047    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.160915    3.672925   15.828880    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.513534    3.676472   16.976999    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.747048    5.519080   17.579800    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.586332    5.516859   17.595376    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.335650    3.664261   17.023709    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.992558    3.661091   18.154778    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.225145    5.518209   18.759989    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.097452    5.520465   18.709463    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.842095    3.660457   18.167097    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.177745    3.659122   19.343167    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.430835    5.515050   19.936823    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.579550    5.510696   19.906552    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.354215    3.658378   19.308225    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.668671    3.681181   20.515170    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.914782    5.510192   21.072845    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.777760    5.501527   21.121837    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.829628    3.656600   20.478778    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.200937    3.636007   21.589209    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.445793    5.483153   22.244763    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.245856    5.525378   22.205664    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.036048    3.656398   21.694618    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.351861    3.652959   22.825152    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.637337    5.470617   23.493985    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.848190    6.048010   26.128976    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.494255    3.630374   22.864672    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.423694    5.639267   26.454954    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.207935    5.554137   24.336143    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.724570    4.248987   27.503700    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.486861    0.439092   27.458130    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.169647    1.865292   24.436404    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.731106    1.902556   26.013007    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.124968    4.929393   27.285874    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.543735    1.251913   26.819876    ( 0.0000,  0.0000,  0.0000)
 104 Cl     6.987017    3.506409    8.893595    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.295189    0.077466    6.774857    ( 0.0000,  0.0000,  0.0000)
 106 Cl     3.013235    1.696513    6.108005    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.466681    5.128283    6.103083    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.404583   -0.039843    9.212432    ( 0.0000,  0.0000,  0.0000)
 109 Cl     1.079082    3.783609    9.101139    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.666483    1.022151    5.634720    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.318793    4.333094    6.245725    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.350685   -0.180032   24.460729    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.085607    6.400401    9.201395    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.343430    3.504846   24.417145    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.718636   -0.205824   23.876891    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.582836    3.558193   23.862031    ( 0.0000,  0.0000,  0.0000)
 117 Cl     4.008410    2.467788    9.600197    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.933809    5.667580    8.923092    ( 0.0000,  0.0000,  0.0000)
 119 Cl    10.085843    1.756080    8.972910    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:07:25 -8144.947549  -2.37
iter:   2 11:12:05 -8152.881259  -2.40  -2.29
iter:   3 11:16:45 -8144.986290  -3.62  -1.82
iter:   4 11:21:24 -8143.100703  -3.16  -2.25
iter:   5 11:26:04 -8143.043217  -4.17  -2.91
iter:   6 11:30:45 -8143.077195c -4.70  -3.06
iter:   7 11:35:25 -8143.035005c -4.57  -3.04
iter:   8 11:40:06 -8143.026256c -4.78  -3.31
iter:   9 11:44:49 -8143.023440c -5.66  -3.16
iter:  10 11:49:32 -8143.027421c -5.65  -3.32
iter:  11 11:54:14 -8143.035959c -5.56  -3.37
iter:  12 11:58:58 -8143.024091c -5.51  -3.47
iter:  13 12:03:40 -8143.031241c -5.63  -3.44
iter:  14 12:08:23 -8143.032865c -6.09  -3.77
iter:  15 12:13:06 -8143.026101c -6.29  -3.88
iter:  16 12:17:50 -8143.028750c -6.52  -3.88
iter:  17 12:22:35 -8143.027261c -6.85  -3.82
iter:  18 12:27:20 -8143.030354c -6.94  -4.03c
iter:  19 12:32:05 -8143.029454c -7.51c -4.14c

Converged after 19 iterations.

Dipole moment: (-1.052501, 34.759162, 1.237226) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +927.981841
Potential:     -978.063192
External:        +0.000000
XC:            -8090.888423
Entropy (-ST):   -1.249905
Local:           -1.434728
--------------------------
Free energy:   -8143.654407
Extrapolated:  -8143.029454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.76604    1.33477
  0   611      0.87245    0.81816
  0   612      0.95107    0.47955
  0   613      1.05825    0.19493

  1   610      0.69350    1.61123
  1   611      0.72433    1.50555
  1   612      0.75761    1.37165
  1   613      0.79322    1.20918


Fermi level: 0.83568

No gap

Forces in eV/Ang:
  0 Cu   -0.07121    0.23923    0.00090
  1 Cu    0.03262    0.02085   -0.09354
  2 Cu    0.00850   -0.01750   -0.01668
  3 Cu   -0.00041   -0.02808   -0.00569
  4 Cu   -0.00315    0.00386    0.01165
  5 Cu    0.02799   -0.00269   -0.00475
  6 Cu   -0.00366    0.00713    0.02207
  7 Cu   -0.00390   -0.06088   -0.02402
  8 Cu   -0.00920    0.00248    0.06576
  9 Cu    0.00564    0.00319   -0.01155
 10 Cu    0.03666    0.02416   -0.02519
 11 Cu   -0.00538    0.01748   -0.02583
 12 Cu    0.02554   -0.00061   -0.03282
 13 Cu    0.03821    0.01668   -0.00574
 14 Cu   -0.00087    0.00964    0.01739
 15 Cu   -0.02585    0.00306    0.00304
 16 Cu    0.00024    0.00068   -0.00589
 17 Cu   -0.00532   -0.00734    0.01525
 18 Cu    0.00203    0.00404   -0.01621
 19 Cu   -0.00161   -0.00248    0.04454
 20 Cu   -0.02688   -0.00550    0.01546
 21 Cu   -0.01058    0.00613    0.01342
 22 Cu   -0.00330   -0.00075   -0.02068
 23 Cu    0.01004   -0.00616   -0.01666
 24 Cu   -0.02343   -0.00035   -0.00124
 25 Cu   -0.00962    0.02205    0.00792
 26 Cu    0.00637    0.00787    0.01615
 27 Cu   -0.01349   -0.00883   -0.00253
 28 Cu    0.00295    0.01061    0.00945
 29 Cu    0.00616    0.01153   -0.02375
 30 Cu    0.01064   -0.00297   -0.02464
 31 Cu    0.01167    0.01199    0.03517
 32 Cu    0.00507   -0.01010   -0.01084
 33 Cu    0.01063    0.00300   -0.01363
 34 Cu   -0.03950    0.01022    0.03372
 35 Cu   -0.00138   -0.04388    0.01436
 36 Cu   -0.00930    0.01008    0.05056
 37 Cu    0.00893   -0.02159   -0.00371
 38 Cu    0.03332   -0.00952   -0.00128
 39 Cu   -0.01390   -0.02387   -0.01828
 40 Cu   -0.01254   -0.03326    0.02180
 41 Cu    0.02915    0.04807    0.03122
 42 Cu    0.04323    0.00020    0.00504
 43 Cu    0.03749   -0.05807    0.00504
 44 Cu   -0.00452   -0.00324   -0.07357
 45 Cu   -0.05586    0.00690    0.00646
 46 Cu    0.01162   -0.10123   -0.05646
 47 Cu    0.01798   -0.02760    0.01970
 48 Cu   -0.06242    0.07526    0.10891
 49 Cu    0.03641    0.02089   -0.10271
 50 Cu    0.01673    0.01973   -0.01521
 51 Cu   -0.01056    0.01211    0.00583
 52 Cu   -0.02567    0.00123   -0.02500
 53 Cu    0.03605   -0.00803   -0.00628
 54 Cu   -0.00499   -0.00253   -0.01829
 55 Cu    0.03129   -0.01827    0.00686
 56 Cu   -0.03217   -0.00951   -0.01766
 57 Cu   -0.00440   -0.00125    0.01906
 58 Cu    0.04886    0.00787   -0.01146
 59 Cu   -0.00949    0.02755   -0.04344
 60 Cu    0.01538    0.01133   -0.01190
 61 Cu    0.03052    0.00670   -0.01495
 62 Cu   -0.00279   -0.01116   -0.00073
 63 Cu   -0.00317   -0.00560    0.00388
 64 Cu    0.00650    0.00375   -0.01359
 65 Cu   -0.00984   -0.00690    0.00744
 66 Cu    0.00404   -0.01061    0.00151
 67 Cu    0.00666    0.00906    0.02332
 68 Cu   -0.02602   -0.01181    0.01988
 69 Cu   -0.00875    0.01657    0.02440
 70 Cu    0.00310    0.00543    0.01530
 71 Cu    0.01030    0.01201   -0.00680
 72 Cu   -0.00883    0.00280    0.04257
 73 Cu   -0.00360   -0.00432   -0.00544
 74 Cu    0.01564    0.00143   -0.00930
 75 Cu    0.00248    0.01885    0.00508
 76 Cu   -0.00570    0.01925   -0.00431
 77 Cu   -0.00180   -0.01005    0.01573
 78 Cu    0.02521   -0.00022    0.02129
 79 Cu    0.01529    0.03380   -0.00928
 80 Cu   -0.02788   -0.00303    0.01655
 81 Cu    0.00141   -0.00408   -0.00373
 82 Cu   -0.00692    0.00505    0.00413
 83 Cu   -0.02754    0.03026    0.05812
 84 Cu   -0.00173   -0.02591    0.01034
 85 Cu    0.01361   -0.00239    0.00258
 86 Cu   -0.02437   -0.00011    0.01787
 87 Cu   -0.03896    0.00872   -0.00471
 88 Cu   -0.00917    0.01628    0.06159
 89 Cu   -0.01326   -0.01671   -0.01405
 90 Cu    0.04749    0.00063   -0.01248
 91 Cu    0.01689    0.00202   -0.00102
 92 Cu    0.01537    0.01520   -0.00629
 93 Cu   -0.06082   -0.00797   -0.00552
 94 Cu    0.06779    0.08048    0.17327
 95 Cu   -0.01915    0.03312   -0.02554
 96 Cl   -0.06482    0.12141   -0.05076
 97 Cl   -0.02630    0.02281    0.05846
 98 Cl   -0.04159   -0.02543    0.13935
 99 Cl   -0.02891   -0.10365   -0.00181
100 Cl    0.01321   -0.02511   -0.00577
101 Cl   -0.00825    0.06185    0.00990
102 Cl    0.13601    0.04592    0.01409
103 Cl   -0.00622    0.05310   -0.08033
104 Cl    0.03285    0.02871    0.00026
105 Cl   -0.00349   -0.00043   -0.02461
106 Cl    0.05278   -0.36030   -0.04083
107 Cl    0.05939   -0.21389   -0.03349
108 Cl   -0.01084   -0.00576   -0.00538
109 Cl    0.05259    0.01462   -0.10566
110 Cl   -0.03893    0.01351    0.04785
111 Cl    0.02340   -0.01368   -0.05314
112 Cl    0.01080   -0.01721    0.01847
113 Cl   -0.01507   -0.02127    0.03699
114 Cl    0.02247    0.05086    0.01372
115 Cl   -0.05291    0.00473   -0.00874
116 Cl   -0.04515   -0.00177    0.01756
117 Cl    0.01979   -0.00271   -0.09260
118 Cl   -0.07420   -0.06025   -0.01139
119 Cl   -0.01266    0.02966   -0.01467

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    Cl     Cl                    |  
 |    |        Cu              Cl  |  
 |    |                    Cl      |  
 |  Cl|   CllCu   Cl               |  
 |    |             Cu       Cl   Cu  
 |    | Cl              Cl  CCu    |  
 |    | Cu    CClCu    Cu          |  
 |    | Cu       Cu   Cu  Cu   CCu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu   Cu     |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |   CCu   Cu       Cu    Cu   Cu  |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu             Cu    |  
 |    | Cu    Cu       Cu   Cu     |  
 | Cu | Cu       Cu    Cu          |  
 |    |  ClCu    Cul      Cu    Cu |  
 |    |                   Cu Cl    |  
 |    Cu       Cu   Cu       Cu    |  
 |    |      Clu     Cl            |  
 |    |                Cu  Cl      |  
 |    |    CuCl               Cl   |  
 |    |                            |  
 |    |                            |  
 |    |   Cl       Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.382905   -0.313166    6.907835    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.480066    1.879477   10.580618    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.266887    1.828647   10.585089    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.959668    0.013430    9.958367    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.392183    0.002214   11.130030    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.594939    1.846906   11.723835    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.713001    1.811660   11.832977    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.493912    0.050450   11.185213    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.818508   -0.017282   12.255755    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.098471    1.842874   12.904827    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.242653    1.822367   12.913487    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.987025   -0.020977   12.389414    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.339509   -0.006511   13.527584    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.555449    1.823502   14.114156    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.436684    1.822942   14.040472    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.188937   -0.009177   13.439786    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.787926   -0.027168   14.716124    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.757718    1.831398   15.244836    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.925605    1.829180   15.256759    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.683152   -0.029973   14.645528    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.016957   -0.020379   15.796628    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.275841    1.820887   16.389585    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.391680    1.812994   16.439574    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.160773   -0.035978   15.849565    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.517383   -0.019607   16.995010    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.744661    1.820541   17.566594    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.587837    1.810501   17.594897    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.330219   -0.028736   17.023040    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.990697   -0.039220   18.166323    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.234572    1.806636   18.780659    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.097081    1.821426   18.731145    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.838668   -0.038414   18.154359    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.177130   -0.042460   19.348162    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.419964    1.812718   19.937902    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.587736    1.812490   19.904624    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.340197   -0.024303   19.335613    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.668689   -0.039442   20.514740    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.920336    1.813451   21.083613    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.769401    1.795893   21.129808    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.825908   -0.047276   20.506322    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.200223   -0.029608   21.634866    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.415788    1.798458   22.246115    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.264129    1.823560   22.210815    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.043883   -0.029101   21.703325    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.370291   -0.078461   22.865866    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.662440    1.744576   23.514364    ( 0.0000,  0.0000,  0.0000)
  46 Cu     4.206787    2.321104   26.500576    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.507589   -0.018209   22.882836    ( 0.0000,  0.0000,  0.0000)
  48 Cu     2.963216    3.436144    7.363251    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.479926    5.530427   10.649491    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.180132    5.550619   10.482509    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.146347    3.692918    9.922216    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.391590    3.680410   11.203542    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.584887    5.550580   11.689172    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.749371    5.565703   11.832112    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.411976    3.699848   11.118493    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.844230    3.715682   12.299731    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.100865    5.510657   12.882155    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.210734    5.547778   12.927668    ( 0.0000,  0.0000,  0.0000)
  59 Cu     1.991444    3.694348   12.407449    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.352263    3.685413   13.510808    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.550248    5.526744   14.110506    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.443863    5.554050   14.041007    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.176494    3.688198   13.449487    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.786186    3.671330   14.714843    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.753942    5.524983   15.261616    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.924590    5.538279   15.257690    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.690110    3.675864   14.651462    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.021825    3.671390   15.803744    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.275893    5.509473   16.380374    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.395432    5.515611   16.435026    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.167375    3.675208   15.833781    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.514804    3.673582   16.985333    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.745132    5.519931   17.592336    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.580385    5.516901   17.594545    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.331580    3.661906   17.030680    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.991223    3.662719   18.156679    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.234267    5.515441   18.770128    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.084860    5.522088   18.709087    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.843115    3.660192   18.170640    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.183969    3.658130   19.340867    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.431931    5.524711   19.937500    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.594322    5.512656   19.916754    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.354348    3.660940   19.317083    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.662999    3.688038   20.521947    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.912541    5.511326   21.093701    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.774235    5.500897   21.142503    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.831716    3.661632   20.496153    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.201408    3.651454   21.618499    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.452483    5.473441   22.258888    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.249829    5.524815   22.206322    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.029301    3.654609   21.679333    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.330295    3.649122   22.836490    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.617138    5.455996   23.498166    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.943545    6.041484   26.259077    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.513039    3.647179   22.883255    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.466862    5.708461   26.493325    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.182059    5.550760   24.391842    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.730630    4.185573   27.552794    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.454739    0.447522   27.530545    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.156119    1.865526   24.448379    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.722315    1.960798   26.004120    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.191544    4.973710   27.267496    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.526982    1.302871   26.798961    ( 0.0000,  0.0000,  0.0000)
 104 Cl     6.981309    3.462403    8.921127    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.272275    0.062616    6.767651    ( 0.0000,  0.0000,  0.0000)
 106 Cl     3.025596    1.651234    6.003460    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.538074    5.130221    5.996183    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.375552   -0.030179    9.163965    ( 0.0000,  0.0000,  0.0000)
 109 Cl     1.091380    3.819164    9.040396    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.644642    1.029361    5.651859    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.369760    4.323159    6.222025    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.357095   -0.195203   24.472442    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.024220    6.353025    9.225610    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.357390    3.512785   24.467601    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.645444   -0.144027   23.871702    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.508559    3.584530   23.918775    ( 0.0000,  0.0000,  0.0000)
 117 Cl     3.980503    2.465113    9.553273    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.903903    5.641516    8.877137    ( 0.0000,  0.0000,  0.0000)
 119 Cl    10.123018    1.760565    8.972846    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:39:45 -8148.209309  -1.78
iter:   2 12:44:31 -8171.254343  -1.84  -2.05
iter:   3 12:49:19 -8148.930028  -3.00  -1.59
iter:   4 12:54:00 -8143.895597  -2.64  -2.06
iter:   5 12:58:34 -8143.372361  -3.58  -2.51
iter:   6 13:03:07 -8143.394243c -4.64  -2.62
iter:   7 13:07:40 -8143.806445c -3.33  -2.69
iter:   8 13:12:16 -8143.232294c -4.13  -2.54
iter:   9 13:16:50 -8143.327093c -4.06  -2.76
iter:  10 13:21:21 -8143.174876c -4.60  -2.79
iter:  11 13:25:54 -8143.083744c -4.37  -2.93
iter:  12 13:30:26 -8143.086846c -5.68  -3.11
iter:  13 13:34:58 -8143.091385c -5.66  -3.19
iter:  14 13:39:30 -8143.082550c -5.30  -3.30
iter:  15 13:44:02 -8143.092182c -5.64  -3.19
iter:  16 13:48:36 -8143.081097c -5.73  -3.28
iter:  17 13:53:08 -8143.096149c -5.69  -3.39
iter:  18 13:57:41 -8143.083005c -5.47  -3.54
iter:  19 14:02:13 -8143.083913c -5.77  -3.34
iter:  20 14:06:46 -8143.089828c -6.13  -3.83
iter:  21 14:11:17 -8143.085979c -6.70  -3.94
iter:  22 14:15:48 -8143.088077c -6.86  -3.94
iter:  23 14:20:19 -8143.089205c -6.80  -4.09c
iter:  24 14:24:48 -8143.089870c -7.04  -4.17c
iter:  25 14:29:16 -8143.088137c -7.23  -4.20c
iter:  26 14:33:45 -8143.088269c -8.06c -4.43c

Converged after 26 iterations.

Dipole moment: (0.459696, 34.526440, 1.214760) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +920.392147
Potential:     -972.198155
External:        +0.000000
XC:            -8089.215116
Entropy (-ST):   -1.249098
Local:           -1.442596
--------------------------
Free energy:   -8143.712818
Extrapolated:  -8143.088269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.74854    1.37369
  0   611      0.86155    0.82937
  0   612      0.94927    0.45521
  0   613      1.05605    0.18397

  1   610      0.68592    1.60804
  1   611      0.71917    1.49266
  1   612      0.75416    1.34926
  1   613      0.78805    1.19275


Fermi level: 0.82709

No gap

Forces in eV/Ang:
  0 Cu   -0.06751    0.18894   -0.03133
  1 Cu    0.02993    0.05537   -0.09538
  2 Cu   -0.06669    0.08106   -0.04168
  3 Cu    0.00662   -0.03678    0.00367
  4 Cu   -0.02730    0.00926   -0.00449
  5 Cu    0.09727   -0.01068   -0.01102
  6 Cu    0.01453    0.03322    0.01657
  7 Cu   -0.03470   -0.06279   -0.03787
  8 Cu    0.02680   -0.01190    0.09068
  9 Cu   -0.01519   -0.01208   -0.02377
 10 Cu    0.04495    0.01341   -0.02889
 11 Cu   -0.02532   -0.01076   -0.05511
 12 Cu    0.03886   -0.00515   -0.02364
 13 Cu    0.02900    0.02520    0.00367
 14 Cu   -0.01413    0.02535    0.02204
 15 Cu    0.00005   -0.02837    0.01427
 16 Cu    0.03497    0.01076   -0.02893
 17 Cu    0.00113   -0.03072    0.01973
 18 Cu    0.01395    0.00642   -0.02817
 19 Cu   -0.00997   -0.01242    0.02446
 20 Cu    0.01077   -0.01657    0.04953
 21 Cu    0.00208    0.00032   -0.00920
 22 Cu   -0.00275    0.02150   -0.02576
 23 Cu    0.00128    0.01779   -0.03897
 24 Cu   -0.04478   -0.01584   -0.00207
 25 Cu    0.00302   -0.01210    0.06523
 26 Cu    0.01286    0.02099    0.00297
 27 Cu    0.01523   -0.02018    0.00030
 28 Cu   -0.01998    0.00713    0.00639
 29 Cu   -0.04074    0.01759   -0.04180
 30 Cu    0.02483   -0.00586   -0.04765
 31 Cu    0.01498    0.01529    0.04076
 32 Cu   -0.00987   -0.00416   -0.00490
 33 Cu    0.05307   -0.02984   -0.03342
 34 Cu   -0.05383   -0.01141    0.06034
 35 Cu    0.01622   -0.04351    0.02042
 36 Cu   -0.00862    0.04263    0.04851
 37 Cu    0.06422    0.00535    0.03400
 38 Cu    0.00101   -0.00251    0.00482
 39 Cu    0.00117   -0.01219   -0.02183
 40 Cu   -0.01400   -0.01458   -0.00619
 41 Cu    0.04254    0.03040    0.03378
 42 Cu    0.03047   -0.02102   -0.04172
 43 Cu   -0.00877   -0.07535   -0.01449
 44 Cu   -0.02150    0.00557   -0.09838
 45 Cu   -0.05042    0.02697    0.06267
 46 Cu   -0.03243   -0.11557    0.01318
 47 Cu   -0.01010    0.02559   -0.02405
 48 Cu   -0.09102    0.05317    0.07154
 49 Cu    0.00783   -0.02853   -0.11079
 50 Cu    0.00138   -0.03754   -0.01927
 51 Cu    0.04279    0.01614    0.00755
 52 Cu   -0.02058    0.02095   -0.01899
 53 Cu    0.03221   -0.00335   -0.02354
 54 Cu    0.01912   -0.00481   -0.01837
 55 Cu    0.02668   -0.06208   -0.03508
 56 Cu   -0.04320   -0.00309    0.00094
 57 Cu   -0.02704    0.00455    0.02575
 58 Cu    0.06059    0.00160   -0.05442
 59 Cu   -0.01120    0.03693   -0.08020
 60 Cu    0.00362    0.02719   -0.04298
 61 Cu    0.04173    0.03133   -0.01199
 62 Cu   -0.01841   -0.02817    0.02366
 63 Cu    0.00133    0.00700    0.01713
 64 Cu    0.01845    0.01926   -0.03585
 65 Cu    0.00920   -0.00352   -0.02012
 66 Cu    0.01416   -0.02042   -0.03033
 67 Cu   -0.00648   -0.00068    0.01342
 68 Cu   -0.01028    0.00625    0.03562
 69 Cu    0.01210    0.04411    0.04478
 70 Cu   -0.03111    0.01601   -0.00693
 71 Cu   -0.01859    0.00792   -0.03979
 72 Cu   -0.01733    0.00897    0.01870
 73 Cu   -0.00143   -0.00475   -0.04560
 74 Cu    0.04157    0.00616   -0.00534
 75 Cu    0.01891    0.02049   -0.01479
 76 Cu   -0.00539    0.01519    0.00962
 77 Cu   -0.03989    0.00564    0.00130
 78 Cu    0.07937    0.00576    0.05124
 79 Cu    0.00381    0.04015    0.01233
 80 Cu   -0.03967    0.01209    0.03672
 81 Cu   -0.00040   -0.03825   -0.01857
 82 Cu   -0.07399   -0.00569    0.02596
 83 Cu   -0.04203    0.01027    0.06906
 84 Cu   -0.00252   -0.05379    0.01168
 85 Cu    0.02486    0.01120   -0.01724
 86 Cu   -0.01712    0.01225   -0.05553
 87 Cu   -0.02247   -0.00194   -0.03566
 88 Cu    0.01999   -0.02714    0.00191
 89 Cu   -0.02275    0.00957   -0.00016
 90 Cu    0.06649    0.00162   -0.01764
 91 Cu    0.02672   -0.00406    0.02701
 92 Cu    0.03815    0.01049   -0.00521
 93 Cu   -0.05871   -0.00636   -0.00616
 94 Cu    0.02665    0.07715    0.27162
 95 Cu   -0.05822    0.01240   -0.01146
 96 Cl    0.01971   -0.02034   -0.01396
 97 Cl    0.00362    0.05214   -0.01035
 98 Cl   -0.02172    0.12274    0.10199
 99 Cl    0.06492   -0.18516   -0.07947
100 Cl    0.05057   -0.03214   -0.07087
101 Cl   -0.01908    0.04579    0.03939
102 Cl    0.04947    0.03263    0.03449
103 Cl   -0.02424    0.02400   -0.00225
104 Cl   -0.01762    0.03931   -0.06193
105 Cl   -0.05804   -0.02894    0.00661
106 Cl    0.00896   -0.11441    0.10052
107 Cl    0.02674   -0.19349    0.10489
108 Cl    0.02198   -0.01884    0.00465
109 Cl   -0.01602    0.00671    0.01506
110 Cl   -0.00432    0.02264    0.01524
111 Cl    0.05783   -0.01503   -0.06140
112 Cl   -0.01932    0.03615    0.04171
113 Cl   -0.04967   -0.06110    0.06559
114 Cl    0.02537    0.05425    0.01684
115 Cl   -0.08104    0.01577   -0.06736
116 Cl    0.00267    0.01813   -0.05469
117 Cl    0.03189   -0.09571    0.11373
118 Cl   -0.08632   -0.00119   -0.03347
119 Cl   -0.04715    0.01262   -0.01800

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    Cl     Cl                    |  
 |    |        Cu              Cl  |  
 |    |                    Cl      |  
 |  Cl|   CllCu   Cl               |  
 |    |             Cu       Cl   Cu  
 |    | Cl              Cl  Cu     |  
 |    | Cu    CClCu    Cu          |  
 |    | Cu       Cu   Cu  Cu   CCu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu   Cu     |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |   CCu   Cu       Cu    Cu   Cu  |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu             Cu    |  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu       Cu    Cu          |  
 |    |  ClCu    Cul      Cu    Cu |  
 |    |                   Cu Cl    |  
 |    Cu       Cu   Cu       Cu    |  
 |    |      Clu     Cl            |  
 |    |                Cu  Cl      |  
 |    |    CuCl               Cl   |  
 |    |                            |  
 |    |                            |  
 |    |   Cl       Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.366773   -0.315379    6.912388    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.487733    1.887336   10.556315    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.267141    1.822560   10.576676    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.963080    0.006994    9.956847    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.394609    0.005171   11.132571    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.599227    1.845443   11.722947    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.713204    1.815744   11.825867    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.493362    0.038388   11.181265    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.819703   -0.018743   12.268374    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.099386    1.842499   12.902982    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.250544    1.827996   12.907324    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.988431   -0.017823   12.381691    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.345324   -0.007220   13.522567    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.562602    1.827739   14.113037    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.434980    1.826308   14.045386    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.187485   -0.007562   13.442028    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.788795   -0.026740   14.713137    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.757069    1.831290   15.246129    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.927090    1.831083   15.255792    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.681469   -0.029329   14.654996    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.012082   -0.020208   15.800978    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.272809    1.823065   16.396085    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.391725    1.813175   16.434083    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.163114   -0.036257   15.845961    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.512524   -0.017666   16.999046    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.742231    1.825075   17.570825    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.588734    1.810792   17.598235    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.328741   -0.030247   17.021927    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.991654   -0.036112   18.166630    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.237108    1.808612   18.774985    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.094974    1.820904   18.733542    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.838730   -0.036274   18.162677    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.179529   -0.043868   19.346457    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.421082    1.810440   19.939175    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.581942    1.816656   19.913059    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.337562   -0.028070   19.339273    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.666986   -0.036923   20.525344    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.917239    1.808580   21.089864    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.774617    1.795662   21.126371    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.826310   -0.050260   20.501043    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.197852   -0.037183   21.641066    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.422548    1.807937   22.251415    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.270760    1.821487   22.213995    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.050079   -0.036092   21.701262    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.368699   -0.078269   22.855322    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.649614    1.746618   23.510003    ( 0.0000,  0.0000,  0.0000)
  46 Cu     4.205024    2.303375   26.495394    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.515098   -0.028444   22.892148    ( 0.0000,  0.0000,  0.0000)
  48 Cu     2.948579    3.437388    7.371653    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.486416    5.532539   10.625638    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.185654    5.556109   10.481208    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.143967    3.691615    9.924676    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.391768    3.681874   11.192182    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.591555    5.550115   11.690144    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.748904    5.564105   11.822784    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.417471    3.697250   11.117049    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.841019    3.713920   12.297772    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.100781    5.510972   12.887091    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.220250    5.548920   12.922294    ( 0.0000,  0.0000,  0.0000)
  59 Cu     1.992197    3.699381   12.391834    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.354641    3.687805   13.508423    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.556283    5.528206   14.107460    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.443568    5.551042   14.042937    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.177327    3.687455   13.449449    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.789229    3.673316   14.712481    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.752661    5.523581   15.261299    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.925869    5.537083   15.260688    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.690287    3.677129   14.657008    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.018368    3.669783   15.808125    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.273950    5.512435   16.386748    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.396157    5.518170   16.435106    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.169747    3.678711   15.832224    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.512699    3.673916   16.995321    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.744639    5.519926   17.592935    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.582033    5.518321   17.593238    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.331706    3.664689   17.030114    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.989751    3.665569   18.155656    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.233902    5.514336   18.771708    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.087332    5.523847   18.715494    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.844397    3.664919   18.172606    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.180964    3.657647   19.341295    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.432394    5.524945   19.935528    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.593199    5.511957   19.919112    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.348288    3.664185   19.330985    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.663317    3.682673   20.523530    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.914707    5.512141   21.098967    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.768107    5.498495   21.142070    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.826720    3.662821   20.495301    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.198304    3.657406   21.632427    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.447326    5.468174   22.253294    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.260421    5.522699   22.202940    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.032802    3.651706   21.675480    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.329451    3.649789   22.839269    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.606558    5.451910   23.497034    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.963658    6.045794   26.301621    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.512062    3.657090   22.881168    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.479488    5.716222   26.491782    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.184750    5.551539   24.399272    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.724558    4.176840   27.560914    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.450558    0.433623   27.538869    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.166773    1.864159   24.442469    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.711287    1.974095   26.013329    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.208326    4.992052   27.264151    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.520441    1.320720   26.770743    ( 0.0000,  0.0000,  0.0000)
 104 Cl     6.985387    3.461725    8.915696    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.261453    0.059097    6.765612    ( 0.0000,  0.0000,  0.0000)
 106 Cl     3.027683    1.639488    6.007927    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.557203    5.112252    6.011233    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.366100   -0.026210    9.145854    ( 0.0000,  0.0000,  0.0000)
 109 Cl     1.071053    3.830899    9.017211    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.636626    1.032039    5.661217    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.385564    4.317936    6.205233    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.361163   -0.194134   24.479021    ( 0.0000,  0.0000,  0.0000)
 113 Cl     5.003401    6.338507    9.232902    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.366822    3.526797   24.477323    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.618502   -0.130803   23.859357    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.495980    3.583655   23.933993    ( 0.0000,  0.0000,  0.0000)
 117 Cl     3.993190    2.440848    9.556068    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.888430    5.639921    8.866378    ( 0.0000,  0.0000,  0.0000)
 119 Cl    10.124552    1.757986    8.970548    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:41:04 -8145.219014  -2.61
iter:   2 14:45:34 -8155.564722  -2.21  -2.23
iter:   3 14:50:04 -8147.230905  -3.57  -1.75
iter:   4 14:54:34 -8143.792119  -2.86  -2.16
iter:   5 14:59:03 -8143.435604  -4.03  -2.63
iter:   6 15:03:33 -8143.334596c -4.55  -2.88
iter:   7 15:08:03 -8143.676804c -3.39  -2.96
iter:   8 15:12:35 -8143.179900c -4.31  -2.66
iter:   9 15:17:08 -8143.173643c -5.29  -3.06
iter:  10 15:21:40 -8143.155436c -5.41  -3.13
iter:  11 15:26:13 -8143.143979c -4.79  -3.18
iter:  12 15:30:48 -8143.157011c -5.06  -3.17
iter:  13 15:35:22 -8143.147375c -5.31  -3.36
iter:  14 15:39:56 -8143.134633c -5.79  -3.51
iter:  15 15:44:31 -8143.138216c -6.04  -3.44
iter:  16 15:49:04 -8143.169016c -4.99  -3.41
iter:  17 15:53:38 -8143.137856c -5.31  -3.21
iter:  18 15:58:11 -8143.140640c -6.28  -3.63
iter:  19 16:02:43 -8143.134040c -6.58  -3.89
iter:  20 16:07:15 -8143.136394c -7.28  -3.91
iter:  21 16:11:48 -8143.140787c -6.71  -4.03c
iter:  22 16:16:22 -8143.136751c -6.58  -3.99
iter:  23 16:20:55 -8143.137097c -7.27  -4.29c
iter:  24 16:25:28 -8143.137304c -8.34c -4.57c

Converged after 24 iterations.

Dipole moment: (0.247867, 34.631708, 1.239909) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +919.166684
Potential:     -971.184010
External:        +0.000000
XC:            -8089.045585
Entropy (-ST):   -1.251367
Local:           -1.448709
--------------------------
Free energy:   -8143.762987
Extrapolated:  -8143.137304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.74819    1.38402
  0   611      0.86312    0.83173
  0   612      0.95287    0.44980
  0   613      1.05824    0.18374

  1   610      0.68848    1.60645
  1   611      0.72191    1.49006
  1   612      0.75953    1.33462
  1   613      0.79002    1.19316


Fermi level: 0.82914

No gap

Forces in eV/Ang:
  0 Cu   -0.04733    0.02469   -0.04738
  1 Cu    0.00575    0.03586   -0.05416
  2 Cu   -0.05499    0.06466   -0.00761
  3 Cu   -0.00083    0.00266    0.03378
  4 Cu   -0.01045    0.01131   -0.01437
  5 Cu    0.06822   -0.00802   -0.00703
  6 Cu    0.01177    0.00953    0.06063
  7 Cu   -0.00460   -0.01120   -0.00756
  8 Cu    0.01957    0.00640    0.02121
  9 Cu   -0.01612   -0.02358   -0.03125
 10 Cu    0.03528    0.00578   -0.02791
 11 Cu   -0.00979   -0.01467   -0.05390
 12 Cu    0.01324    0.00228   -0.01873
 13 Cu    0.01266    0.01455   -0.02765
 14 Cu   -0.00987    0.01580    0.00992
 15 Cu    0.02202   -0.03155    0.01270
 16 Cu    0.03939    0.01381   -0.03641
 17 Cu    0.00665   -0.02480    0.00625
 18 Cu    0.00843    0.00851   -0.01220
 19 Cu   -0.00670   -0.00990    0.00104
 20 Cu    0.02730   -0.01161    0.03926
 21 Cu    0.00846   -0.00680   -0.01001
 22 Cu    0.00562    0.02543   -0.01330
 23 Cu   -0.00284    0.02998   -0.02417
 24 Cu   -0.03133   -0.02002    0.00427
 25 Cu    0.00132   -0.02133    0.06147
 26 Cu    0.00719    0.02145   -0.00809
 27 Cu    0.02761   -0.01226   -0.00609
 28 Cu   -0.01621   -0.00008   -0.00102
 29 Cu   -0.04845    0.01295   -0.02629
 30 Cu    0.01706    0.00018   -0.02394
 31 Cu    0.00555    0.01073    0.02209
 32 Cu   -0.00929    0.00460    0.00161
 33 Cu    0.04844   -0.02735   -0.03098
 34 Cu   -0.02554   -0.02656    0.04834
 35 Cu    0.01469   -0.01810    0.03049
 36 Cu   -0.00388    0.03254    0.01867
 37 Cu    0.05733    0.02016    0.04609
 38 Cu   -0.00877   -0.00163    0.01773
 39 Cu    0.00404    0.01120    0.00004
 40 Cu   -0.00159    0.00359   -0.01712
 41 Cu    0.02089    0.00553    0.01252
 42 Cu   -0.00225   -0.01439   -0.04178
 43 Cu   -0.02355   -0.03869   -0.01062
 44 Cu   -0.05066    0.01016   -0.07659
 45 Cu   -0.02775    0.01596    0.05109
 46 Cu   -0.04518   -0.04653    0.05366
 47 Cu   -0.02028    0.04305   -0.04068
 48 Cu   -0.10266   -0.03043    0.04397
 49 Cu   -0.01307   -0.00820   -0.05715
 50 Cu   -0.00111   -0.05578    0.00021
 51 Cu    0.04479    0.01324    0.00310
 52 Cu   -0.01141    0.01918    0.01357
 53 Cu    0.01397   -0.00527   -0.01222
 54 Cu    0.01866   -0.00248   -0.00905
 55 Cu    0.03596   -0.04158   -0.03525
 56 Cu   -0.02304   -0.00152    0.00410
 57 Cu   -0.02502   -0.00250    0.00142
 58 Cu    0.03363   -0.00420   -0.06359
 59 Cu   -0.00216    0.02719   -0.04985
 60 Cu   -0.00360    0.02127   -0.05262
 61 Cu    0.02994    0.02878   -0.02698
 62 Cu   -0.01878   -0.02309    0.03012
 63 Cu    0.01250    0.01120   -0.00081
 64 Cu    0.01943    0.01877   -0.04499
 65 Cu    0.01765    0.00408   -0.03616
 66 Cu    0.01457   -0.01501   -0.03058
 67 Cu   -0.01518   -0.00433    0.00472
 68 Cu    0.00663    0.01615    0.02832
 69 Cu    0.01225    0.03455    0.03889
 70 Cu   -0.03020    0.01496   -0.01613
 71 Cu   -0.02284   -0.00287   -0.02891
 72 Cu   -0.01682    0.01375    0.00488
 73 Cu    0.00182   -0.00525   -0.02838
 74 Cu    0.03204    0.00350    0.00222
 75 Cu    0.01858    0.01089   -0.01824
 76 Cu    0.00360    0.00621    0.01077
 77 Cu   -0.03670    0.00704   -0.01050
 78 Cu    0.05329    0.00270    0.05114
 79 Cu   -0.00598    0.01455    0.01862
 80 Cu   -0.02241    0.01307    0.02001
 81 Cu   -0.00729   -0.03808   -0.01660
 82 Cu   -0.06884   -0.00632    0.02142
 83 Cu   -0.02027   -0.00373    0.04007
 84 Cu   -0.00482   -0.04147    0.01607
 85 Cu    0.02555    0.01152   -0.01839
 86 Cu    0.00630    0.01064   -0.05911
 87 Cu   -0.00661   -0.01091   -0.02357
 88 Cu    0.03129   -0.03772   -0.02380
 89 Cu   -0.02595    0.02208    0.01607
 90 Cu    0.03114   -0.00727   -0.01492
 91 Cu    0.01635   -0.01074    0.03428
 92 Cu    0.02402    0.00081   -0.00938
 93 Cu   -0.02795    0.00800   -0.00698
 94 Cu    0.07945   -0.02523    0.13071
 95 Cu   -0.04144   -0.00837   -0.00543
 96 Cl    0.00140    0.01589   -0.03029
 97 Cl   -0.05585    0.05531    0.06566
 98 Cl    0.01036   -0.02636    0.04935
 99 Cl    0.03502   -0.01188   -0.03070
100 Cl    0.03020   -0.02200   -0.06413
101 Cl   -0.03908    0.06881   -0.00806
102 Cl    0.06079    0.04317    0.02459
103 Cl    0.05062   -0.01919    0.06392
104 Cl   -0.03543    0.04069   -0.05036
105 Cl   -0.06874   -0.03542    0.00949
106 Cl   -0.00470    0.01455    0.10521
107 Cl    0.02990   -0.04554    0.11624
108 Cl    0.02771   -0.01398    0.02037
109 Cl    0.07391   -0.04402    0.01737
110 Cl    0.02161    0.05141   -0.00142
111 Cl    0.04512   -0.01570   -0.05896
112 Cl   -0.01680    0.05142    0.03639
113 Cl   -0.04436   -0.07983    0.06000
114 Cl   -0.00005    0.03436    0.01190
115 Cl   -0.02629   -0.02012   -0.02004
116 Cl    0.01675    0.04281   -0.06677
117 Cl   -0.02347   -0.03615    0.05074
118 Cl   -0.07718   -0.02772   -0.04492
119 Cl   -0.07374    0.01743    0.00280

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    Cl     Cl                    |  
 |    |        Cu              Cl  |  
 |    |                    Cl      |  
 |  Cl|   CllCu   Cl               |  
 |    |             Cu       Cl   Cu  
 |    | Cl              Cl  Cu     |  
 |    | Cu    CClCu    Cu          |  
 |    | Cu       Cu    Cu Cu   CCu |  
 |    Cu   Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu   Cu     |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |   CCu   Cu       Cu    Cu   Cu  |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu             Cu    |  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu       Cu    Cu          |  
 |    |  ClCu    Cul      Cu    Cu |  
 |    |                   Cu Cl    |  
 |    Cu       Cu   Cu       Cu    |  
 |    |      Clu     Cl            |  
 |    |                Cu  Cl      |  
 |    |    CuCl                    |  
 |    |                       Cl   |  
 |    |                            |  
 |    |   Cl       Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.340118   -0.319961    6.902324    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.500769    1.900041   10.522995    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.263915    1.819198   10.570454    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.972425    0.001790    9.959452    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.396717    0.009559   11.132601    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.611913    1.842463   11.721367    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.715550    1.821471   11.825771    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.491907    0.025344   11.176600    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.822692   -0.019223   12.281897    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.098355    1.838980   12.897456    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.263819    1.835219   12.897466    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.989064   -0.015068   12.366404    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.352336   -0.008059   13.514261    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.571646    1.834338   14.107732    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.432405    1.831165   14.051230    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.188604   -0.010276   13.446573    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.793639   -0.024929   14.706561    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.757008    1.827865   15.249197    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.928644    1.834464   15.254177    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.678243   -0.030997   14.665005    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.009929   -0.022061   15.809908    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.270751    1.823472   16.399461    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.392483    1.816026   16.428171    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.164814   -0.033085   15.839762    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.503450   -0.019778   17.002596    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.739533    1.826774   17.583907    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.590394    1.815000   17.600258    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.330020   -0.033853   17.021247    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.990960   -0.033084   18.167870    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.232895    1.812820   18.767100    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.096603    1.820411   18.728837    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.840943   -0.032763   18.173248    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.180897   -0.044880   19.344399    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.428587    1.806089   19.935461    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.572291    1.816822   19.928259    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.338071   -0.036730   19.346171    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.667301   -0.030327   20.537250    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.922814    1.806627   21.095271    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.777587    1.795283   21.126460    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.825776   -0.052196   20.496693    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.195118   -0.045472   21.646307    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.433210    1.819602   22.260631    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.279632    1.818737   22.210356    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.054883   -0.048683   21.696826    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.357767   -0.075470   22.834914    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.626423    1.750955   23.513493    ( 0.0000,  0.0000,  0.0000)
  46 Cu     4.203048    2.279428   26.500469    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.519440   -0.034476   22.896545    ( 0.0000,  0.0000,  0.0000)
  48 Cu     2.917533    3.429740    7.359169    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.491812    5.534399   10.592965    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.193263    5.557510   10.480387    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.145888    3.691601    9.929233    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.389647    3.685588   11.180991    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.600422    5.548441   11.689297    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.749617    5.562233   11.809077    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.427142    3.687757   11.106475    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.834075    3.711806   12.296356    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.096612    5.509409   12.890823    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.234792    5.549839   12.908578    ( 0.0000,  0.0000,  0.0000)
  59 Cu     1.992796    3.708308   12.369555    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.356771    3.692918   13.497788    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.566548    5.533187   14.099820    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.440047    5.544125   14.048070    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.179352    3.687624   13.449237    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.794351    3.677556   14.705440    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.752891    5.521929   15.256371    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.928209    5.532729   15.259610    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.688049    3.678200   14.664578    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.015467    3.669974   15.815291    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.273083    5.520263   16.397654    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.393300    5.522627   16.434328    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.169432    3.681422   15.827596    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.508229    3.676486   17.006484    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.744134    5.518553   17.590637    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.587909    5.519612   17.592126    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.333481    3.669139   17.029210    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.988725    3.669185   18.156849    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.228985    5.512989   18.773883    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.097489    5.525598   18.728296    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.846217    3.672273   18.173944    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.174657    3.659055   19.346022    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.431694    5.520260   19.931688    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.584285    5.510687   19.925263    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.340149    3.668509   19.348998    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.664312    3.671797   20.527151    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.921968    5.512833   21.104048    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.762109    5.497797   21.135976    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.820116    3.662833   20.492977    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.200298    3.658696   21.643425    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.440515    5.467958   22.252956    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.272542    5.519856   22.198434    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.037014    3.648138   21.677172    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.327801    3.651845   22.838034    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.588647    5.447271   23.495949    ( 0.0000,  0.0000,  0.0000)
  94 Cu     4.008271    6.038663   26.375013    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.505265    3.670346   22.885482    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.501207    5.737471   26.495848    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.174198    5.560930   24.424298    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.723046    4.152459   27.591247    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.447683    0.427399   27.560329    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.175968    1.858129   24.429817    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.698286    2.009319   26.017043    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.238816    5.019263   27.259832    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.518725    1.334538   26.763047    ( 0.0000,  0.0000,  0.0000)
 104 Cl     6.983126    3.462143    8.905233    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.242705    0.050385    6.760961    ( 0.0000,  0.0000,  0.0000)
 106 Cl     3.030016    1.629867    6.012235    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.588556    5.093756    6.023196    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.362529   -0.024384    9.128806    ( 0.0000,  0.0000,  0.0000)
 109 Cl     1.070846    3.837471    8.991964    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.626088    1.041700    5.675182    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.413711    4.309612    6.178828    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.360812   -0.191135   24.490091    ( 0.0000,  0.0000,  0.0000)
 113 Cl     4.970387    6.305607    9.253449    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.374606    3.547969   24.496181    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.582697   -0.111793   23.851585    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.478269    3.595521   23.940596    ( 0.0000,  0.0000,  0.0000)
 117 Cl     3.993014    2.413378    9.560054    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.855700    5.632394    8.838717    ( 0.0000,  0.0000,  0.0000)
 119 Cl    10.118679    1.759225    8.965130    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:32:51 -8144.807740  -2.32
iter:   2 16:37:24 -8149.156772  -2.45  -2.28
iter:   3 16:41:56 -8145.206624  -3.78  -1.94
iter:   4 16:46:28 -8143.567522  -3.10  -2.32
iter:   5 16:51:01 -8143.277556  -4.15  -2.62
iter:   6 16:55:34 -8143.261644c -3.98  -2.83
iter:   7 17:00:08 -8143.262006c -4.54  -2.91
iter:   8 17:04:41 -8143.195188c -4.34  -2.98
iter:   9 17:09:14 -8143.194760c -5.00  -3.25
iter:  10 17:13:45 -8143.219077c -5.16  -3.22
iter:  11 17:18:17 -8143.215787c -5.21  -3.19
iter:  12 17:22:49 -8143.200595c -5.69  -3.34
iter:  13 17:27:20 -8143.199497c -5.47  -3.48
iter:  14 17:31:51 -8143.189774c -5.58  -3.50
iter:  15 17:36:22 -8143.196311c -6.21  -3.64
iter:  16 17:40:54 -8143.199189c -6.67  -3.95
iter:  17 17:45:26 -8143.195301c -7.15  -3.88
iter:  18 17:49:58 -8143.194371c -6.45  -4.05c
iter:  19 17:54:31 -8143.196181c -7.01  -4.27c
iter:  20 17:59:03 -8143.195371c -7.60c -4.39c

Converged after 20 iterations.

Dipole moment: (1.032215, 35.176624, 1.239852) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +917.112779
Potential:     -969.649665
External:        +0.000000
XC:            -8088.570373
Entropy (-ST):   -1.252149
Local:           -1.462038
--------------------------
Free energy:   -8143.821445
Extrapolated:  -8143.195371

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.74476    1.39350
  0   611      0.86106    0.83593
  0   612      0.95462    0.43962
  0   613      1.05776    0.18256

  1   610      0.68741    1.60607
  1   611      0.72173    1.48619
  1   612      0.76164    1.31988
  1   613      0.78696    1.20213


Fermi level: 0.82795

No gap

Forces in eV/Ang:
  0 Cu   -0.02962   -0.15411   -0.03871
  1 Cu   -0.02044    0.01009    0.01594
  2 Cu   -0.01356    0.04302    0.00487
  3 Cu   -0.01277    0.01019    0.04188
  4 Cu    0.01532    0.01274   -0.01984
  5 Cu   -0.00035    0.00389    0.01332
  6 Cu   -0.00248   -0.01521    0.06048
  7 Cu    0.04306    0.04738    0.01095
  8 Cu    0.01013    0.01184   -0.04424
  9 Cu    0.00137   -0.02019   -0.00848
 10 Cu    0.01146   -0.00795   -0.01628
 11 Cu    0.01643   -0.00911   -0.03489
 12 Cu   -0.02181    0.00707    0.00847
 13 Cu   -0.01378   -0.00344   -0.04190
 14 Cu    0.00654   -0.00419   -0.01139
 15 Cu    0.03482   -0.01650    0.00196
 16 Cu    0.03598    0.01427   -0.04239
 17 Cu    0.02027    0.00110   -0.02696
 18 Cu   -0.00525    0.00927    0.01014
 19 Cu    0.00781    0.00370   -0.02713
 20 Cu    0.03569    0.00081    0.00525
 21 Cu    0.00581   -0.00965    0.00154
 22 Cu    0.01719    0.02211   -0.00390
 23 Cu   -0.00421    0.03219    0.00089
 24 Cu   -0.00341   -0.01007    0.01817
 25 Cu    0.00008   -0.01820    0.02956
 26 Cu    0.00040    0.00818   -0.02181
 27 Cu    0.03457    0.01122   -0.02015
 28 Cu   -0.00290   -0.00404   -0.00848
 29 Cu   -0.02609   -0.00260    0.00119
 30 Cu   -0.00720    0.00561    0.02561
 31 Cu   -0.01007    0.00289   -0.00783
 32 Cu   -0.00138    0.01668    0.00221
 33 Cu    0.02097   -0.00767   -0.00714
 34 Cu    0.01632   -0.03297    0.00013
 35 Cu   -0.00019    0.02336    0.02758
 36 Cu    0.00375    0.00495   -0.03103
 37 Cu    0.00687    0.01789    0.03635
 38 Cu   -0.01611    0.00507    0.01895
 39 Cu    0.00140    0.04188    0.00986
 40 Cu    0.01625    0.02390   -0.02173
 41 Cu   -0.01695   -0.03299   -0.01025
 42 Cu   -0.02405   -0.00244   -0.01354
 43 Cu   -0.04553    0.02727    0.00054
 44 Cu   -0.05574    0.01450   -0.01024
 45 Cu    0.00805   -0.00168    0.04187
 46 Cu   -0.01933    0.02134    0.02141
 47 Cu   -0.02058    0.01868   -0.02612
 48 Cu   -0.12178   -0.01260    0.07145
 49 Cu   -0.03344    0.00667    0.01352
 50 Cu    0.00692   -0.05867    0.01722
 51 Cu    0.01151    0.00424   -0.00776
 52 Cu    0.01322    0.00790    0.03911
 53 Cu   -0.01817    0.00242    0.01771
 54 Cu    0.01413   -0.00048   -0.01736
 55 Cu    0.02955   -0.01003   -0.03480
 56 Cu    0.02025   -0.00764    0.01249
 57 Cu    0.00815   -0.00241   -0.02678
 58 Cu   -0.00556    0.00028   -0.04292
 59 Cu    0.01116    0.00967   -0.00582
 60 Cu   -0.00490    0.00211   -0.03120
 61 Cu    0.00190    0.01795   -0.02968
 62 Cu   -0.01087   -0.00151    0.02137
 63 Cu    0.01520    0.00514   -0.00926
 64 Cu    0.01237    0.01128   -0.04406
 65 Cu    0.02985    0.01301   -0.04887
 66 Cu    0.00280    0.00235   -0.01307
 67 Cu   -0.01695   -0.01112   -0.00839
 68 Cu    0.02411    0.02077    0.00462
 69 Cu    0.00377    0.00387    0.02403
 70 Cu   -0.00188    0.00697   -0.03483
 71 Cu   -0.01559   -0.01225   -0.00691
 72 Cu   -0.01097    0.01035   -0.00331
 73 Cu    0.00110    0.00223    0.00964
 74 Cu    0.00776    0.00268    0.00544
 75 Cu    0.01660   -0.00384   -0.03064
 76 Cu    0.01289   -0.00948    0.00380
 77 Cu   -0.01037    0.01021   -0.02816
 78 Cu   -0.01450   -0.00382    0.02489
 79 Cu   -0.02235   -0.02980    0.02002
 80 Cu    0.00924    0.00102   -0.01568
 81 Cu   -0.00660   -0.01956   -0.00518
 82 Cu   -0.02824   -0.00293   -0.00098
 83 Cu    0.01472   -0.02173   -0.01584
 84 Cu   -0.00090   -0.01473    0.01099
 85 Cu    0.00617    0.01048   -0.01000
 86 Cu    0.02567   -0.00687   -0.03870
 87 Cu    0.01407   -0.02321    0.00374
 88 Cu    0.01736   -0.02071   -0.03926
 89 Cu   -0.02670    0.02395    0.01821
 90 Cu   -0.02899   -0.01890   -0.00412
 91 Cu   -0.00047   -0.02482    0.02630
 92 Cu   -0.01021   -0.01219   -0.00249
 93 Cu    0.01681    0.03279    0.00162
 94 Cu    0.07800   -0.09363    0.03842
 95 Cu   -0.00068   -0.01429    0.00884
 96 Cl    0.02795    0.02068   -0.02405
 97 Cl   -0.07065    0.04180    0.06923
 98 Cl    0.04174   -0.10680    0.00059
 99 Cl    0.00906    0.02921    0.03005
100 Cl   -0.01473    0.03544    0.03140
101 Cl    0.13813    0.02027    0.03120
102 Cl    0.02875    0.06600    0.00415
103 Cl   -0.09932    0.05059    0.03456
104 Cl   -0.02481    0.01484   -0.00551
105 Cl   -0.01873    0.00355   -0.04734
106 Cl   -0.02906    0.07788   -0.00630
107 Cl    0.02518    0.05923    0.12928
108 Cl    0.00392    0.00511   -0.01756
109 Cl    0.05977   -0.06273   -0.03348
110 Cl   -0.03109    0.03176    0.04500
111 Cl    0.04499   -0.01561   -0.04438
112 Cl   -0.01154    0.06804    0.02431
113 Cl   -0.03671   -0.08593    0.05047
114 Cl   -0.03514    0.00286    0.01736
115 Cl    0.00467   -0.04299   -0.00218
116 Cl    0.05002    0.06075   -0.04188
117 Cl   -0.01892   -0.00698   -0.00215
118 Cl   -0.05078   -0.01196   -0.04047
119 Cl   -0.06163    0.01160    0.00631

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    Cl     ClCu                  |  
 |    |                        Cl  |  
 |    |                    Cl      |  
 |  Cl|   Cl Cu   Cl               |  
 |    |             Cu       Cl   Cu  
 |    | Cl              Cl  Cu     |  
 |    | Cu    CClCu    Cu          |  
 |    | Cu       Cu    Cu Cu   CCu |  
 |    Cu   Cu    Cu       Cu   Cu  |  
 |   Cu    Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu Cu    Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu   Cu  |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu             Cu    |  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu       Cu    Cu   Cu     |  
 |    |  ClCu    Cu       Cu    Cu |  
 |    |                   Cu Cl    |  
 |    Cu       Cu   Cu       Cu    |  
 |    |     ClCu     Cl            |  
 |    |                    Cl      |  
 |    |   Cu Cl                    |  
 |    |                       Cl   |  
 |    |                            |  
 |    |   Cl       Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.296028   -0.341728    6.880442    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.515169    1.916476   10.481405    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.262485    1.811408   10.564637    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.993040   -0.006130    9.965704    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.406848    0.018713   11.132047    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.624757    1.840070   11.721866    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.718127    1.827005   11.825555    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.494895    0.017081   11.171383    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.828469   -0.020238   12.289234    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.096992    1.833445   12.889712    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.280635    1.843579   12.882944    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.993492   -0.012285   12.345897    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.355278   -0.008171   13.506399    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.579709    1.840956   14.096407    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.429757    1.835458   14.054785    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.194971   -0.013797   13.450755    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.802400   -0.021632   14.693874    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.759349    1.825682   15.247368    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.929106    1.838938   15.254062    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.675180   -0.031676   14.671168    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.010629   -0.023079   15.818413    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.268140    1.823270   16.405838    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.395215    1.820722   16.421348    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.165792   -0.026784   15.833929    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.493910   -0.021463   17.010407    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.735690    1.827357   17.600399    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.592147    1.818816   17.600986    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.334849   -0.035858   17.018151    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.990518   -0.029936   18.169892    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.228660    1.815882   18.761383    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.094387    1.820800   18.733127    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.840477   -0.028932   18.184352    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.183755   -0.043726   19.343541    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.436692    1.800498   19.933162    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.566183    1.815064   19.946221    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.336603   -0.040130   19.359141    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.665895   -0.023929   20.548144    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.925520    1.806055   21.113274    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.780194    1.795832   21.128016    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.826719   -0.049536   20.496297    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.195292   -0.051323   21.654021    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.444164    1.832074   22.271505    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.281943    1.815486   22.206839    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.055032   -0.056236   21.693412    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.338748   -0.069893   22.819831    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.593063    1.756897   23.516274    ( 0.0000,  0.0000,  0.0000)
  46 Cu     4.209407    2.243855   26.508290    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.525155   -0.046110   22.907475    ( 0.0000,  0.0000,  0.0000)
  48 Cu     2.866121    3.420534    7.321767    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.492317    5.540680   10.555471    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.206944    5.558651   10.482497    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.147112    3.690682    9.933226    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.392889    3.689289   11.165850    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.610600    5.546925   11.690110    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.751057    5.558864   11.789095    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.442273    3.676500   11.083521    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.830493    3.708174   12.294634    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.093765    5.506776   12.890813    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.249477    5.549960   12.887774    ( 0.0000,  0.0000,  0.0000)
  59 Cu     1.994570    3.718247   12.342451    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.358728    3.697519   13.481300    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.576657    5.538986   14.087468    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.435749    5.537115   14.054378    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.184625    3.687796   13.444995    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.801614    3.682886   14.693556    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.756563    5.521168   15.245129    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.929851    5.529141   15.258322    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.683299    3.677379   14.670402    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.015112    3.671793   15.822369    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.271689    5.527343   16.411390    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.390902    5.528093   16.429417    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.168265    3.683061   15.822422    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.502475    3.679592   17.019026    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.743248    5.518027   17.592512    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.593638    5.521586   17.591535    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.336989    3.672298   17.024919    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.989112    3.671798   18.159229    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.224610    5.512982   18.774257    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.102488    5.527424   18.744957    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.844599    3.675108   18.180104    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.171389    3.660321   19.347912    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.430518    5.515011   19.927127    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.574303    5.509389   19.934234    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.333810    3.669774   19.367609    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.663421    3.660288   20.534154    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.929029    5.515987   21.112845    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.758877    5.495997   21.128709    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.816533    3.660657   20.495407    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.204865    3.660835   21.656258    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.431224    5.468125   22.258561    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.282487    5.514170   22.193339    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.039580    3.640042   21.678420    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.319980    3.650585   22.840677    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.567854    5.443813   23.496302    ( 0.0000,  0.0000,  0.0000)
  94 Cu     4.085570    6.021145   26.493914    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.503369    3.685865   22.895722    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.539922    5.776527   26.506873    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.148459    5.575329   24.468390    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.728219    4.105150   27.634563    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.440237    0.419522   27.600762    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.180506    1.858003   24.424287    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.706296    2.059898   26.026229    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.289492    5.067379   27.252098    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.493372    1.372350   26.751635    ( 0.0000,  0.0000,  0.0000)
 104 Cl     6.975321    3.452476    8.900821    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.213881    0.037886    6.748159    ( 0.0000,  0.0000,  0.0000)
 106 Cl     3.032360    1.613373    5.991075    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.641198    5.076090    6.027134    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.351183   -0.019178    9.095441    ( 0.0000,  0.0000,  0.0000)
 109 Cl     1.077918    3.845613    8.947436    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.605554    1.057529    5.699669    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.462936    4.296367    6.139682    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.360456   -0.180446   24.508844    ( 0.0000,  0.0000,  0.0000)
 113 Cl     4.914975    6.247877    9.288968    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.381564    3.571407   24.530879    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.527558   -0.082402   23.839644    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.449499    3.622144   23.955952    ( 0.0000,  0.0000,  0.0000)
 117 Cl     3.984414    2.381196    9.557059    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.808198    5.618525    8.794820    ( 0.0000,  0.0000,  0.0000)
 119 Cl    10.114385    1.762546    8.960817    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:06:25 -8145.470848  -2.05
iter:   2 18:10:57 -8150.643644  -2.27  -2.20
iter:   3 18:15:26 -8145.093107  -3.31  -1.94
iter:   4 18:19:57 -8143.789967  -3.17  -2.33
iter:   5 18:24:28 -8143.434329  -4.06  -2.55
iter:   6 18:29:02 -8143.462972c -3.81  -2.72
iter:   7 18:33:34 -8143.332929c -4.52  -2.68
iter:   8 18:38:07 -8143.290108c -4.00  -2.86
iter:   9 18:42:38 -8143.236139c -4.79  -2.86
iter:  10 18:47:10 -8143.252379c -4.81  -3.05
iter:  11 18:51:41 -8143.269027c -5.05  -3.19
iter:  12 18:56:12 -8143.246460c -5.51  -3.18
iter:  13 19:00:42 -8143.240171c -5.60  -3.31
iter:  14 19:05:11 -8143.245355c -5.94  -3.35
iter:  15 19:09:42 -8143.240942c -5.56  -3.47
iter:  16 19:14:11 -8143.232550c -5.58  -3.67
iter:  17 19:18:41 -8143.237862c -6.14  -3.69
iter:  18 19:23:10 -8143.239396c -6.89  -3.98
iter:  19 19:27:41 -8143.238375c -6.33  -4.05c
iter:  20 19:32:11 -8143.239299c -7.01  -4.25c
iter:  21 19:36:40 -8143.239258c -7.25  -4.45c
iter:  22 19:41:10 -8143.239216c -7.85c -4.38c

Converged after 22 iterations.

Dipole moment: (2.601270, 33.532596, 1.267171) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +914.845351
Potential:     -967.928573
External:        +0.000000
XC:            -8088.059754
Entropy (-ST):   -1.254266
Local:           -1.469106
--------------------------
Free energy:   -8143.866349
Extrapolated:  -8143.239216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.74154    1.40744
  0   611      0.85879    0.84750
  0   612      0.95944    0.42368
  0   613      1.05883    0.18096

  1   610      0.68609    1.61056
  1   611      0.72437    1.47645
  1   612      0.76648    1.29849
  1   613      0.78517    1.21119


Fermi level: 0.82805

No gap

Forces in eV/Ang:
  0 Cu   -0.03477   -0.15904   -0.04323
  1 Cu   -0.02631   -0.01532    0.06529
  2 Cu    0.03540    0.01554    0.01748
  3 Cu   -0.01918    0.00222    0.01797
  4 Cu    0.02311    0.00316   -0.03633
  5 Cu   -0.04764    0.01340    0.01885
  6 Cu   -0.00691   -0.02192    0.00421
  7 Cu    0.05736    0.07217   -0.00505
  8 Cu    0.00517    0.00962   -0.06723
  9 Cu    0.01454    0.00206    0.02177
 10 Cu   -0.02060   -0.01698   -0.00319
 11 Cu    0.03908   -0.01072   -0.02663
 12 Cu   -0.03009   -0.00503    0.03251
 13 Cu   -0.03128   -0.01076   -0.02137
 14 Cu    0.02220   -0.02262   -0.00756
 15 Cu    0.02634    0.00229   -0.01765
 16 Cu    0.02428    0.01131   -0.03257
 17 Cu    0.02791    0.02399   -0.04392
 18 Cu   -0.01415    0.00238    0.02261
 19 Cu    0.01837    0.00873   -0.03431
 20 Cu    0.03115    0.00744   -0.03026
 21 Cu    0.00456   -0.00891   -0.00226
 22 Cu    0.01838    0.01333    0.00089
 23 Cu    0.00171    0.01647    0.02346
 24 Cu    0.02536   -0.00069    0.01135
 25 Cu    0.00407   -0.00908   -0.02007
 26 Cu   -0.00281   -0.00481   -0.04030
 27 Cu    0.02800    0.02822   -0.03843
 28 Cu    0.00422   -0.01301   -0.01558
 29 Cu    0.00529   -0.00732    0.01611
 30 Cu   -0.01740    0.00221    0.04534
 31 Cu   -0.01314   -0.01061   -0.04096
 32 Cu    0.00353    0.01178   -0.00537
 33 Cu   -0.01024    0.01934    0.01006
 34 Cu    0.03926   -0.01575   -0.04787
 35 Cu   -0.00882    0.03639    0.00799
 36 Cu    0.01228   -0.02826   -0.05982
 37 Cu   -0.03994    0.01267    0.01236
 38 Cu   -0.03047    0.01460    0.00798
 39 Cu   -0.00623    0.03503    0.00562
 40 Cu    0.01887    0.02502   -0.01727
 41 Cu   -0.04062   -0.04103   -0.01933
 42 Cu   -0.03806    0.00153    0.01444
 43 Cu   -0.06322    0.05573   -0.00273
 44 Cu   -0.06398    0.00725    0.02859
 45 Cu    0.01958   -0.00769    0.02123
 46 Cu   -0.00293    0.02885    0.00351
 47 Cu   -0.02229   -0.00938    0.00372
 48 Cu   -0.12910   -0.00994    0.04291
 49 Cu   -0.04187    0.00700    0.04113
 50 Cu    0.01723   -0.05311    0.02683
 51 Cu   -0.00348    0.00970   -0.01013
 52 Cu    0.02453   -0.00324    0.04837
 53 Cu   -0.03552    0.00409    0.03910
 54 Cu    0.01712    0.00779   -0.06249
 55 Cu   -0.00490    0.01602   -0.02196
 56 Cu    0.04838   -0.00876    0.02681
 57 Cu    0.03207    0.00215   -0.03740
 58 Cu   -0.03663    0.01167   -0.01615
 59 Cu    0.03036   -0.00483    0.01570
 60 Cu    0.00299   -0.00909    0.00241
 61 Cu   -0.01103   -0.00116   -0.02187
 62 Cu   -0.00329    0.02119    0.01679
 63 Cu    0.00796    0.00270   -0.00365
 64 Cu    0.00616    0.00274   -0.03530
 65 Cu    0.03057    0.02143   -0.03293
 66 Cu   -0.00826    0.01949   -0.00003
 67 Cu   -0.00544   -0.00769   -0.01147
 68 Cu    0.02294    0.01912   -0.02045
 69 Cu   -0.00538   -0.02605   -0.00333
 70 Cu    0.03032   -0.00620   -0.03935
 71 Cu    0.00063   -0.00813    0.00783
 72 Cu    0.00019    0.00433   -0.02181
 73 Cu   -0.00784    0.01100    0.02747
 74 Cu   -0.01137   -0.00149   -0.00317
 75 Cu    0.01465   -0.00706   -0.03848
 76 Cu    0.00920   -0.01410   -0.00232
 77 Cu    0.02237    0.00651   -0.03679
 78 Cu   -0.06249   -0.01055   -0.01119
 79 Cu   -0.02251   -0.05180    0.00013
 80 Cu    0.03527   -0.00710   -0.04739
 81 Cu    0.00554    0.00241    0.01526
 82 Cu    0.01125    0.00253   -0.01488
 83 Cu    0.03353   -0.01939   -0.05679
 84 Cu    0.00335    0.02156    0.00314
 85 Cu   -0.02232   -0.00591    0.00365
 86 Cu    0.01751   -0.01416   -0.01056
 87 Cu    0.03073   -0.02119    0.01291
 88 Cu   -0.00462    0.00932   -0.04590
 89 Cu   -0.01349    0.01711    0.00058
 90 Cu   -0.08017   -0.02075   -0.00068
 91 Cu   -0.01290   -0.00346    0.01556
 92 Cu   -0.03324   -0.01602    0.00066
 93 Cu    0.03690    0.04937    0.00166
 94 Cu    0.04088   -0.12842   -0.02611
 95 Cu    0.02160    0.00365    0.04017
 96 Cl    0.00949    0.00620   -0.01115
 97 Cl   -0.03426    0.00818   -0.00222
 98 Cl    0.05818   -0.05568   -0.00755
 99 Cl    0.05965    0.03816    0.03841
100 Cl   -0.03178    0.05007    0.06793
101 Cl   -0.13292    0.10528   -0.05149
102 Cl    0.01116    0.01802    0.02892
103 Cl    0.14277   -0.04538    0.18137
104 Cl   -0.04266   -0.00038    0.00764
105 Cl   -0.02867   -0.00737   -0.04172
106 Cl   -0.03228    0.09104    0.00147
107 Cl    0.03219    0.05281    0.12162
108 Cl   -0.00456   -0.01487    0.00300
109 Cl    0.06160   -0.06194   -0.00518
110 Cl   -0.02940    0.03264    0.03979
111 Cl    0.04443   -0.02076   -0.04561
112 Cl    0.01309    0.08418    0.02708
113 Cl   -0.03914   -0.08259    0.14137
114 Cl   -0.01451   -0.00880    0.01202
115 Cl    0.06818   -0.04828    0.06702
116 Cl    0.06924    0.04245   -0.05474
117 Cl   -0.00804   -0.02412    0.04344
118 Cl   -0.05009    0.02599   -0.02263
119 Cl   -0.06028   -0.00351    0.01517

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    Cl     ClCu                  |  
 |    |                        Cl  |  
 |    |                    Cl      |  
 |  Cl|   Cl Cu  Cl                |  
 |    |             Cu  Cl   Cl   Cu  
 |    | Cl                  Cu     |  
 |    | Cu    CClCu    Cu          |  
 |    | Cu       Cu    Cu Cu   Cu  |  
 |    Cu   Cu    Cu       Cu   Cu  |  
 |   Cu    Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu Cu    Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu   Cu  |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu             Cu    |  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu       Cu    Cu   Cu     |  
 |    |  ClCu    Cu       Cu    Cu |  
 |    |                   Cu Cl    |  
 |    Cu       Cu   Cu       Cu    |  
 |    |     ClCu     Cl            |  
 |    |                    Cl      |  
 |    |   Cu  Cl                   |  
 |    |                       Cl   |  
 |    |                            |  
 |    |   Cl       Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.261196   -0.359738    6.856555    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.522731    1.927435   10.461422    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.262344    1.814204   10.561758    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.002643   -0.011502    9.972308    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.413420    0.024297   11.125367    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.631209    1.839429   11.724607    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.720678    1.829028   11.829723    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.503132    0.019108   11.165686    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.833785   -0.019948   12.289314    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.097435    1.829582   12.887572    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.290205    1.846888   12.872528    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.999617   -0.012315   12.327194    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.355367   -0.009190   13.504754    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.581909    1.844846   14.086677    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.430480    1.836120   14.057645    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.202337   -0.017685   13.452443    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.813012   -0.017434   14.680782    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.764817    1.825617   15.242603    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.927781    1.842575   15.256316    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.674842   -0.032256   14.671565    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.016323   -0.023992   15.822570    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.267573    1.821362   16.407357    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.399318    1.826669   16.416447    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.166678   -0.019330   15.831299    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.488874   -0.024541   17.015967    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.734225    1.825269   17.612389    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.593339    1.822307   17.595664    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.342388   -0.034863   17.011868    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.989588   -0.029545   18.169072    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.223046    1.818047   18.757444    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.093916    1.820970   18.735608    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.840331   -0.027139   18.186857    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.185005   -0.041368   19.341231    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.444099    1.798705   19.929654    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.564172    1.809973   19.953530    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.336607   -0.041531   19.368381    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.668156   -0.020854   20.547708    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.927749    1.808013   21.122225    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.776569    1.798368   21.130824    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.825634   -0.043350   20.494584    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.197330   -0.052684   21.654222    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.447156    1.834798   22.277499    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.281894    1.813007   22.203709    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.046418   -0.057839   21.688830    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.316253   -0.065165   22.807377    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.572569    1.760453   23.528012    ( 0.0000,  0.0000,  0.0000)
  46 Cu     4.211064    2.222126   26.514881    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.523791   -0.050204   22.909478    ( 0.0000,  0.0000,  0.0000)
  48 Cu     2.811282    3.416799    7.307049    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.487220    5.543101   10.532585    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.217185    5.549451   10.485958    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.150435    3.692902    9.935198    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.395735    3.692615   11.163796    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.612374    5.546421   11.694993    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.755889    5.558210   11.767213    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.452522    3.667144   11.064288    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.831719    3.704317   12.297932    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.094317    5.504877   12.886927    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.256741    5.552062   12.869992    ( 0.0000,  0.0000,  0.0000)
  59 Cu     1.999063    3.725790   12.325059    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.360531    3.700888   13.469201    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.584018    5.544796   14.075858    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.430853    5.533895   14.062406    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.188970    3.688531   13.443382    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.807864    3.687912   14.680095    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.763338    5.523359   15.232743    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.930315    5.527833   15.255731    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.678916    3.675901   14.674146    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.017772    3.676196   15.825569    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.270931    5.531213   16.422024    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.391520    5.531619   16.420925    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.166075    3.683049   15.818420    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.497969    3.683128   17.024790    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.741679    5.518448   17.594265    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.598185    5.522722   17.590639    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.341904    3.674736   17.016967    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.990170    3.672065   18.161048    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.222294    5.513761   18.769655    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.103125    5.527119   18.756560    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.841386    3.672398   18.182620    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.170920    3.660972   19.345529    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.430202    5.509116   19.925051    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.565269    5.508444   19.938419    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.332639    3.669118   19.373849    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.664350    3.652158   20.538582    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.933307    5.516963   21.116955    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.758416    5.493832   21.118672    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.816857    3.656080   20.496398    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.208287    3.660717   21.655621    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.422426    5.473373   22.262089    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.279744    5.508022   22.189614    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.040203    3.634856   21.684432    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.312523    3.649063   22.839864    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.556827    5.448317   23.496730    ( 0.0000,  0.0000,  0.0000)
  94 Cu     4.140317    5.995142   26.578242    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.500125    3.695692   22.907563    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.567542    5.801355   26.513690    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.127162    5.589782   24.495928    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.738893    4.073902   27.671827    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.448020    0.411503   27.628639    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.179895    1.862244   24.425787    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.699875    2.109102   26.026765    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.322371    5.099621   27.251426    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.491008    1.386078   26.775947    ( 0.0000,  0.0000,  0.0000)
 104 Cl     6.964035    3.450045    8.894643    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.190007    0.027627    6.734929    ( 0.0000,  0.0000,  0.0000)
 106 Cl     3.030547    1.606673    5.984634    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.677428    5.059966    6.050001    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.349007   -0.019752    9.078200    ( 0.0000,  0.0000,  0.0000)
 109 Cl     1.092852    3.839857    8.921946    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.589457    1.073614    5.720654    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.501243    4.284966    6.107224    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.358956   -0.162030   24.524981    ( 0.0000,  0.0000,  0.0000)
 113 Cl     4.875321    6.198107    9.333591    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.382556    3.588475   24.554928    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.499988   -0.069804   23.841323    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.443843    3.647029   23.950211    ( 0.0000,  0.0000,  0.0000)
 117 Cl     3.977668    2.354134    9.566210    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.765568    5.613573    8.761202    ( 0.0000,  0.0000,  0.0000)
 119 Cl    10.099157    1.765942    8.956964    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:48:31 -8144.066398  -2.34
iter:   2 19:53:02 -8147.912660  -2.58  -2.35
iter:   3 19:57:35 -8144.771680  -2.79  -2.16
iter:   4 20:02:05 -8143.859999  -3.63  -2.36
iter:   5 20:06:37 -8143.591775  -4.36  -2.66
iter:   6 20:11:09 -8143.300319c -3.92  -2.73
iter:   7 20:15:42 -8143.294827c -4.95  -2.82
iter:   8 20:20:16 -8143.329283c -4.80  -3.01
iter:   9 20:24:50 -8143.301258c -4.50  -3.06
iter:  10 20:29:22 -8143.283962c -4.88  -2.84
iter:  11 20:33:57 -8143.288434c -5.16  -3.16
iter:  12 20:38:32 -8143.290353c -5.70  -3.35
iter:  13 20:43:06 -8143.279557c -5.55  -3.41
iter:  14 20:47:42 -8143.290905c -5.71  -3.39
iter:  15 20:52:16 -8143.281143c -5.59  -3.56
iter:  16 20:56:48 -8143.282692c -5.99  -3.72
iter:  17 21:01:21 -8143.281201c -6.58  -3.65
iter:  18 21:05:52 -8143.286765c -6.51  -3.80
iter:  19 21:10:22 -8143.286428c -6.93  -4.13c
iter:  20 21:14:54 -8143.285211c -7.66c -4.20c

Converged after 20 iterations.

Dipole moment: (4.055080, 32.001470, 1.269577) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +912.007034
Potential:     -965.747990
External:        +0.000000
XC:            -8087.434110
Entropy (-ST):   -1.257779
Local:           -1.481255
--------------------------
Free energy:   -8143.914100
Extrapolated:  -8143.285211

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.73595    1.41105
  0   611      0.85128    0.86108
  0   612      0.95750    0.41444
  0   613      1.05495    0.17956

  1   610      0.67893    1.61812
  1   611      0.72070    1.47237
  1   612      0.76288    1.29334
  1   613      0.77770    1.22422


Fermi level: 0.82332

No gap

Forces in eV/Ang:
  0 Cu   -0.05014   -0.10529   -0.04097
  1 Cu   -0.03221   -0.04920    0.10590
  2 Cu    0.07474   -0.01262    0.01729
  3 Cu   -0.03171   -0.00438   -0.00370
  4 Cu    0.01274    0.00377   -0.02746
  5 Cu   -0.06491    0.01521    0.01202
  6 Cu   -0.01110   -0.02818   -0.01519
  7 Cu    0.07211    0.08706    0.02117
  8 Cu   -0.00750    0.00676   -0.05916
  9 Cu    0.02109    0.02102    0.02964
 10 Cu   -0.03315   -0.02603    0.00131
 11 Cu    0.03788   -0.00760   -0.00288
 12 Cu   -0.02496   -0.01292    0.01681
 13 Cu   -0.02998   -0.01468   -0.00258
 14 Cu    0.03353   -0.02861   -0.00931
 15 Cu    0.00478    0.02839   -0.04065
 16 Cu    0.00430    0.00334   -0.01892
 17 Cu    0.02623    0.03380   -0.05249
 18 Cu   -0.01484   -0.00962    0.01745
 19 Cu    0.01914    0.01249   -0.02623
 20 Cu    0.01201    0.00946   -0.05377
 21 Cu   -0.00326   -0.00247   -0.00426
 22 Cu    0.01187   -0.00252    0.00456
 23 Cu    0.00494   -0.01015    0.03571
 24 Cu    0.04035    0.01332    0.00100
 25 Cu    0.01110    0.00397   -0.06499
 26 Cu    0.00056   -0.01755   -0.03633
 27 Cu    0.00993    0.03292   -0.03944
 28 Cu    0.00993   -0.01055   -0.01679
 29 Cu    0.03672   -0.00989    0.02097
 30 Cu   -0.02206   -0.00263    0.04656
 31 Cu   -0.00845   -0.01892   -0.04354
 32 Cu    0.00157    0.00355   -0.01054
 33 Cu   -0.04070    0.03816    0.02007
 34 Cu    0.04409    0.01285   -0.07262
 35 Cu   -0.01231    0.03538   -0.02009
 36 Cu   -0.00055   -0.04192   -0.05387
 37 Cu   -0.05835    0.00349   -0.00180
 38 Cu   -0.02724    0.01589   -0.00684
 39 Cu   -0.01402    0.01219    0.01788
 40 Cu   -0.00280    0.01845    0.01107
 41 Cu   -0.05445   -0.05088   -0.01743
 42 Cu   -0.04397    0.00565    0.03129
 43 Cu   -0.05203    0.05217    0.00260
 44 Cu   -0.00403   -0.00468    0.06965
 45 Cu    0.04258   -0.00721    0.01573
 46 Cu    0.00069    0.05197   -0.00209
 47 Cu   -0.01639   -0.02007    0.03566
 48 Cu   -0.09691   -0.02378   -0.01345
 49 Cu   -0.03466   -0.00537    0.07179
 50 Cu    0.02719   -0.02695    0.03167
 51 Cu   -0.01496    0.01854   -0.01143
 52 Cu    0.01143   -0.01836    0.04550
 53 Cu   -0.03280    0.00210    0.04323
 54 Cu    0.01434    0.01144   -0.06305
 55 Cu   -0.02981    0.03401    0.01951
 56 Cu    0.05066   -0.00676    0.02869
 57 Cu    0.03799    0.00907   -0.03625
 58 Cu   -0.03624    0.02134    0.01912
 59 Cu    0.03881   -0.01139    0.03328
 60 Cu    0.00585   -0.00617    0.02274
 61 Cu   -0.01505   -0.02243   -0.02834
 62 Cu    0.01317    0.03577   -0.00748
 63 Cu   -0.00470   -0.00075    0.00590
 64 Cu    0.00054   -0.00701   -0.02273
 65 Cu    0.02086    0.01993   -0.00677
 66 Cu   -0.01438    0.02616    0.01159
 67 Cu    0.01157   -0.00073   -0.01604
 68 Cu    0.01040    0.00522   -0.03847
 69 Cu   -0.01191   -0.04257   -0.03008
 70 Cu    0.05256   -0.01669   -0.02922
 71 Cu    0.01853    0.00288    0.01694
 72 Cu    0.00826   -0.01070   -0.03064
 73 Cu   -0.01147    0.01465    0.02790
 74 Cu   -0.02283   -0.00357   -0.01032
 75 Cu    0.01004   -0.00809   -0.03307
 76 Cu    0.00495   -0.01077   -0.01090
 77 Cu    0.04532    0.00046   -0.02844
 78 Cu   -0.07293   -0.01414   -0.04400
 79 Cu   -0.01223   -0.04177   -0.00931
 80 Cu    0.04109   -0.01240   -0.05282
 81 Cu    0.01230    0.02001    0.01958
 82 Cu    0.04691    0.01163   -0.02501
 83 Cu    0.03488   -0.01047   -0.06806
 84 Cu   -0.00262    0.04301   -0.00395
 85 Cu   -0.04860   -0.01875    0.00311
 86 Cu    0.00168   -0.00643    0.02901
 87 Cu    0.02253   -0.01050    0.01604
 88 Cu   -0.02826    0.02832   -0.02559
 89 Cu   -0.00376    0.02362   -0.00999
 90 Cu   -0.07332   -0.00720    0.00698
 91 Cu   -0.02475    0.01920   -0.00771
 92 Cu   -0.02778   -0.01291    0.01146
 93 Cu    0.02518    0.06276    0.00769
 94 Cu   -0.00990   -0.08640   -0.10355
 95 Cu    0.03437    0.00656    0.04617
 96 Cl   -0.00055    0.02908   -0.03681
 97 Cl   -0.03212   -0.00273   -0.01792
 98 Cl    0.07009   -0.11762   -0.01496
 99 Cl    0.06158    0.01293    0.01429
100 Cl   -0.05645    0.05082    0.08226
101 Cl    0.14112   -0.00206    0.03855
102 Cl    0.01060    0.03705    0.01059
103 Cl   -0.09848    0.07893    0.05529
104 Cl   -0.03576   -0.01941    0.02724
105 Cl   -0.02878    0.01314   -0.05579
106 Cl   -0.02996    0.10849    0.02025
107 Cl    0.02446    0.00386    0.11931
108 Cl   -0.01585   -0.00140   -0.01226
109 Cl   -0.02719   -0.02690    0.01340
110 Cl   -0.03316    0.05126    0.04259
111 Cl    0.04413   -0.02442   -0.02314
112 Cl    0.02346    0.04044   -0.01166
113 Cl   -0.04905   -0.07350    0.14770
114 Cl   -0.02130    0.01240   -0.02178
115 Cl    0.07173   -0.04228    0.04499
116 Cl    0.08415    0.01325   -0.05233
117 Cl    0.01584   -0.03513    0.00751
118 Cl   -0.01426    0.03571    0.00230
119 Cl   -0.02535   -0.01363    0.02077

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    Cl     ClCu                  |  
 |    |                        Cl  |  
 |    |                    Cl      |  
 |  Cl|   Cl Cu  Cl                |  
 |    |             Cu  Cl   Cl   Cu  
 |    | Cl                  Cu     |  
 |    | Cu    CClCu    Cu          |  
 |    | Cu       Cu    Cu Cu   Cu  |  
 |    Cu   Cu    Cu       Cu   Cu  |  
 |   Cu    Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu Cu    Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu   Cu  |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |       Cu             Cu    |  
 |    | CCu   Cu       Cu    Cu    |  
 | Cu | Cu       Cu    Cu   Cu     |  
 |    |  ClCu    Cu       Cu    Cu |  
 |    |                   Cu Cl    |  
 |    Cu       Cu   Cu       Cu    |  
 |    |     ClCu     Cl            |  
 |    |                    Cl      |  
 |    |   Cu  Cl                   |  
 |    |                       Cl   |  
 |    |                            |  
 |    |   Cl       Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.227659   -0.374715    6.839930    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.519702    1.930217   10.464600    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.265701    1.829236   10.560643    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.993721   -0.015303    9.980484    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.416040    0.028683   11.113027    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.630623    1.841115   11.729125    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.721733    1.825563   11.840144    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.523195    0.034857   11.164787    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.838553   -0.017319   12.283360    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.100393    1.828128   12.890342    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.293789    1.844464   12.863167    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.008880   -0.015800   12.307790    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.352784   -0.011429   13.506453    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.579050    1.846255   14.076508    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.436162    1.833401   14.060376    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.211025   -0.019178   13.448606    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.826992   -0.011693   14.663481    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.775004    1.829105   15.230780    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.925079    1.844774   15.260456    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.677842   -0.031101   14.667709    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.026850   -0.023934   15.821118    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.267802    1.818955   16.406897    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.405641    1.834131   16.411207    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.168244   -0.011334   15.832599    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.488956   -0.026613   17.021178    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.735688    1.821814   17.616619    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.595070    1.824132   17.583643    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.353623   -0.029189   16.998779    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.988895   -0.031216   18.163805    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.219318    1.819184   18.753421    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.092097    1.820773   18.742635    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.839213   -0.027711   18.182481    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.184770   -0.037906   19.336481    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.448271    1.801145   19.926400    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.567756    1.804241   19.949049    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.336073   -0.038362   19.374746    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.669685   -0.022039   20.538435    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.926152    1.812147   21.132184    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.767962    1.803016   21.132008    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.822900   -0.034154   20.492859    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.198809   -0.049633   21.650821    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.440009    1.825502   22.277005    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.274938    1.810631   22.203194    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.027271   -0.053284   21.683564    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.294639   -0.062188   22.798269    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.569993    1.762084   23.547281    ( 0.0000,  0.0000,  0.0000)
  46 Cu     4.202634    2.209705   26.513217    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.516010   -0.049288   22.907813    ( 0.0000,  0.0000,  0.0000)
  48 Cu     2.747101    3.414482    7.334601    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.475946    5.541619   10.524356    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.226127    5.527082   10.493756    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.155785    3.700187    9.934815    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.397722    3.694702   11.175845    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.606639    5.546863   11.706195    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.765081    5.560884   11.741385    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.458749    3.662617   11.055289    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.839450    3.700196   12.307884    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.099602    5.505714   12.879493    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.258466    5.557426   12.854064    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.009175    3.732176   12.314454    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.362120    3.704636   13.461423    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.589805    5.549531   14.060331    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.427369    5.536217   14.072015    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.192775    3.690447   13.444492    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.814950    3.692923   14.660512    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.774875    5.529773   15.218211    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.929919    5.530441   15.253131    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.675955    3.674227   14.675460    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.023012    3.682929   15.824674    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.269922    5.530629   16.429915    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.398141    5.533111   16.406408    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.164615    3.683114   15.815304    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.494265    3.685827   17.024347    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.739054    5.520971   17.596709    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.601234    5.523606   17.588334    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.349894    3.676586   17.001698    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.992515    3.670713   18.160595    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.224391    5.515818   18.757529    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.096603    5.524538   18.763035    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.835582    3.664020   18.184618    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.174788    3.660418   19.335279    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.431136    5.503399   19.924818    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.558738    5.508621   19.936992    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.335971    3.665919   19.369810    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.664465    3.648352   20.542037    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.930650    5.515901   21.116004    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.759990    5.491551   21.106106    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.820671    3.649073   20.494813    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.208182    3.660397   21.645251    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.410559    5.483747   22.260450    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.267780    5.501076   22.186478    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.038827    3.632788   21.691504    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.307873    3.645313   22.837637    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.556118    5.465205   23.496374    ( 0.0000,  0.0000,  0.0000)
  94 Cu     4.171223    5.962890   26.616893    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.497240    3.698932   22.918355    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.584095    5.813766   26.503018    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.111067    5.605408   24.513355    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.754231    4.045373   27.690562    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.470964    0.397994   27.629844    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.178065    1.872294   24.434177    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.714394    2.140132   26.034716    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.340738    5.127518   27.254356    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.478205    1.400789   26.807680    ( 0.0000,  0.0000,  0.0000)
 104 Cl     6.949805    3.456962    8.885795    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.165407    0.022958    6.717196    ( 0.0000,  0.0000,  0.0000)
 106 Cl     3.024240    1.615996    6.013376    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.698560    5.036936    6.121437    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.348206   -0.022869    9.070872    ( 0.0000,  0.0000,  0.0000)
 109 Cl     1.099542    3.821141    8.913363    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.576052    1.096101    5.742430    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.531226    4.272263    6.076175    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.360456   -0.133568   24.534420    ( 0.0000,  0.0000,  0.0000)
 113 Cl     4.846186    6.150467    9.393013    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.378163    3.604418   24.561345    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.497959   -0.080136   23.846371    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.466199    3.665659   23.923654    ( 0.0000,  0.0000,  0.0000)
 117 Cl     3.984112    2.323518    9.585688    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.728060    5.617782    8.742801    ( 0.0000,  0.0000,  0.0000)
 119 Cl    10.069877    1.767244    8.958694    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:22:09 -8147.127851  -2.28
iter:   2 21:26:36 -8172.490084  -1.77  -2.02
iter:   3 21:31:03 -8148.515952  -2.12  -1.71
iter:   4 21:35:32 -8146.461883  -2.80  -2.17
iter:   5 21:40:01 -8145.025963  -3.68  -2.31
iter:   6 21:44:31 -8144.363952  -3.79  -2.55
iter:   7 21:49:01 -8147.516762  -2.74  -2.67
iter:   8 21:53:33 -8143.500049  -3.45  -1.97
iter:   9 21:58:06 -8143.500553  -4.45  -2.89
iter:  10 22:02:40 -8143.541233c -4.55  -2.87
iter:  11 22:07:13 -8143.392344c -4.49  -2.84
iter:  12 22:11:47 -8143.429122c -5.23  -3.04
iter:  13 22:16:18 -8143.336435c -4.53  -3.02
iter:  14 22:20:53 -8143.343696c -5.61  -2.96
iter:  15 22:25:25 -8143.356834c -5.00  -3.11
iter:  16 22:30:00 -8143.338865c -5.18  -3.40
iter:  17 22:34:33 -8143.345829c -5.26  -3.23
iter:  18 22:39:06 -8143.350855c -5.72  -3.36
iter:  19 22:43:37 -8143.347940c -6.29  -3.62
iter:  20 22:48:09 -8143.352252c -6.15  -3.80
iter:  21 22:52:42 -8143.348299c -5.93  -3.63
iter:  22 22:57:18 -8143.346994c -6.93  -4.06c
iter:  23 23:01:54 -8143.347310c -7.34  -4.11c
iter:  24 23:06:29 -8143.344861c -7.06  -4.13c
iter:  25 23:11:02 -8143.349440c -6.62  -4.11c
iter:  26 23:15:36 -8143.347178c -6.98  -3.95
iter:  27 23:20:09 -8143.345576c -7.20  -4.23c
iter:  28 23:24:42 -8143.346437c -7.65c -4.52c

Converged after 28 iterations.

Dipole moment: (4.979137, 29.859553, 1.282519) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4623378.162245)

Kinetic:       +912.967966
Potential:     -966.554818
External:        +0.000000
XC:            -8087.661897
Entropy (-ST):   -1.258319
Local:           -1.468528
--------------------------
Free energy:   -8143.975597
Extrapolated:  -8143.346437

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   610      0.73715    1.40408
  0   611      0.84790    0.87541
  0   612      0.95785    0.41176
  0   613      1.05609    0.17697

  1   610      0.67464    1.62980
  1   611      0.72153    1.46734
  1   612      0.76696    1.27245
  1   613      0.77597    1.23024


Fermi level: 0.82286

No gap

Forces in eV/Ang:
  0 Cu   -0.08285   -0.00516   -0.07969
  1 Cu   -0.01627   -0.07108    0.08613
  2 Cu    0.09780   -0.01942    0.00802
  3 Cu   -0.03030   -0.01475   -0.01126
  4 Cu   -0.01284   -0.00442   -0.01900
  5 Cu   -0.04833    0.01060   -0.00981
  6 Cu    0.00813   -0.01032   -0.04789
  7 Cu    0.06295    0.06402    0.02079
  8 Cu   -0.01131    0.00565   -0.00285
  9 Cu    0.02969    0.04148    0.03948
 10 Cu   -0.02220   -0.01979    0.00588
 11 Cu    0.00147    0.00027    0.02790
 12 Cu    0.00675   -0.01535    0.01200
 13 Cu   -0.00086   -0.00806    0.03557
 14 Cu    0.02572   -0.02006    0.00544
 15 Cu   -0.02182    0.04521   -0.04529
 16 Cu   -0.01503   -0.01208    0.01642
 17 Cu    0.01754    0.02626   -0.03259
 18 Cu   -0.00681   -0.01952   -0.01051
 19 Cu    0.00380    0.00727    0.00386
 20 Cu   -0.01854    0.00604   -0.05169
 21 Cu   -0.00801    0.00617   -0.00520
 22 Cu    0.00367   -0.01882   -0.00246
 23 Cu    0.00832   -0.04187    0.01895
 24 Cu    0.03930    0.01887   -0.01415
 25 Cu    0.01280    0.02022   -0.08439
 26 Cu    0.00895   -0.01888   -0.01876
 27 Cu   -0.01599    0.01556   -0.01989
 28 Cu    0.00703    0.00310    0.00157
 29 Cu    0.05646   -0.00897    0.01067
 30 Cu   -0.01535   -0.00703    0.01713
 31 Cu    0.00614   -0.01662   -0.02541
 32 Cu    0.00361   -0.00875   -0.01463
 33 Cu   -0.05599    0.03815    0.01548
 34 Cu    0.02213    0.03854   -0.05604
 35 Cu   -0.01445    0.01534   -0.04273
 36 Cu   -0.02261   -0.03755   -0.00862
 37 Cu   -0.05586   -0.01249   -0.02573
 38 Cu   -0.01591    0.00458   -0.01937
 39 Cu   -0.01914   -0.02283    0.00794
 40 Cu   -0.03124    0.00123    0.03946
 41 Cu   -0.04359   -0.04340   -0.00987
 42 Cu   -0.01938    0.01122    0.04303
 43 Cu   -0.00356    0.02153    0.00850
 44 Cu    0.05264   -0.00514    0.08423
 45 Cu    0.02884    0.01032   -0.04143
 46 Cu    0.03930    0.03372   -0.02983
 47 Cu   -0.00371   -0.03383    0.05408
 48 Cu   -0.05329   -0.06319   -0.09547
 49 Cu   -0.02547   -0.00908    0.04555
 50 Cu    0.04142    0.01635    0.02102
 51 Cu   -0.02123    0.02013    0.00561
 52 Cu   -0.01573   -0.02116    0.02646
 53 Cu   -0.00576   -0.00070    0.02261
 54 Cu    0.01569    0.02139   -0.05754
 55 Cu   -0.03991    0.00970    0.04101
 56 Cu    0.02628   -0.00276    0.02488
 57 Cu    0.03404    0.00775    0.01287
 58 Cu   -0.01743    0.02583    0.04956
 59 Cu    0.01754   -0.01334    0.03856
 60 Cu    0.01897    0.00340    0.05175
 61 Cu    0.00107   -0.03097   -0.01649
 62 Cu    0.02656    0.03717   -0.02746
 63 Cu   -0.01699    0.00022    0.01927
 64 Cu    0.00063   -0.01059    0.00787
 65 Cu    0.00401    0.00852    0.02976
 66 Cu   -0.00909    0.02098    0.01747
 67 Cu    0.02414    0.00939   -0.00577
 68 Cu   -0.00907   -0.01462   -0.03728
 69 Cu   -0.01340   -0.03863   -0.05060
 70 Cu    0.05360   -0.01725   -0.01229
 71 Cu    0.03498    0.01779    0.00748
 72 Cu    0.01493   -0.02190   -0.02670
 73 Cu   -0.00426    0.00913    0.01055
 74 Cu   -0.01513   -0.00287   -0.02220
 75 Cu   -0.00008    0.00030   -0.01046
 76 Cu   -0.00211    0.00051   -0.01073
 77 Cu    0.04714   -0.00447   -0.00284
 78 Cu   -0.03871   -0.01288   -0.06150
 79 Cu    0.01103   -0.00129   -0.02514
 80 Cu    0.02889   -0.00775   -0.03173
 81 Cu    0.01059    0.02700    0.00632
 82 Cu    0.05780    0.02197   -0.02409
 83 Cu    0.00866    0.00365   -0.04628
 84 Cu   -0.01251    0.04738   -0.00556
 85 Cu   -0.05395   -0.02392    0.01930
 86 Cu   -0.02265    0.00731    0.05240
 87 Cu   -0.00591    0.01461    0.00711
 88 Cu   -0.04869    0.03291    0.02000
 89 Cu    0.00333    0.01641   -0.03032
 90 Cu   -0.03837    0.01492    0.01649
 91 Cu   -0.03174    0.03812   -0.01740
 92 Cu   -0.02011    0.00554    0.02401
 93 Cu   -0.00154    0.02923   -0.00681
 94 Cu   -0.01284   -0.04475   -0.08618
 95 Cu    0.02916    0.02966    0.04335
 96 Cl    0.02499   -0.00338   -0.01298
 97 Cl    0.03666   -0.03487   -0.11919
 98 Cl    0.04652   -0.03059    0.04108
 99 Cl    0.05673   -0.00131    0.06437
100 Cl   -0.04248    0.03343    0.05592
101 Cl    0.03638    0.00240    0.01811
102 Cl   -0.00682   -0.01052    0.01061
103 Cl   -0.00835    0.04615    0.03933
104 Cl   -0.02325   -0.03585    0.04905
105 Cl   -0.02036    0.01045   -0.05169
106 Cl   -0.02264    0.03754   -0.02551
107 Cl    0.10767    0.03466    0.02032
108 Cl   -0.06449   -0.00872   -0.00595
109 Cl   -0.14103    0.01504    0.08419
110 Cl   -0.06958    0.01342    0.05443
111 Cl    0.05319   -0.03681   -0.02140
112 Cl    0.05111    0.00931   -0.00092
113 Cl   -0.09159   -0.08135    0.17608
114 Cl    0.02277    0.02551   -0.02930
115 Cl    0.03971    0.01164    0.03177
116 Cl    0.06007   -0.02995   -0.00597
117 Cl    0.02977   -0.07082    0.00491
118 Cl    0.00346    0.03213   -0.02234
119 Cl    0.01769   -0.02040   -0.00327

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    Cl     Cl Cu                 |  
 |    |                        Cl  |  
 |    |                    Cl      |  
 |  Cl|   Cl Cu  Cl                |  
 |    |             Cu  Cl  CCl   Cu  
 |    | Cl    Cu            Cu     |  
 |    | Cu     ClCu    Cu          |  
 |    | Cu       Cu    Cu Cu   Cu  |  
 |    Cu   Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu Cu    Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu   Cu  |  
 |    Cu   Cu Cu    Cu   Cu  Cu    |  
 |   Cu       Cu    Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu | Cu       Cu    Cu   Cu     |  
 |    |  ClCu    Cu       Cu    Cu |  
 |    |                   Cu       |  
 |    Cu       Cu   Cu       Cu    |  
 |    Cl    ClCu    Cl             |  
 |    |                    Cl      |  
 |    |   Cu  Cl                   |  
 |    |                       Cl   |  
 |    |                            |  
 |    |   Cl       Cl  Cl          |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.141680   -0.411192    6.764542    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.524287    1.931694   10.457878    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.290177    1.826573   10.559162    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.012405   -0.028433    9.987533    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.430937    0.039834   11.094819    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.626777    1.843739   11.734146    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.729094    1.823557   11.838688    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.555916    0.064426   11.160979    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.846617   -0.016808   12.271527    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.106292    1.831278   12.894619    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.300466    1.842741   12.845034    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.025357   -0.018890   12.282016    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.349130   -0.017323   13.507366    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.577099    1.848151   14.064732    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.444538    1.826337   14.063896    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.222614   -0.014944   13.436690    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.844138   -0.005714   14.640813    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.790995    1.837777   15.209757    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.919745    1.845158   15.265038    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.679472   -0.029540   14.660020    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.037227   -0.023134   15.811509    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.265840    1.816080   16.407277    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.414018    1.840906   16.404280    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.170982   -0.006509   15.836514    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.493296   -0.026354   17.028848    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.737371    1.820344   17.614522    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.598141    1.822717   17.566499    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.365786   -0.021066   16.979911    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.988508   -0.032597   18.160475    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.223447    1.819098   18.753665    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.085607    1.819493   18.759186    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.837538   -0.031044   18.174827    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.187180   -0.034072   19.330788    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.445948    1.808450   19.925059    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.576467    1.803649   19.943927    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.332143   -0.030121   19.382534    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.667453   -0.027971   20.528497    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.915195    1.816050   21.152084    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.755102    1.811305   21.134320    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.817824   -0.024913   20.498755    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.198707   -0.046407   21.658491    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.429306    1.815947   22.283407    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.257082    1.807848   22.209694    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.002234   -0.043133   21.678106    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.263273   -0.056286   22.807873    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.540827    1.769975   23.563740    ( 0.0000,  0.0000,  0.0000)
  46 Cu     4.219628    2.175028   26.528454    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.511184   -0.058660   22.924785    ( 0.0000,  0.0000,  0.0000)
  48 Cu     2.629445    3.395896    7.262991    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.454030    5.544237   10.503253    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.255373    5.511675   10.506918    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.159665    3.710788    9.934592    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.404569    3.693677   11.180740    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.604937    5.545867   11.723605    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.780125    5.563904   11.687225    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.467832    3.651225   11.025044    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.852764    3.691534   12.319408    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.109507    5.503844   12.867767    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.260468    5.566194   12.832284    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.023949    3.740044   12.297594    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.368861    3.709816   13.449165    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.599485    5.550485   14.032768    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.424887    5.542803   14.080005    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.199466    3.692089   13.441871    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.826469    3.698854   14.636346    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.790218    5.538150   15.201296    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.926771    5.536082   15.252203    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.673448    3.671720   14.675166    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.028770    3.689239   15.817328    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.265659    5.524006   16.434309    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.413165    5.533731   16.386086    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.167632    3.685885   15.812057    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.491102    3.686385   17.022606    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.733804    5.525550   17.604780    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.602495    5.524600   17.582821    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.359714    3.678326   16.981905    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.994090    3.669103   18.161864    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.234573    5.517155   18.745635    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.081244    5.520038   18.766977    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.828722    3.651664   18.186607    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.185431    3.659484   19.318091    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.434371    5.499974   19.924357    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.558218    5.511976   19.938781    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.341595    3.661929   19.362694    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.660945    3.648783   20.549069    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.921658    5.512982   21.125204    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.757949    5.489938   21.101896    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.826691    3.642054   20.503348    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.204380    3.668213   21.641960    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.396741    5.500511   22.264736    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.246818    5.491998   22.183574    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.028841    3.633749   21.697722    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.287251    3.639672   22.847171    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.537690    5.487082   23.499574    ( 0.0000,  0.0000,  0.0000)
  94 Cu     4.277311    5.901627   26.765991    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.503543    3.709721   22.947426    ( 0.0000,  0.0000,  0.0000)
  96 Cl    10.640353    5.872992   26.515869    ( 0.0000,  0.0000,  0.0000)
  97 Cl     5.061415    5.629869   24.550917    ( 0.0000,  0.0000,  0.0000)
  98 Cl     3.794924    3.969292   27.773402    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.505861    0.380052   27.692862    ( 0.0000,  0.0000,  0.0000)
 100 Cl     5.154293    1.893930   24.455861    ( 0.0000,  0.0000,  0.0000)
 101 Cl    10.734619    2.232405   26.042724    ( 0.0000,  0.0000,  0.0000)
 102 Cl    12.403643    5.190447   27.254728    ( 0.0000,  0.0000,  0.0000)
 103 Cl    12.456461    1.449496   26.869000    ( 0.0000,  0.0000,  0.0000)
 104 Cl     6.915404    3.436592    8.893724    ( 0.0000,  0.0000,  0.0000)
 105 Cl     7.108777    0.002843    6.681052    ( 0.0000,  0.0000,  0.0000)
 106 Cl     3.015552    1.610768    5.982526    ( 0.0000,  0.0000,  0.0000)
 107 Cl     3.789003    5.006401    6.158626    ( 0.0000,  0.0000,  0.0000)
 108 Cl     1.334233   -0.026160    9.036628    ( 0.0000,  0.0000,  0.0000)
 109 Cl     1.104925    3.812850    8.883861    ( 0.0000,  0.0000,  0.0000)
 110 Cl     8.536742    1.139939    5.788983    ( 0.0000,  0.0000,  0.0000)
 111 Cl    10.619533    4.242902    6.013546    ( 0.0000,  0.0000,  0.0000)
 112 Cl     8.368495   -0.092287   24.565782    ( 0.0000,  0.0000,  0.0000)
 113 Cl     4.748662    6.034770    9.523792    ( 0.0000,  0.0000,  0.0000)
 114 Cl     8.379640    3.637464   24.601363    ( 0.0000,  0.0000,  0.0000)
 115 Cl    13.457007   -0.054346   23.854887    ( 0.0000,  0.0000,  0.0000)
 116 Cl    13.473146    3.712560   23.906208    ( 0.0000,  0.0000,  0.0000)
 117 Cl     3.969772    2.267627    9.594998    ( 0.0000,  0.0000,  0.0000)
 118 Cl     9.650602    5.611683    8.678413    ( 0.0000,  0.0000,  0.0000)
 119 Cl    10.046551    1.771309    8.957305    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:32:02 -8150.345643  -1.66
iter:   2 23:36:32 -8184.142466  -1.64  -1.92
