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

User:   thorkong@node425.cluster
Date:   Tue Apr 18 01:46:42 2023
Arch:   x86_64
Pid:    3388
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: -5113415.786755

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): 109260, 109338
  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: 90*45*175 grid
  Fine grid: 180*90*350 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 180*90*350 grid
  Using the BEEF-vdW Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 413.53 MiB
  Calculator: 2926.57 MiB
    Density: 85.03 MiB
      Arrays: 35.16 MiB
      Localized functions: 36.27 MiB
      Mixer: 13.60 MiB
    Hamiltonian: 23.87 MiB
      Arrays: 22.99 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 2817.66 MiB
      Arrays psit_nG: 1336.36 MiB
      Eigensolver: 1442.63 MiB
      Projections: 6.73 MiB
      Projectors: 4.17 MiB
      PW-descriptor: 27.77 MiB

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

Number of atoms: 128
Number of atomic orbitals: 1880
Number of bands in calculation: 801
Number of valence electrons: 1328
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                                  
                                                                  
                                                                  
                                                                  
                                                                  
                       Cl        Cl               Cl              
                        CCl    CCl   Cu  Cl Cu    Cu     Cu       
                  Cl                                              
                    Cu    CCl    CCl   Cu    Clu    Cu            
               Cu    CCu   CCu    Cu    CCu   CCu    Cu           
                                                                  
                Cu    Cu     Cu    Cu     Cu    Cu                
           Cu    CCu   CCu    CCu   CCu    CCu   Cu               
                                                                  
            Cu     Cu   CCu    CCu   CCu    CCu   Cu     Cu       
        Cu    Cu     Cu    Cu     Cu    Cu                        
                    Cu    Cu     Cu    Cu     Cu    Cu            
               Cu    CCu   CCu    Cu    CCu   CCu    Cu           
                                                                  
                Cu    Cu     Cu    Cu     Cu    Cu                
           Cu    CCu   CCu    CCu   CCu    CCu   Cu               
                                                                  
            Cu   ClCu    Cu     Cu Cl Cu    CCu                   
        Cu    Cu     Cu  ClCu   ClCu   CCu                        
                                              Cl                  
                 Cl         Cl    Cl                              
                                                                  
                                                                  
                                                                  
                                                                  
                                                                  

Positions:
   0 Cu     2.893944   -0.000002   10.003395    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.202445    2.266388   10.003396    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276942   -0.000002   10.003396    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585443    2.266388   10.003395    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.894193    3.021994   12.133835    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.585692    0.755604   12.133835    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.511195    3.021994   12.133835    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202694    0.755604   12.133835    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511307    1.511131   14.271946    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819808    3.777521   14.271946    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894304    1.511131   14.271946    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202806    3.777521   14.271946    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893612   -0.000196   16.411707    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202113    2.266195   16.411707    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276610   -0.000196   16.411707    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585111    2.266195   16.411707    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893704    3.021712   18.549871    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585203    0.755322   18.549871    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510706    3.021712   18.549871    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.202205    0.755322   18.549871    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.510953    1.510928   20.680296    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.819454    3.777319   20.680296    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.893951    1.510928   20.680296    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.202452    3.777319   20.680296    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510946    4.532778   10.003395    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.893944    4.532778   10.003396    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202694    5.288385   12.133835    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.819696    5.288385   12.133835    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128309    6.043912   14.271946    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511307    6.043912   14.271946    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510614    4.532585   16.411707    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893612    4.532585   16.411707    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202205    5.288103   18.549871    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.819207    5.288103   18.549871    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.127955    6.043709   20.680296    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510953    6.043709   20.680296    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.510946   -0.000002   10.003396    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.819448    2.266388   10.003396    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.128197    3.021994   12.133835    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819696    0.755604   12.133835    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128309    1.511131   14.271946    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436810    3.777521   14.271946    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510614   -0.000196   16.411706    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819115    2.266195   16.411707    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127709    3.021712   18.549871    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.819207    0.755322   18.549871    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.127955    1.510928   20.680296    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436456    3.777319   20.680296    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.127949    4.532778   10.003395    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436698    5.288385   12.133835    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745311    6.043912   14.271946    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127616    4.532585   16.411707    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436210    5.288103   18.549871    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.744957    6.043709   20.680296    ( 0.0000,  0.0000,  0.0000)
  54 Cu    10.744951   -0.000002   10.003395    ( 0.0000,  0.0000,  0.0000)
  55 Cu    12.053452    2.266388   10.003396    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.127949   -0.000002   10.003396    ( 0.0000,  0.0000,  0.0000)
  57 Cu     9.436450    2.266388   10.003395    ( 0.0000,  0.0000,  0.0000)
  58 Cu    10.745200    3.021994   12.133835    ( 0.0000,  0.0000,  0.0000)
  59 Cu     9.436699    0.755604   12.133835    ( 0.0000,  0.0000,  0.0000)
  60 Cu    13.362202    3.021994   12.133835    ( 0.0000,  0.0000,  0.0000)
  61 Cu    12.053701    0.755604   12.133835    ( 0.0000,  0.0000,  0.0000)
  62 Cu    13.362314    1.511131   14.271946    ( 0.0000,  0.0000,  0.0000)
  63 Cu    14.670815    3.777521   14.271946    ( 0.0000,  0.0000,  0.0000)
  64 Cu    10.745311    1.511131   14.271946    ( 0.0000,  0.0000,  0.0000)
  65 Cu    12.053813    3.777521   14.271946    ( 0.0000,  0.0000,  0.0000)
  66 Cu    10.744619   -0.000196   16.411707    ( 0.0000,  0.0000,  0.0000)
  67 Cu    12.053120    2.266195   16.411707    ( 0.0000,  0.0000,  0.0000)
  68 Cu     8.127617   -0.000196   16.411707    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.436118    2.266195   16.411707    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.744711    3.021712   18.549871    ( 0.0000,  0.0000,  0.0000)
  71 Cu     9.436210    0.755322   18.549871    ( 0.0000,  0.0000,  0.0000)
  72 Cu    13.361713    3.021712   18.549871    ( 0.0000,  0.0000,  0.0000)
  73 Cu    12.053212    0.755322   18.549871    ( 0.0000,  0.0000,  0.0000)
  74 Cu    13.361960    1.510928   20.680296    ( 0.0000,  0.0000,  0.0000)
  75 Cu    14.670461    3.777319   20.680296    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.744958    1.510928   20.680296    ( 0.0000,  0.0000,  0.0000)
  77 Cu    12.053459    3.777319   20.680296    ( 0.0000,  0.0000,  0.0000)
  78 Cu    13.361953    4.532778   10.003395    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.744951    4.532778   10.003396    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.053701    5.288385   12.133835    ( 0.0000,  0.0000,  0.0000)
  81 Cu    14.670703    5.288385   12.133835    ( 0.0000,  0.0000,  0.0000)
  82 Cu    15.979316    6.043912   14.271946    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.362314    6.043912   14.271946    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.361621    4.532585   16.411707    ( 0.0000,  0.0000,  0.0000)
  85 Cu    10.744619    4.532585   16.411707    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.053212    5.288103   18.549871    ( 0.0000,  0.0000,  0.0000)
  87 Cu    14.670214    5.288103   18.549871    ( 0.0000,  0.0000,  0.0000)
  88 Cu    15.978962    6.043709   20.680296    ( 0.0000,  0.0000,  0.0000)
  89 Cu    13.361960    6.043709   20.680296    ( 0.0000,  0.0000,  0.0000)
  90 Cu    13.361953   -0.000002   10.003396    ( 0.0000,  0.0000,  0.0000)
  91 Cu    14.670455    2.266388   10.003396    ( 0.0000,  0.0000,  0.0000)
  92 Cu    15.979204    3.021994   12.133835    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.670703    0.755604   12.133835    ( 0.0000,  0.0000,  0.0000)
  94 Cu    15.979316    1.511131   14.271946    ( 0.0000,  0.0000,  0.0000)
  95 Cu    17.287817    3.777521   14.271946    ( 0.0000,  0.0000,  0.0000)
  96 Cu    13.361621   -0.000196   16.411706    ( 0.0000,  0.0000,  0.0000)
  97 Cu    14.670122    2.266195   16.411707    ( 0.0000,  0.0000,  0.0000)
  98 Cu    15.978716    3.021712   18.549871    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.670214    0.755322   18.549871    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.978962    1.510928   20.680296    ( 0.0000,  0.0000,  0.0000)
 101 Cu    17.287463    3.777319   20.680296    ( 0.0000,  0.0000,  0.0000)
 102 Cu    15.978956    4.532778   10.003395    ( 0.0000,  0.0000,  0.0000)
 103 Cu    17.287705    5.288385   12.133835    ( 0.0000,  0.0000,  0.0000)
 104 Cu    18.596318    6.043912   14.271946    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.978623    4.532585   16.411707    ( 0.0000,  0.0000,  0.0000)
 106 Cu    17.287217    5.288103   18.549871    ( 0.0000,  0.0000,  0.0000)
 107 Cu    18.595964    6.043709   20.680296    ( 0.0000,  0.0000,  0.0000)
 108 Cl     4.102113    1.366195   22.511707    ( 0.0000,  0.0000,  0.0000)
 109 Cl     6.819115    2.266195   22.511707    ( 0.0000,  0.0000,  0.0000)
 110 Cl     5.510614    4.532585   22.511707    ( 0.0000,  0.0000,  0.0000)
 111 Cl     8.236210   -1.044678   22.449871    ( 0.0000,  0.0000,  0.0000)
 112 Cl    11.053212   -0.044678   22.449871    ( 0.0000,  0.0000,  0.0000)
 113 Cl     9.744711    2.221712   22.449871    ( 0.0000,  0.0000,  0.0000)
 114 Cl    12.961621    2.932585   22.511707    ( 0.0000,  0.0000,  0.0000)
 115 Cl    16.378623    4.632585   22.511707    ( 0.0000,  0.0000,  0.0000)
 116 Cl    15.370122   -0.233805   22.511707    ( 0.0000,  0.0000,  0.0000)
 117 Cl     9.344711    5.121712   22.449871    ( 0.0000,  0.0000,  0.0000)
 118 Cl    14.913790    2.802764    7.865423    ( 0.0000,  0.0000,  0.0000)
 119 Cl    12.196788    3.702764    7.865423    ( 0.0000,  0.0000,  0.0000)
 120 Cl    13.505289    5.969154    7.865423    ( 0.0000,  0.0000,  0.0000)
 121 Cl    10.779693    0.391891    7.927259    ( 0.0000,  0.0000,  0.0000)
 122 Cl     7.962691    1.391891    7.927259    ( 0.0000,  0.0000,  0.0000)
 123 Cl     9.271192    3.658281    7.927259    ( 0.0000,  0.0000,  0.0000)
 124 Cl     6.054282    4.369154    7.865423    ( 0.0000,  0.0000,  0.0000)
 125 Cl     2.637280    6.069154    7.865423    ( 0.0000,  0.0000,  0.0000)
 126 Cl     3.645781    1.202764    7.865423    ( 0.0000,  0.0000,  0.0000)
 127 Cl     9.671192    6.558281    7.927259    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.702014    0.000000    0.000000    90     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:  15.702014   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:15:40 -9704.329005
iter:   2 02:21:58 -9726.097867  +1.28  -0.73
iter:   3 02:28:35 -9307.368887  +0.87  -0.80
iter:   4 02:34:52 -10009.760195  +0.81  -1.00
iter:   5 02:41:35 -9014.845112  -0.47  -0.74
iter:   6 02:48:05 -9095.769312  -0.75  -1.34
iter:   7 02:54:29 -9025.303142  -1.30  -1.19
iter:   8 03:00:46 -8923.831013  -1.46  -1.30
iter:   9 03:08:22 -8908.782114  -1.94  -1.56
iter:  10 03:15:13 -8904.437690  -2.47  -1.59
iter:  11 03:22:38 -8901.216050  -1.83  -1.63
iter:  12 03:28:59 -8903.321434  -2.21  -1.70
iter:  13 03:35:29 -8909.590619  -2.04  -1.77
iter:  14 03:41:50 -8905.140416  -2.54  -1.87
iter:  15 03:48:10 -8900.544693  -2.09  -1.96
iter:  16 03:55:04 -8899.701526  -3.39  -2.20
iter:  17 04:01:27 -8899.080653  -2.91  -2.35
iter:  18 04:07:54 -8898.988513  -3.83  -2.48
iter:  19 04:14:09 -8899.161462c -3.36  -2.53
iter:  20 04:20:49 -8898.928142c -4.05  -2.49
iter:  21 04:28:46 -8898.977501c -3.82  -2.66
iter:  22 04:35:10 -8898.923137c -4.00  -2.70
iter:  23 04:41:29 -8898.873991c -4.57  -2.75
iter:  24 04:48:17 -8898.865472c -4.30  -2.84
iter:  25 04:55:11 -8898.849388c -4.73  -2.91
iter:  26 05:01:38 -8898.858822c -4.81  -2.99
iter:  27 05:08:12 -8898.846902c -5.35  -2.99
iter:  28 05:14:53 -8898.848325c -5.53  -3.13
iter:  29 05:22:03 -8898.842097c -5.25  -3.23
iter:  30 05:28:35 -8898.844827c -5.32  -3.24
iter:  31 05:35:14 -8898.837543c -4.80  -3.32
iter:  32 05:41:40 -8898.836781c -5.93  -3.74
iter:  33 05:48:05 -8898.837279c -6.80  -3.92
iter:  34 05:54:31 -8898.837258c -6.90  -4.06c
iter:  35 06:00:58 -8898.837637c -7.15  -4.14c
iter:  36 06:07:26 -8898.837544c -6.83  -4.16c
iter:  37 06:13:53 -8898.837342c -7.69c -4.42c

Converged after 37 iterations.

Dipole moment: (31.926014, 24.574498, 0.249151) |e|*Ang

Energy contributions relative to reference atoms: (reference = -5113415.786755)

Kinetic:       +1077.086088
Potential:     -1111.169638
External:        +0.000000
XC:            -8862.485770
Entropy (-ST):   -1.327985
Local:           -1.604031
--------------------------
Free energy:   -8899.501335
Extrapolated:  -8898.837342

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   662      0.56245    1.00488
  0   663      0.57278    0.95328
  0   664      0.58349    0.90002
  0   665      0.64871    0.59766

  1   662      0.40147    1.66947
  1   663      0.44055    1.54720
  1   664      0.48834    1.35872
  1   665      0.56718    0.98121


Fermi level: 0.56342

No gap

Forces in eV/Ang:
  0 Cu   -0.09657    0.09062   -0.33242
  1 Cu   -0.13419    0.05274   -0.33181
  2 Cu   -0.02991   -0.00773   -0.20301
  3 Cu    0.01182    0.00612   -0.12898
  4 Cu    0.02652    0.08737   -0.15909
  5 Cu   -0.05490   -0.05397   -0.16209
  6 Cu   -0.00016   -0.05435   -0.17936
  7 Cu    0.08517   -0.05684   -0.04659
  8 Cu   -0.00084    0.00047    0.05456
  9 Cu   -0.00908    0.00628    0.00188
 10 Cu   -0.01272   -0.00180   -0.07837
 11 Cu    0.01290   -0.00954    0.03384
 12 Cu    0.01623    0.02030   -0.00433
 13 Cu   -0.03697   -0.01303    0.01062
 14 Cu   -0.00252    0.00353    0.01985
 15 Cu    0.01527    0.00858    0.02698
 16 Cu    0.01904    0.09139    0.21618
 17 Cu    0.04302   -0.03824    0.16561
 18 Cu   -0.01543   -0.02769   -0.09641
 19 Cu    0.07337   -0.03127    0.02975
 20 Cu    0.18324   -0.18433   -0.44782
 21 Cu    0.22059    0.16901   -0.29805
 22 Cu   -0.52668    0.06867   -0.52356
 23 Cu   -0.30763   -0.07002   -0.11739
 24 Cu   -0.06317    0.02618    0.08152
 25 Cu   -0.09364    0.03534   -0.30583
 26 Cu    0.04442   -0.04255   -0.06590
 27 Cu    0.05397    0.04142   -0.14788
 28 Cu    0.00438   -0.00487    0.02710
 29 Cu    0.01075    0.00378    0.01591
 30 Cu    0.00370    0.00910   -0.00466
 31 Cu   -0.01369   -0.01219   -0.06008
 32 Cu   -0.05812   -0.05903   -0.05154
 33 Cu    0.00690    0.02013    0.11991
 34 Cu   -0.17325    0.08716   -0.13788
 35 Cu    0.22482    0.18600   -0.05591
 36 Cu   -0.10924    0.04434    1.45708
 37 Cu   -0.08870    0.06005   -0.17457
 38 Cu   -0.02377    0.00522   -0.00139
 39 Cu   -0.06636    0.02503   -0.05775
 40 Cu    0.00782   -0.01436   -0.00712
 41 Cu    0.00362    0.00128    0.01699
 42 Cu   -0.00041   -0.00764   -0.01425
 43 Cu    0.01794   -0.00513   -0.04874
 44 Cu   -0.00777    0.04050    0.01297
 45 Cu   -0.02998    0.00967    0.10399
 46 Cu   -0.14496   -0.14373   -0.04062
 47 Cu   -0.01622   -0.27919   -0.81685
 48 Cu   -0.06627   -0.00833   -0.30769
 49 Cu   -0.01859    0.02299   -0.09787
 50 Cu    0.00235    0.00365   -0.01620
 51 Cu   -0.00546    0.00832    0.00119
 52 Cu    0.01254   -0.00576    0.03074
 53 Cu   -0.15867    0.19190   -0.45788
 54 Cu    0.63679   -0.00921    2.89928
 55 Cu    0.10880    0.18331    0.02866
 56 Cu   -0.28065    0.09959    0.30233
 57 Cu   -0.02308    0.16127   -0.04486
 58 Cu   -0.04577   -0.02304   -0.05314
 59 Cu   -0.00355    0.05863   -0.10165
 60 Cu    0.04399   -0.03403   -0.03517
 61 Cu    0.07443    0.02469   -0.17814
 62 Cu   -0.01727   -0.00387    0.03392
 63 Cu    0.01832    0.01350    0.00270
 64 Cu    0.01772   -0.01131   -0.01260
 65 Cu   -0.00918   -0.00937   -0.02221
 66 Cu    0.00073    0.00353    0.00628
 67 Cu    0.00180   -0.00393    0.01218
 68 Cu   -0.00953   -0.00295   -0.00773
 69 Cu   -0.00858   -0.00053   -0.03082
 70 Cu    0.01234    0.01808    0.05091
 71 Cu   -0.03425   -0.01446   -0.03655
 72 Cu    0.03701    0.03056    0.03933
 73 Cu    0.02110   -0.00922    0.09141
 74 Cu    0.17432   -0.04393   -0.07180
 75 Cu   -0.01149   -0.26275    0.03216
 76 Cu    0.64801   -0.09848   -1.31423
 77 Cu   -0.23354    0.29167   -0.75387
 78 Cu   -0.05252   -0.22403    0.24505
 79 Cu    0.03049   -0.04518   -0.31198
 80 Cu   -0.03743    0.02159   -0.13528
 81 Cu   -0.03705   -0.00848   -0.17839
 82 Cu   -0.02469    0.00373   -0.01803
 83 Cu    0.01022    0.00994    0.00342
 84 Cu   -0.01668    0.00755   -0.02664
 85 Cu   -0.00528    0.01726   -0.01021
 86 Cu    0.01371   -0.02867    0.06253
 87 Cu   -0.05587   -0.01233    0.01586
 88 Cu    0.64947   -0.06794   -1.49104
 89 Cu    0.45536    0.02635   -1.17189
 90 Cu    0.11567   -0.11757   -0.24918
 91 Cu    0.07475   -0.14707    0.21408
 92 Cu    0.00024   -0.04557   -0.03443
 93 Cu   -0.01545    0.08641   -0.08855
 94 Cu    0.01482   -0.00148    0.02724
 95 Cu   -0.00414   -0.00921   -0.02657
 96 Cu   -0.01638   -0.00492   -0.04390
 97 Cu   -0.00241   -0.00509   -0.02092
 98 Cu   -0.04756   -0.04730    0.10023
 99 Cu   -0.10675    0.01398    0.03115
100 Cu    0.08838   -0.01324   -0.00059
101 Cu    0.32414   -0.46863   -0.46640
102 Cu    0.07211   -0.19425    0.02672
103 Cu   -0.02209   -0.01361   -0.04212
104 Cu    0.00486   -0.00056   -0.03437
105 Cu    0.02335    0.00759    0.01523
106 Cu    0.06954    0.08486    0.09272
107 Cu   -1.04236   -0.59955   -2.45890
108 Cl   -1.44482   -0.29172    0.82814
109 Cl    1.38669   -1.71123    0.22469
110 Cl   -0.26771    1.26927    0.30788
111 Cl   -0.30787    0.59594    1.34204
112 Cl    0.04004    0.91110    1.61068
113 Cl   -0.72469    0.97734    1.29617
114 Cl    1.17454   -1.16388    0.63885
115 Cl    1.11959   -2.50756    0.81600
116 Cl    0.01560    2.17145    2.28194
117 Cl   -1.31630    0.92226    0.84817
118 Cl    1.55927   -0.05504    0.18912
119 Cl   -0.82923   -0.46074    0.58240
120 Cl   -7.00827   -9.26522   -2.11295
121 Cl    8.49278    8.71098   -2.16964
122 Cl   -1.06244    0.61155    0.35584
123 Cl   -0.09269    0.57072    0.61955
124 Cl   -0.20835    0.12828    0.27699
125 Cl   -0.08010   -0.18734    1.07300
126 Cl   -2.28393    1.48496    0.84115
127 Cl    1.50617   -1.58188   -1.24102

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.892381    0.001465    9.998015    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.200273    2.267242    9.998026    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276458   -0.000127   10.000110    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585634    2.266487   10.001308    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.894622    3.023408   12.131260    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.584804    0.754730   12.131212    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.511192    3.021114   12.130932    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204072    0.754684   12.133081    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511293    1.511139   14.272829    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819661    3.777623   14.271976    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894098    1.511102   14.270678    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203015    3.777367   14.272494    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893875    0.000133   16.411637    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201515    2.265984   16.411879    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276569   -0.000139   16.412028    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585358    2.266334   16.412144    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894012    3.023191   18.553370    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585899    0.754703   18.552551    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510456    3.021264   18.548311    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.203392    0.754816   18.550352    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.513919    1.507945   20.673048    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.823024    3.780054   20.675472    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.885427    1.512039   20.671823    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.197473    3.776186   20.678396    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.509924    4.533202   10.004714    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.892428    4.533350    9.998446    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203413    5.287696   12.132769    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.820569    5.289055   12.131442    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128380    6.043833   14.272385    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511481    6.043973   14.272204    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510674    4.532732   16.411632    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893390    4.532388   16.410735    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.201264    5.287148   18.549037    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.819319    5.288429   18.551812    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.125151    6.045120   20.678064    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.514591    6.046719   20.679391    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.509178    0.000716   10.026977    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.818012    2.267360   10.000571    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.127812    3.022078   12.133812    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.818622    0.756009   12.132900    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128436    1.510899   14.271831    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436869    3.777542   14.272221    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510607   -0.000320   16.411475    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819405    2.266112   16.410918    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127583    3.022367   18.550081    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.818722    0.755479   18.551554    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.125609    1.508602   20.679639    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436193    3.772801   20.667076    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.126876    4.532643    9.998415    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436397    5.288757   12.132251    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745349    6.043971   14.271684    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127528    4.532720   16.411726    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436413    5.288010   18.550369    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.742389    6.046815   20.672886    ( 0.0000,  0.0000,  0.0000)
  54 Cu    10.755257   -0.000151   10.050317    ( 0.0000,  0.0000,  0.0000)
  55 Cu    12.055213    2.269355   10.003860    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.123407    0.001610   10.008289    ( 0.0000,  0.0000,  0.0000)
  57 Cu     9.436076    2.268998   10.002669    ( 0.0000,  0.0000,  0.0000)
  58 Cu    10.744459    3.021621   12.132975    ( 0.0000,  0.0000,  0.0000)
  59 Cu     9.436642    0.756553   12.132190    ( 0.0000,  0.0000,  0.0000)
  60 Cu    13.362914    3.021443   12.133266    ( 0.0000,  0.0000,  0.0000)
  61 Cu    12.054906    0.756004   12.130952    ( 0.0000,  0.0000,  0.0000)
  62 Cu    13.362034    1.511068   14.272495    ( 0.0000,  0.0000,  0.0000)
  63 Cu    14.671112    3.777740   14.271990    ( 0.0000,  0.0000,  0.0000)
  64 Cu    10.745598    1.510948   14.271742    ( 0.0000,  0.0000,  0.0000)
  65 Cu    12.053664    3.777369   14.271586    ( 0.0000,  0.0000,  0.0000)
  66 Cu    10.744631   -0.000139   16.411809    ( 0.0000,  0.0000,  0.0000)
  67 Cu    12.053149    2.266131   16.411904    ( 0.0000,  0.0000,  0.0000)
  68 Cu     8.127463   -0.000244   16.411582    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.435979    2.266186   16.411208    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.744911    3.022005   18.550695    ( 0.0000,  0.0000,  0.0000)
  71 Cu     9.435656    0.755088   18.549280    ( 0.0000,  0.0000,  0.0000)
  72 Cu    13.362312    3.022207   18.550508    ( 0.0000,  0.0000,  0.0000)
  73 Cu    12.053553    0.755173   18.551350    ( 0.0000,  0.0000,  0.0000)
  74 Cu    13.364781    1.510217   20.679134    ( 0.0000,  0.0000,  0.0000)
  75 Cu    14.670275    3.773067   20.680816    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.755445    1.509334   20.659026    ( 0.0000,  0.0000,  0.0000)
  77 Cu    12.049679    3.782039   20.668095    ( 0.0000,  0.0000,  0.0000)
  78 Cu    13.361103    4.529152   10.007361    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.745444    4.532047    9.998347    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.053095    5.288734   12.131646    ( 0.0000,  0.0000,  0.0000)
  81 Cu    14.670103    5.288248   12.130948    ( 0.0000,  0.0000,  0.0000)
  82 Cu    15.978916    6.043972   14.271654    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.362479    6.044073   14.272001    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.361351    4.532707   16.411276    ( 0.0000,  0.0000,  0.0000)
  85 Cu    10.744533    4.532864   16.411542    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.053434    5.287639   18.550883    ( 0.0000,  0.0000,  0.0000)
  87 Cu    14.669310    5.287903   18.550128    ( 0.0000,  0.0000,  0.0000)
  88 Cu    15.989473    6.042609   20.656165    ( 0.0000,  0.0000,  0.0000)
  89 Cu    13.369330    6.044135   20.661330    ( 0.0000,  0.0000,  0.0000)
  90 Cu    13.363825   -0.001905    9.999363    ( 0.0000,  0.0000,  0.0000)
  91 Cu    14.671665    2.264008   10.006861    ( 0.0000,  0.0000,  0.0000)
  92 Cu    15.979208    3.021256   12.133278    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.670453    0.757002   12.132402    ( 0.0000,  0.0000,  0.0000)
  94 Cu    15.979556    1.511107   14.272387    ( 0.0000,  0.0000,  0.0000)
  95 Cu    17.287750    3.777372   14.271516    ( 0.0000,  0.0000,  0.0000)
  96 Cu    13.361356   -0.000276   16.410995    ( 0.0000,  0.0000,  0.0000)
  97 Cu    14.670083    2.266113   16.411368    ( 0.0000,  0.0000,  0.0000)
  98 Cu    15.977946    3.020946   18.551493    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.668486    0.755548   18.550375    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.980392    1.510714   20.680286    ( 0.0000,  0.0000,  0.0000)
 101 Cu    17.292709    3.769735   20.672748    ( 0.0000,  0.0000,  0.0000)
 102 Cu    15.980123    4.529634   10.003827    ( 0.0000,  0.0000,  0.0000)
 103 Cu    17.287347    5.288165   12.133153    ( 0.0000,  0.0000,  0.0000)
 104 Cu    18.596397    6.043903   14.271390    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.979001    4.532708   16.411954    ( 0.0000,  0.0000,  0.0000)
 106 Cu    17.288342    5.289476   18.551372    ( 0.0000,  0.0000,  0.0000)
 107 Cu    18.579094    6.034006   20.640501    ( 0.0000,  0.0000,  0.0000)
 108 Cl     4.078730    1.361474   22.525110    ( 0.0000,  0.0000,  0.0000)
 109 Cl     6.841557    2.238500   22.515343    ( 0.0000,  0.0000,  0.0000)
 110 Cl     5.506281    4.553127   22.516690    ( 0.0000,  0.0000,  0.0000)
 111 Cl     8.231227   -1.035033   22.471591    ( 0.0000,  0.0000,  0.0000)
 112 Cl    11.053860   -0.029933   22.475938    ( 0.0000,  0.0000,  0.0000)
 113 Cl     9.732983    2.237529   22.470848    ( 0.0000,  0.0000,  0.0000)
 114 Cl    12.980630    2.913749   22.522046    ( 0.0000,  0.0000,  0.0000)
 115 Cl    16.396743    4.592002   22.524913    ( 0.0000,  0.0000,  0.0000)
 116 Cl    15.370374   -0.198662   22.548638    ( 0.0000,  0.0000,  0.0000)
 117 Cl     9.323408    5.136638   22.463598    ( 0.0000,  0.0000,  0.0000)
 118 Cl    14.939025    2.801873    7.868483    ( 0.0000,  0.0000,  0.0000)
 119 Cl    12.183367    3.695307    7.874848    ( 0.0000,  0.0000,  0.0000)
 120 Cl    13.391866    5.819205    7.831226    ( 0.0000,  0.0000,  0.0000)
 121 Cl    10.917140    0.532870    7.892145    ( 0.0000,  0.0000,  0.0000)
 122 Cl     7.945496    1.401788    7.933018    ( 0.0000,  0.0000,  0.0000)
 123 Cl     9.269692    3.667517    7.937286    ( 0.0000,  0.0000,  0.0000)
 124 Cl     6.050910    4.371230    7.869905    ( 0.0000,  0.0000,  0.0000)
 125 Cl     2.635983    6.066122    7.882788    ( 0.0000,  0.0000,  0.0000)
 126 Cl     3.608817    1.226797    7.879036    ( 0.0000,  0.0000,  0.0000)
 127 Cl     9.695568    6.532680    7.907174    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.702014    0.000000    0.000000    90     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:  15.702014   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:24:20 -8918.028284  -1.35
iter:   2 06:30:43 -8918.625329  -1.88  -1.98
iter:   3 06:37:06 -8908.042846  -2.32  -1.76
iter:   4 06:43:33 -8903.910765  -2.88  -2.13
iter:   5 06:50:00 -8903.255048  -2.55  -2.37
iter:   6 06:56:24 -8903.554618c -3.26  -2.47
iter:   7 07:02:48 -8902.539227  -3.21  -2.34
iter:   8 07:09:15 -8902.581412  -4.08  -2.62
iter:   9 07:15:43 -8902.350785c -3.96  -2.61
iter:  10 07:22:12 -8902.297407c -4.04  -2.91
iter:  11 07:28:43 -8902.385819c -3.87  -3.04
iter:  12 07:35:13 -8902.292907c -4.32  -2.74
iter:  13 07:41:44 -8902.348126c -4.55  -3.09
iter:  14 07:48:15 -8902.269647c -4.67  -2.93
iter:  15 07:54:45 -8902.268544c -5.53  -3.39
iter:  16 08:01:14 -8902.263615c -5.54  -3.43
iter:  17 08:07:45 -8902.265586c -5.10  -3.56
iter:  18 08:14:16 -8902.261769c -6.30  -3.28
iter:  19 08:20:47 -8902.260332c -6.13  -3.41
iter:  20 08:27:19 -8902.261844c -6.05  -3.62
iter:  21 08:33:51 -8902.260640c -6.57  -3.87
iter:  22 08:40:22 -8902.262572c -6.26  -3.86
iter:  23 08:46:52 -8902.261258c -7.29  -4.18c
iter:  24 08:53:22 -8902.261318c -7.11  -4.28c
iter:  25 08:59:50 -8902.261460c -7.47c -4.47c

Converged after 25 iterations.

Dipole moment: (33.487857, 24.838253, 0.228559) |e|*Ang

Energy contributions relative to reference atoms: (reference = -5113415.786755)

Kinetic:       +1038.674474
Potential:     -1082.709208
External:        +0.000000
XC:            -8856.079082
Entropy (-ST):   -1.320578
Local:           -1.487354
--------------------------
Free energy:   -8902.921749
Extrapolated:  -8902.261460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   662      0.50397    1.00736
  0   663      0.51512    0.95168
  0   664      0.52609    0.89713
  0   665      0.59109    0.59616

  1   662      0.35118    1.64771
  1   663      0.38883    1.52488
  1   664      0.43088    1.35648
  1   665      0.51166    0.96893


Fermi level: 0.50545

No gap

Forces in eV/Ang:
  0 Cu   -0.07874    0.08647   -0.34505
  1 Cu   -0.12093    0.04762   -0.33080
  2 Cu   -0.02598   -0.01264   -0.19842
  3 Cu    0.01541   -0.00020   -0.14663
  4 Cu    0.02667    0.08027   -0.15427
  5 Cu   -0.05124   -0.05092   -0.15835
  6 Cu   -0.00581   -0.05337   -0.17340
  7 Cu    0.05531   -0.03792   -0.02757
  8 Cu   -0.00038    0.00188    0.04674
  9 Cu   -0.01076    0.00668   -0.00531
 10 Cu   -0.01241   -0.00057   -0.08151
 11 Cu    0.01104   -0.00949    0.02512
 12 Cu    0.01221    0.01995    0.00337
 13 Cu   -0.03764   -0.01033    0.01160
 14 Cu   -0.00291    0.00398    0.01730
 15 Cu    0.01551    0.00782    0.03071
 16 Cu    0.02179    0.08038    0.16915
 17 Cu    0.02454   -0.03710    0.13846
 18 Cu   -0.01605   -0.02138   -0.08827
 19 Cu    0.06672   -0.02849    0.01882
 20 Cu    0.09114   -0.13017   -0.26577
 21 Cu    0.14722    0.12267   -0.15418
 22 Cu   -0.39976    0.04932   -0.41452
 23 Cu   -0.22296   -0.04988   -0.03785
 24 Cu   -0.06779    0.02932    0.10221
 25 Cu   -0.08937    0.03649   -0.29403
 26 Cu    0.03959   -0.03825   -0.06255
 27 Cu    0.05457    0.04166   -0.14867
 28 Cu    0.00247   -0.00454    0.02426
 29 Cu    0.01102    0.00306    0.00851
 30 Cu    0.00322    0.00931   -0.00252
 31 Cu   -0.01251   -0.01281   -0.05169
 32 Cu   -0.02145   -0.06076   -0.07018
 33 Cu    0.00511    0.01975    0.09473
 34 Cu   -0.14152    0.08149   -0.08759
 35 Cu    0.12924    0.16012   -0.00161
 36 Cu   -0.08382    0.00998    0.84190
 37 Cu   -0.08567    0.04005   -0.19600
 38 Cu   -0.02326    0.00566   -0.00648
 39 Cu   -0.04045    0.03577   -0.02901
 40 Cu    0.00563   -0.01268   -0.00518
 41 Cu    0.00555    0.00211    0.01040
 42 Cu    0.00045   -0.00640   -0.01169
 43 Cu    0.01588   -0.00546   -0.04047
 44 Cu   -0.01273    0.02703   -0.00757
 45 Cu   -0.01921    0.00962    0.06861
 46 Cu   -0.06301   -0.14528   -0.02701
 47 Cu    0.00570   -0.18495   -0.54372
 48 Cu   -0.08104    0.01780   -0.27298
 49 Cu   -0.02279   -0.00069   -0.06871
 50 Cu    0.00433    0.00019   -0.02003
 51 Cu   -0.00527    0.00847    0.00193
 52 Cu    0.00857   -0.00212    0.01689
 53 Cu   -0.09636    0.11505   -0.28195
 54 Cu    0.29824   -0.00470    1.10324
 55 Cu    0.08295    0.04461    0.08745
 56 Cu   -0.13764    0.08731    0.13374
 57 Cu   -0.01222    0.08748   -0.09543
 58 Cu   -0.04461   -0.01724   -0.05593
 59 Cu   -0.02594    0.06751   -0.03946
 60 Cu    0.03923   -0.01836   -0.03779
 61 Cu    0.10232    0.02326   -0.10486
 62 Cu   -0.01863    0.00039    0.02118
 63 Cu    0.01735    0.01058    0.00267
 64 Cu    0.02093   -0.00653   -0.01097
 65 Cu   -0.00825   -0.00847   -0.02669
 66 Cu    0.00142    0.00424    0.00518
 67 Cu    0.00194   -0.00051    0.01755
 68 Cu   -0.01075   -0.00179   -0.00284
 69 Cu   -0.00643    0.00057   -0.02774
 70 Cu    0.01080    0.01754    0.00406
 71 Cu   -0.04439    0.00062   -0.05946
 72 Cu    0.03604    0.02769    0.03108
 73 Cu    0.03349    0.00029    0.03006
 74 Cu    0.16456   -0.04594   -0.01471
 75 Cu   -0.00079   -0.21040    0.09695
 76 Cu    0.41233   -0.02088   -0.79750
 77 Cu   -0.11892    0.21894   -0.45218
 78 Cu    0.06199   -0.07989    0.29352
 79 Cu   -0.06122   -0.00969   -0.16363
 80 Cu   -0.03570    0.01617   -0.13177
 81 Cu   -0.02519   -0.03352   -0.09683
 82 Cu   -0.01888    0.00231   -0.01198
 83 Cu    0.00515    0.00497    0.00179
 84 Cu   -0.01722    0.00348   -0.02573
 85 Cu   -0.00399    0.01320   -0.00619
 86 Cu    0.00487   -0.01973    0.02767
 87 Cu   -0.04831   -0.03070   -0.01820
 88 Cu    0.38861   -0.03758   -0.87649
 89 Cu    0.29866   -0.00494   -0.74492
 90 Cu    0.09102   -0.09236   -0.25451
 91 Cu    0.07378   -0.13750    0.17583
 92 Cu    0.01072   -0.03972   -0.03390
 93 Cu   -0.01385    0.06825   -0.07622
 94 Cu    0.01453   -0.00050    0.02303
 95 Cu   -0.00319   -0.00748   -0.02596
 96 Cu   -0.01319   -0.00416   -0.04077
 97 Cu   -0.00293   -0.00431   -0.01508
 98 Cu   -0.04560   -0.04659    0.08137
 99 Cu   -0.08637    0.03941    0.00049
100 Cu    0.04021   -0.09061    0.06971
101 Cu    0.26465   -0.41144   -0.39969
102 Cu    0.05601   -0.18159   -0.01269
103 Cu   -0.02587   -0.00880   -0.05507
104 Cu    0.00320   -0.00286   -0.04021
105 Cu    0.02199    0.00533    0.01963
106 Cu    0.04323    0.04448   -0.00925
107 Cu   -0.50185   -0.26958   -1.19960
108 Cl   -1.31904   -0.19317    0.60070
109 Cl    0.93788   -1.42809    0.11992
110 Cl   -0.11921    0.94157    0.12771
111 Cl   -0.18298    0.51827    0.86549
112 Cl    0.36462    0.54219    1.05477
113 Cl   -0.36762    0.84337    0.81673
114 Cl    1.03232   -0.95462    0.34507
115 Cl    0.90635   -2.11963    0.57741
116 Cl   -0.38532    1.88270    1.02300
117 Cl   -1.23699    0.79674    0.56619
118 Cl    1.44121   -0.07315    0.26862
119 Cl   -0.65328   -0.04524    0.07105
120 Cl   -0.03132   -2.20322   -1.06697
121 Cl    1.42501    1.41086   -1.05145
122 Cl   -0.95870    0.57391    0.45068
123 Cl   -0.18217    0.50639    0.57150
124 Cl   -0.19906    0.14668    0.27264
125 Cl   -0.01497   -0.21207    1.08403
126 Cl   -2.03320    1.32198    0.97471
127 Cl    1.36074   -1.42161   -0.72884

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.886509    0.008127    9.971026    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.191058    2.270872    9.972332    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.274494   -0.001177    9.984755    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.586882    2.266384    9.989669    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.896697    3.029548   12.119338    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.580873    0.750816   12.118958    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510663    3.016981   12.117539    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207958    0.751999   12.131201    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511270    1.511304   14.276353    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818802    3.778148   14.271464    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893138    1.511074   14.264300    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203847    3.776629   14.274326    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894768    0.001679   16.412005    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198580    2.265219   16.412794    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276338    0.000177   16.413338    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586567    2.266931   16.414582    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895744    3.029285   18.565865    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587551    0.751836   18.562936    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509200    3.019690   18.541563    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.208485    0.752641   18.551664    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.519730    1.498577   20.654909    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.833452    3.788947   20.665478    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.856114    1.515605   20.641116    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.181316    3.772587   20.676553    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.504591    4.535524   10.012943    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.885542    4.536201    9.975760    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.206423    5.284783   12.127954    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.824819    5.292296   12.119877    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128545    6.043485   14.274231    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512341    6.044201   14.272762    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510917    4.533459   16.411465    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892435    4.531383   16.406834    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200104    5.282402   18.543326    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.819691    5.289959   18.558826    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.114592    6.051374   20.671953    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.523315    6.058805   20.680016    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.503016    0.001016   10.083907    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811396    2.270196    9.985043    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126011    3.022524   12.133239    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815836    0.758937   12.131043    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128843    1.509936   14.271455    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437326    3.777717   14.272938    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510654   -0.000800   16.410602    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820611    2.265684   16.407887    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126526    3.024282   18.549209    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.817377    0.756226   18.556397    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.121844    1.497291   20.677728    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436939    3.759730   20.628594    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.120374    4.534388    9.977681    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.434568    5.288376   12.127314    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745713    6.043938   14.270074    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127121    4.533380   16.411887    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.437024    5.287895   18.551489    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.735761    6.054694   20.653404    ( 0.0000,  0.0000,  0.0000)
  54 Cu    10.773758   -0.000454   10.111245    ( 0.0000,  0.0000,  0.0000)
  55 Cu    12.061302    2.270906   10.011467    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.114686    0.008225   10.016354    ( 0.0000,  0.0000,  0.0000)
  57 Cu     9.435277    2.274777    9.994554    ( 0.0000,  0.0000,  0.0000)
  58 Cu    10.741009    3.020361   12.128590    ( 0.0000,  0.0000,  0.0000)
  59 Cu     9.434317    0.761922   12.129983    ( 0.0000,  0.0000,  0.0000)
  60 Cu    13.365896    3.020233   12.130293    ( 0.0000,  0.0000,  0.0000)
  61 Cu    12.063243    0.757791   12.123816    ( 0.0000,  0.0000,  0.0000)
  62 Cu    13.360568    1.511158   14.273965    ( 0.0000,  0.0000,  0.0000)
  63 Cu    14.672447    3.778521   14.272197    ( 0.0000,  0.0000,  0.0000)
  64 Cu    10.747269    1.510506   14.270912    ( 0.0000,  0.0000,  0.0000)
  65 Cu    12.053036    3.776724   14.269451    ( 0.0000,  0.0000,  0.0000)
  66 Cu    10.744751    0.000200   16.412196    ( 0.0000,  0.0000,  0.0000)
  67 Cu    12.053302    2.266139   16.413342    ( 0.0000,  0.0000,  0.0000)
  68 Cu     8.126610   -0.000366   16.411429    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.435509    2.266246   16.409095    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.745729    3.023360   18.550364    ( 0.0000,  0.0000,  0.0000)
  71 Cu     9.432066    0.755344   18.544342    ( 0.0000,  0.0000,  0.0000)
  72 Cu    13.365099    3.024318   18.552809    ( 0.0000,  0.0000,  0.0000)
  73 Cu    12.056327    0.755327   18.552839    ( 0.0000,  0.0000,  0.0000)
  74 Cu    13.377435    1.506619   20.678780    ( 0.0000,  0.0000,  0.0000)
  75 Cu    14.670362    3.757439   20.689245    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.784233    1.508783   20.604188    ( 0.0000,  0.0000,  0.0000)
  77 Cu    12.042021    3.798049   20.637123    ( 0.0000,  0.0000,  0.0000)
  78 Cu    13.367502    4.524935   10.030840    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.739421    4.531784    9.987680    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.050345    5.289916   12.121454    ( 0.0000,  0.0000,  0.0000)
  81 Cu    14.668310    5.285297   12.124550    ( 0.0000,  0.0000,  0.0000)
  82 Cu    15.977529    6.044133   14.270807    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.362810    6.044391   14.272118    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.360005    4.532921   16.409289    ( 0.0000,  0.0000,  0.0000)
  85 Cu    10.744242    4.533834   16.411116    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.053690    5.286229   18.552552    ( 0.0000,  0.0000,  0.0000)
  87 Cu    14.665660    5.285264   18.548243    ( 0.0000,  0.0000,  0.0000)
  88 Cu    16.016070    6.040108   20.596540    ( 0.0000,  0.0000,  0.0000)
  89 Cu    13.390375    6.043319   20.609338    ( 0.0000,  0.0000,  0.0000)
  90 Cu    13.370558   -0.008734    9.979511    ( 0.0000,  0.0000,  0.0000)
  91 Cu    14.677385    2.253455   10.019997    ( 0.0000,  0.0000,  0.0000)
  92 Cu    15.980186    3.018251   12.130650    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.669399    0.762056   12.126649    ( 0.0000,  0.0000,  0.0000)
  94 Cu    15.980681    1.511082   14.274119    ( 0.0000,  0.0000,  0.0000)
  95 Cu    17.287515    3.776815   14.269507    ( 0.0000,  0.0000,  0.0000)
  96 Cu    13.360375   -0.000589   16.407871    ( 0.0000,  0.0000,  0.0000)
  97 Cu    14.669848    2.265788   16.410277    ( 0.0000,  0.0000,  0.0000)
  98 Cu    15.974430    3.017336   18.557556    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.662056    0.758962   18.549990    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.982852    1.502603   20.686675    ( 0.0000,  0.0000,  0.0000)
 101 Cu    17.312454    3.738551   20.642609    ( 0.0000,  0.0000,  0.0000)
 102 Cu    15.984253    4.515698   10.002297    ( 0.0000,  0.0000,  0.0000)
 103 Cu    17.285285    5.287547   12.128695    ( 0.0000,  0.0000,  0.0000)
 104 Cu    18.596622    6.043649   14.268185    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.980691    4.533090   16.413539    ( 0.0000,  0.0000,  0.0000)
 106 Cu    17.291339    5.292375   18.549244    ( 0.0000,  0.0000,  0.0000)
 107 Cu    18.547560    6.017614   20.564671    ( 0.0000,  0.0000,  0.0000)
 108 Cl     3.977962    1.347823   22.568650    ( 0.0000,  0.0000,  0.0000)
 109 Cl     6.908243    2.131431   22.523215    ( 0.0000,  0.0000,  0.0000)
 110 Cl     5.499069    4.621772   22.524126    ( 0.0000,  0.0000,  0.0000)
 111 Cl     8.218733   -0.995830   22.532267    ( 0.0000,  0.0000,  0.0000)
 112 Cl    11.086679    0.007106   22.550228    ( 0.0000,  0.0000,  0.0000)
 113 Cl     9.709346    2.301219   22.527696    ( 0.0000,  0.0000,  0.0000)
 114 Cl    13.058889    2.842453   22.544805    ( 0.0000,  0.0000,  0.0000)
 115 Cl    16.464231    4.432640   22.566489    ( 0.0000,  0.0000,  0.0000)
 116 Cl    15.334893   -0.056342   22.610749    ( 0.0000,  0.0000,  0.0000)
 117 Cl     9.228374    5.196821   22.503703    ( 0.0000,  0.0000,  0.0000)
 118 Cl    15.049393    2.795938    7.890457    ( 0.0000,  0.0000,  0.0000)
 119 Cl    12.135030    3.697530    7.873307    ( 0.0000,  0.0000,  0.0000)
 120 Cl    13.485797    5.745528    7.762757    ( 0.0000,  0.0000,  0.0000)
 121 Cl    10.930262    0.541682    7.825879    ( 0.0000,  0.0000,  0.0000)
 122 Cl     7.872427    1.445868    7.969351    ( 0.0000,  0.0000,  0.0000)
 123 Cl     9.254299    3.705981    7.981034    ( 0.0000,  0.0000,  0.0000)
 124 Cl     6.035569    4.382883    7.891033    ( 0.0000,  0.0000,  0.0000)
 125 Cl     2.635720    6.049300    7.967182    ( 0.0000,  0.0000,  0.0000)
 126 Cl     3.454277    1.327279    7.956627    ( 0.0000,  0.0000,  0.0000)
 127 Cl     9.799304    6.424417    7.857608    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.702014    0.000000    0.000000    90     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:  15.702014   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:10:17 -8918.172820  -1.52
iter:   2 09:16:46 -8952.495514  -1.55  -1.85
iter:   3 09:23:16 -8912.673624  -1.77  -1.56
iter:   4 09:29:46 -8906.206518  -2.85  -2.04
iter:   5 09:36:17 -8906.028949  -3.28  -2.39
iter:   6 09:42:46 -8905.451255  -3.42  -2.41
iter:   7 09:49:15 -8905.286880  -3.77  -2.60
iter:   8 09:55:44 -8905.355603c -4.34  -2.66
iter:   9 10:02:12 -8905.253187c -5.02  -2.59
iter:  10 10:08:40 -8905.188184c -3.78  -2.70
iter:  11 10:15:08 -8905.163781c -3.91  -2.91
iter:  12 10:21:36 -8905.152590c -4.49  -3.05
iter:  13 10:28:03 -8905.140291c -5.05  -3.11
iter:  14 10:34:28 -8905.177467c -4.59  -3.14
iter:  15 10:40:55 -8905.137290c -4.82  -3.12
iter:  16 10:47:26 -8905.141591c -5.41  -3.29
iter:  17 10:53:56 -8905.136517c -5.83  -3.52
iter:  18 11:00:24 -8905.135069c -5.53  -3.68
iter:  19 11:06:52 -8905.137468c -6.27  -3.88
iter:  20 11:13:18 -8905.134249c -6.33  -3.94
iter:  21 11:19:44 -8905.134571c -6.73  -3.94
iter:  22 11:26:11 -8905.136617c -6.43  -4.06c
iter:  23 11:32:36 -8905.137068c -7.37  -4.30c
iter:  24 11:39:04 -8905.136027c -7.21  -4.23c
iter:  25 11:45:29 -8905.135862c -7.80c -4.47c

Converged after 25 iterations.

Dipole moment: (30.989687, 13.492828, -0.210660) |e|*Ang

Energy contributions relative to reference atoms: (reference = -5113415.786755)

Kinetic:       +1009.264668
Potential:     -1060.872300
External:        +0.000000
XC:            -8851.556229
Entropy (-ST):   -1.243011
Local:           -1.350495
--------------------------
Free energy:   -8905.757368
Extrapolated:  -8905.135862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   662      0.43571    1.03213
  0   663      0.45335    0.94403
  0   664      0.46345    0.89385
  0   665      0.53417    0.56978

  1   662      0.29310    1.63227
  1   663      0.31769    1.55269
  1   664      0.35806    1.39728
  1   665      0.45063    0.95757


Fermi level: 0.44214

No gap

Forces in eV/Ang:
  0 Cu   -0.06148   -0.01229   -0.21754
  1 Cu    0.01944    0.11666   -0.08434
  2 Cu    0.02110   -0.00638   -0.10131
  3 Cu   -0.01744   -0.00428   -0.17410
  4 Cu    0.01240    0.05834   -0.13606
  5 Cu   -0.03284   -0.03478   -0.13096
  6 Cu   -0.01552   -0.05106   -0.14061
  7 Cu   -0.04022    0.02163    0.00976
  8 Cu   -0.00673    0.00652    0.02026
  9 Cu   -0.01544    0.01206   -0.02943
 10 Cu   -0.00974    0.00338   -0.08411
 11 Cu    0.01076   -0.01313   -0.01458
 12 Cu   -0.00107    0.01693    0.01314
 13 Cu   -0.03307   -0.00472    0.01113
 14 Cu    0.00104    0.00612    0.01055
 15 Cu    0.01478   -0.00021    0.03670
 16 Cu    0.03465    0.03735   -0.02644
 17 Cu   -0.03450   -0.03117    0.02534
 18 Cu   -0.00625   -0.00571   -0.04420
 19 Cu    0.03315   -0.01539   -0.01603
 20 Cu   -0.11885    0.01972    0.18015
 21 Cu   -0.02255   -0.02129    0.16587
 22 Cu   -0.00814   -0.03449   -0.08782
 23 Cu    0.02441    0.00050    0.15488
 24 Cu   -0.08529    0.03879    0.21800
 25 Cu   -0.04410   -0.03213   -0.14677
 26 Cu    0.00618   -0.01659   -0.04942
 27 Cu    0.04895    0.04310   -0.13440
 28 Cu   -0.00148   -0.00514    0.00553
 29 Cu    0.01210    0.00070   -0.01798
 30 Cu    0.00661    0.00878    0.00054
 31 Cu   -0.00723   -0.01227   -0.04143
 32 Cu    0.05457   -0.04183   -0.08914
 33 Cu   -0.00415    0.02007    0.01023
 34 Cu   -0.06016    0.07757    0.01161
 35 Cu   -0.06392    0.07052    0.07031
 36 Cu   -0.01870   -0.04799   -0.22033
 37 Cu   -0.14723    0.04445   -0.06700
 38 Cu   -0.03432    0.02050   -0.02606
 39 Cu    0.00628    0.06702    0.06136
 40 Cu    0.00432   -0.00934   -0.01175
 41 Cu    0.00311    0.00364   -0.00613
 42 Cu    0.00379   -0.00270   -0.00370
 43 Cu    0.00932   -0.00578   -0.02580
 44 Cu   -0.04050   -0.00965   -0.06174
 45 Cu    0.00469    0.01305   -0.04231
 46 Cu    0.17824   -0.13237   -0.05138
 47 Cu    0.05001    0.01753    0.11280
 48 Cu   -0.12387    0.08017   -0.12076
 49 Cu   -0.01942   -0.07506    0.00514
 50 Cu    0.00440   -0.00323   -0.02731
 51 Cu   -0.00584    0.00822    0.00175
 52 Cu   -0.00601    0.01056   -0.02147
 53 Cu    0.02758   -0.08230    0.16483
 54 Cu    0.13616    0.09019    0.26057
 55 Cu    0.06867    0.03334    0.03849
 56 Cu   -0.01452    0.02613    0.03789
 57 Cu    0.03167   -0.02845   -0.03251
 58 Cu   -0.03065   -0.00432   -0.04106
 59 Cu   -0.04973    0.06960    0.02576
 60 Cu    0.02132   -0.01660    0.02902
 61 Cu    0.14215    0.03762    0.00543
 62 Cu   -0.00763    0.00128    0.00921
 63 Cu    0.01367    0.00470   -0.00729
 64 Cu    0.01813   -0.00804   -0.02130
 65 Cu   -0.00540   -0.00034   -0.03809
 66 Cu    0.00045    0.00068    0.00135
 67 Cu   -0.00166    0.00793    0.01085
 68 Cu   -0.01305   -0.00279   -0.00533
 69 Cu   -0.00036    0.00502   -0.03066
 70 Cu    0.01061    0.01951   -0.12846
 71 Cu   -0.05432    0.04079   -0.10985
 72 Cu    0.02975    0.01028    0.00705
 73 Cu    0.07046    0.02012   -0.13974
 74 Cu    0.09517   -0.08405    0.06982
 75 Cu    0.04345   -0.05073    0.26128
 76 Cu   -0.02181    0.04101    0.23341
 77 Cu    0.10925    0.05773    0.21100
 78 Cu    0.01650    0.02372    0.12543
 79 Cu    0.02511    0.04422   -0.10953
 80 Cu   -0.04754    0.01461   -0.07913
 81 Cu    0.00249   -0.07025    0.05031
 82 Cu   -0.01432    0.00223   -0.02897
 83 Cu   -0.00063    0.00156   -0.02144
 84 Cu   -0.01262   -0.00136   -0.02410
 85 Cu   -0.00244    0.00560   -0.00831
 86 Cu   -0.02509    0.00865   -0.07425
 87 Cu   -0.00175   -0.07912   -0.09727
 88 Cu   -0.10458   -0.04176    0.25034
 89 Cu    0.02346   -0.03147    0.19391
 90 Cu   -0.07469    0.00762   -0.03524
 91 Cu    0.01460   -0.08934    0.12438
 92 Cu    0.05267   -0.03211   -0.01188
 93 Cu    0.00165    0.00365   -0.03741
 94 Cu    0.01005   -0.00580    0.00840
 95 Cu    0.00331   -0.00653   -0.02296
 96 Cu   -0.00464   -0.00479   -0.03834
 97 Cu   -0.00101    0.00477   -0.00492
 98 Cu   -0.03542   -0.04690    0.02087
 99 Cu   -0.02062    0.08185   -0.07904
100 Cu   -0.07301   -0.20530    0.22581
101 Cu    0.04765   -0.14387   -0.17081
102 Cu    0.00130   -0.13421   -0.02554
103 Cu   -0.00920   -0.00782   -0.06042
104 Cu    0.00485   -0.00040   -0.05576
105 Cu    0.00841   -0.00216    0.01194
106 Cu   -0.02080   -0.07108   -0.25733
107 Cu    0.16674    0.08058    0.29854
108 Cl   -0.94017    0.12109    0.08420
109 Cl   -0.37062   -0.68494   -0.02860
110 Cl    0.09745    0.21153   -0.21184
111 Cl    0.00693    0.15427   -0.10017
112 Cl    0.82732   -0.15109   -0.01479
113 Cl    0.47074    0.58470   -0.01874
114 Cl    0.64611   -0.30960   -0.18434
115 Cl    0.41814   -1.23589    0.13322
116 Cl   -0.58023    1.33425   -0.35381
117 Cl   -0.86861    0.48710    0.00950
118 Cl    1.10965    0.00583    0.27478
119 Cl    0.00685   -0.12533    0.07372
120 Cl   -0.24003   -1.46000   -0.80225
121 Cl    1.09116    1.05595   -0.58941
122 Cl   -0.56695    0.10379    0.36621
123 Cl   -0.42698    0.27831    0.38726
124 Cl   -0.19066    0.17439    0.06956
125 Cl    0.05090   -0.21278    0.67772
126 Cl   -1.03996    0.56899    0.73540
127 Cl    0.46068   -0.56716    0.03080

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.878603    0.008706    9.940505    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.190591    2.284021    9.956211    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276173   -0.002193    9.969852    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585456    2.265844    9.968008    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.898584    3.037312   12.101794    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.576363    0.746102   12.101840    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508835    3.010486   12.099113    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204566    0.753682   12.131877    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510567    1.512046   14.279392    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.816929    3.779559   14.268175    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891851    1.511431   14.253676    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205188    3.775051   14.273239    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894871    0.003882   16.413559    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.194287    2.264536   16.414226    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276377    0.000910   16.414785    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.588455    2.267071   16.419143    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.899880    3.034807   18.566192    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584234    0.747778   18.568264    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508183    3.018710   18.535111    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.213328    0.750443   18.550254    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.508048    1.498516   20.670387    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.833323    3.788791   20.681401    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.848199    1.512827   20.624311    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.180118    3.771819   20.692996    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.494127    4.540264   10.038239    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.879021    4.533676    9.954097    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.207877    5.282265   12.121460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.831143    5.297718   12.102551    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128419    6.042854   14.275305    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513852    6.044331   14.270971    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.511672    4.534583   16.411497    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891420    4.529811   16.401485    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.205840    5.276666   18.532208    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.819346    5.292484   18.561637    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.105630    6.061190   20.671936    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.518158    6.069345   20.688085    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.499568   -0.004256   10.070862    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.794185    2.275435    9.973403    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121923    3.024794   12.130305    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815962    0.766873   12.137206    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129388    1.508705   14.270143    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437802    3.778155   14.272435    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511072   -0.001206   16.409993    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821906    2.264955   16.404417    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.121949    3.023684   18.542310    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.817594    0.757800   18.553004    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.140199    1.480241   20.671963    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.442593    3.758794   20.632178    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.105448    4.543515    9.959525    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.431977    5.280196   12.126740    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746296    6.043556   14.266727    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126397    4.534427   16.412122    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436531    5.289002   18.549428    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.737386    6.047571   20.666840    ( 0.0000,  0.0000,  0.0000)
  54 Cu    10.789760    0.008911   10.137354    ( 0.0000,  0.0000,  0.0000)
  55 Cu    12.069936    2.273401   10.018257    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.112152    0.012713   10.020875    ( 0.0000,  0.0000,  0.0000)
  57 Cu     9.438463    2.272702    9.988327    ( 0.0000,  0.0000,  0.0000)
  58 Cu    10.736839    3.019610   12.123028    ( 0.0000,  0.0000,  0.0000)
  59 Cu     9.428237    0.770804   12.132679    ( 0.0000,  0.0000,  0.0000)
  60 Cu    13.368922    3.018318   12.132443    ( 0.0000,  0.0000,  0.0000)
  61 Cu    12.080734    0.762210   12.123097    ( 0.0000,  0.0000,  0.0000)
  62 Cu    13.359339    1.511360   14.275214    ( 0.0000,  0.0000,  0.0000)
  63 Cu    14.674243    3.779205   14.271495    ( 0.0000,  0.0000,  0.0000)
  64 Cu    10.749669    1.509591   14.268470    ( 0.0000,  0.0000,  0.0000)
  65 Cu    12.052303    3.776513   14.264823    ( 0.0000,  0.0000,  0.0000)
  66 Cu    10.744838    0.000375   16.412436    ( 0.0000,  0.0000,  0.0000)
  67 Cu    12.053173    2.267003   16.414939    ( 0.0000,  0.0000,  0.0000)
  68 Cu     8.124993   -0.000680   16.410880    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.435360    2.266797   16.405327    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.747054    3.025776   18.536392    ( 0.0000,  0.0000,  0.0000)
  71 Cu     9.425272    0.759826   18.531242    ( 0.0000,  0.0000,  0.0000)
  72 Cu    13.368988    3.025964   18.554117    ( 0.0000,  0.0000,  0.0000)
  73 Cu    12.064594    0.757567   18.538062    ( 0.0000,  0.0000,  0.0000)
  74 Cu    13.390872    1.496806   20.686546    ( 0.0000,  0.0000,  0.0000)
  75 Cu    14.675027    3.748224   20.719565    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.787756    1.513700   20.618183    ( 0.0000,  0.0000,  0.0000)
  77 Cu    12.052406    3.807893   20.653384    ( 0.0000,  0.0000,  0.0000)
  78 Cu    13.372228    4.527686   10.051122    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.739377    4.536685    9.974736    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.044619    5.291721   12.110329    ( 0.0000,  0.0000,  0.0000)
  81 Cu    14.668179    5.276871   12.128807    ( 0.0000,  0.0000,  0.0000)
  82 Cu    15.975699    6.044396   14.267606    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.362787    6.044593   14.269899    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.358299    4.532799   16.406218    ( 0.0000,  0.0000,  0.0000)
  85 Cu    10.743917    4.534654   16.410169    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.051057    5.286821   18.544927    ( 0.0000,  0.0000,  0.0000)
  87 Cu    14.664513    5.276071   18.537211    ( 0.0000,  0.0000,  0.0000)
  88 Cu    16.010076    6.035352   20.611938    ( 0.0000,  0.0000,  0.0000)
  89 Cu    13.397220    6.039483   20.619104    ( 0.0000,  0.0000,  0.0000)
  90 Cu    13.364438   -0.009630    9.970113    ( 0.0000,  0.0000,  0.0000)
  91 Cu    14.680531    2.241223   10.036326    ( 0.0000,  0.0000,  0.0000)
  92 Cu    15.986065    3.014104   12.128667    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.669287    0.763692   12.121233    ( 0.0000,  0.0000,  0.0000)
  94 Cu    15.982048    1.510480   14.275446    ( 0.0000,  0.0000,  0.0000)
  95 Cu    17.287802    3.775993   14.266545    ( 0.0000,  0.0000,  0.0000)
  96 Cu    13.359644   -0.001170   16.403013    ( 0.0000,  0.0000,  0.0000)
  97 Cu    14.669670    2.266201   16.409513    ( 0.0000,  0.0000,  0.0000)
  98 Cu    15.969752    3.011422   18.561269    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.658279    0.768733   18.541323    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.975445    1.478083   20.712769    ( 0.0000,  0.0000,  0.0000)
 101 Cu    17.322450    3.715231   20.616877    ( 0.0000,  0.0000,  0.0000)
 102 Cu    15.985402    4.497852    9.998791    ( 0.0000,  0.0000,  0.0000)
 103 Cu    17.283698    5.286605   12.120987    ( 0.0000,  0.0000,  0.0000)
 104 Cu    18.597176    6.043511   14.261394    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.982037    4.532951   16.415283    ( 0.0000,  0.0000,  0.0000)
 106 Cu    17.289755    5.285375   18.520754    ( 0.0000,  0.0000,  0.0000)
 107 Cu    18.561500    6.024728   20.587096    ( 0.0000,  0.0000,  0.0000)
 108 Cl     3.852439    1.357566   22.587525    ( 0.0000,  0.0000,  0.0000)
 109 Cl     6.884021    2.032342   22.521403    ( 0.0000,  0.0000,  0.0000)
 110 Cl     5.508698    4.660063   22.502306    ( 0.0000,  0.0000,  0.0000)
 111 Cl     8.217172   -0.969347   22.534247    ( 0.0000,  0.0000,  0.0000)
 112 Cl    11.185662   -0.001866   22.564184    ( 0.0000,  0.0000,  0.0000)
 113 Cl     9.755358    2.379002   22.537045    ( 0.0000,  0.0000,  0.0000)
 114 Cl    13.147151    2.791961   22.529060    ( 0.0000,  0.0000,  0.0000)
 115 Cl    16.524915    4.262242   22.589800    ( 0.0000,  0.0000,  0.0000)
 116 Cl    15.260132    0.120466   22.578647    ( 0.0000,  0.0000,  0.0000)
 117 Cl     9.111473    5.263511   22.513246    ( 0.0000,  0.0000,  0.0000)
 118 Cl    15.195412    2.794665    7.926203    ( 0.0000,  0.0000,  0.0000)
 119 Cl    12.123751    3.689366    7.875299    ( 0.0000,  0.0000,  0.0000)
 120 Cl    13.559298    5.644824    7.670297    ( 0.0000,  0.0000,  0.0000)
 121 Cl    10.975152    0.579282    7.756986    ( 0.0000,  0.0000,  0.0000)
 122 Cl     7.793506    1.468891    8.018890    ( 0.0000,  0.0000,  0.0000)
 123 Cl     9.204457    3.745326    8.033417    ( 0.0000,  0.0000,  0.0000)
 124 Cl     6.011401    4.404586    7.904274    ( 0.0000,  0.0000,  0.0000)
 125 Cl     2.641622    6.022053    8.062067    ( 0.0000,  0.0000,  0.0000)
 126 Cl     3.304277    1.413631    8.056845    ( 0.0000,  0.0000,  0.0000)
 127 Cl     9.875470    6.336008    7.851932    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.702014    0.000000    0.000000    90     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:  15.702014   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:55:53 -8918.139504  -1.71
iter:   2 12:02:21 -8952.640260  -1.51  -1.84
iter:   3 12:08:51 -8911.122197  -1.96  -1.55
iter:   4 12:15:21 -8907.552133  -2.68  -2.15
iter:   5 12:21:51 -8907.308947  -3.24  -2.51
iter:   6 12:28:22 -8907.097441c -3.90  -2.57
iter:   7 12:34:50 -8907.013775c -3.82  -2.74
iter:   8 12:41:20 -8906.957299c -4.10  -2.89
iter:   9 12:47:49 -8906.956397c -5.20  -3.01
iter:  10 12:54:19 -8906.961697c -4.58  -3.09
iter:  11 13:00:47 -8906.948378c -4.72  -3.21
iter:  12 13:07:16 -8906.947742c -5.30  -3.25
iter:  13 13:13:45 -8906.945819c -5.25  -3.50
iter:  14 13:20:17 -8906.943323c -5.69  -3.67
iter:  15 13:26:47 -8906.943645c -6.39  -3.81
iter:  16 13:33:18 -8906.943263c -6.05  -3.91
iter:  17 13:39:47 -8906.945958c -6.24  -4.01c
iter:  18 13:46:19 -8906.943837c -6.99  -4.05c
iter:  19 13:52:51 -8906.945100c -6.75  -4.14c
iter:  20 13:59:25 -8906.944413c -7.12  -4.24c
iter:  21 14:05:58 -8906.944280c -7.54c -4.44c

Converged after 21 iterations.

Dipole moment: (19.409296, -0.124063, -0.386103) |e|*Ang

Energy contributions relative to reference atoms: (reference = -5113415.786755)

Kinetic:       +1007.053800
Potential:     -1060.542390
External:        +0.000000
XC:            -8851.606174
Entropy (-ST):   -1.190974
Local:           -1.254029
--------------------------
Free energy:   -8907.539767
Extrapolated:  -8906.944280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   662      0.44799    1.02465
  0   663      0.46569    0.93624
  0   664      0.47416    0.89422
  0   665      0.55152    0.54340

  1   662      0.28853    1.67613
  1   663      0.31367    1.60199
  1   664      0.38227    1.33925
  1   665      0.46342    0.94753


Fermi level: 0.45292

No gap

Forces in eV/Ang:
  0 Cu   -0.06004   -0.15622    0.04108
  1 Cu    0.19770    0.19473    0.29298
  2 Cu    0.02915   -0.00037    0.00289
  3 Cu   -0.07649    0.00295   -0.14777
  4 Cu   -0.01887    0.03187   -0.09267
  5 Cu   -0.01906   -0.00962   -0.09164
  6 Cu   -0.01498   -0.03723   -0.03903
  7 Cu   -0.01628    0.00211   -0.06209
  8 Cu   -0.01541    0.00944   -0.00369
  9 Cu   -0.01634    0.01409   -0.05018
 10 Cu   -0.01337    0.00818   -0.06721
 11 Cu    0.00888   -0.01331   -0.04773
 12 Cu   -0.00820    0.01218   -0.00183
 13 Cu   -0.01259   -0.00154   -0.01297
 14 Cu    0.00012   -0.00161   -0.02034
 15 Cu    0.00561   -0.00433    0.00931
 16 Cu    0.05327   -0.00677   -0.08942
 17 Cu   -0.05412    0.00061   -0.00217
 18 Cu    0.01031   -0.01163    0.04301
 19 Cu    0.01578    0.00853   -0.00157
 20 Cu   -0.12427    0.00920    0.14656
 21 Cu    0.03282   -0.11888    0.10430
 22 Cu    0.03782   -0.04017   -0.15559
 23 Cu    0.02610   -0.00548    0.09149
 24 Cu   -0.04567    0.03628    0.11764
 25 Cu   -0.01499   -0.10169    0.05108
 26 Cu   -0.02807    0.01013    0.00405
 27 Cu    0.04045    0.04294   -0.06793
 28 Cu   -0.00579   -0.00116   -0.01278
 29 Cu    0.01187   -0.00021   -0.04162
 30 Cu    0.00838    0.00056   -0.01939
 31 Cu    0.01570   -0.00761   -0.06665
 32 Cu   -0.01117    0.00439    0.02745
 33 Cu   -0.00159   -0.00097    0.00827
 34 Cu   -0.09712    0.09229   -0.19661
 35 Cu   -0.02727    0.05505   -0.09916
 36 Cu   -0.03475   -0.00776   -0.12002
 37 Cu   -0.17357    0.07201    0.13035
 38 Cu   -0.03532    0.02839   -0.03826
 39 Cu   -0.03775    0.01650    0.01133
 40 Cu    0.00294    0.00435   -0.00209
 41 Cu   -0.00282   -0.00224   -0.01580
 42 Cu   -0.00028    0.00103   -0.01088
 43 Cu   -0.00530    0.00194   -0.02983
 44 Cu   -0.03163    0.01117    0.01443
 45 Cu   -0.01853    0.00090    0.01032
 46 Cu    0.14003   -0.00059    0.00200
 47 Cu    0.02824    0.07284    0.14069
 48 Cu   -0.17750    0.09339    0.10859
 49 Cu   -0.01090   -0.01612   -0.03131
 50 Cu    0.00060   -0.00580   -0.02732
 51 Cu   -0.00744    0.00711   -0.00940
 52 Cu   -0.00358    0.00107    0.03110
 53 Cu   -0.05369   -0.06277    0.11315
 54 Cu   -0.01981    0.05627   -0.18585
 55 Cu    0.03278    0.01495   -0.01706
 56 Cu    0.09069   -0.01982    0.01226
 57 Cu    0.05095   -0.07416    0.01539
 58 Cu   -0.00869   -0.00004   -0.03123
 59 Cu   -0.00892    0.02227    0.02388
 60 Cu    0.01199   -0.00187    0.05758
 61 Cu    0.07956    0.01900    0.05231
 62 Cu    0.01271    0.00483    0.01354
 63 Cu    0.01133   -0.00938   -0.00205
 64 Cu    0.01457   -0.00432   -0.02537
 65 Cu   -0.00215    0.00580   -0.04163
 66 Cu   -0.00414   -0.00567   -0.02090
 67 Cu    0.00240    0.01775   -0.02804
 68 Cu   -0.01026   -0.00400   -0.03123
 69 Cu    0.00026    0.00813   -0.04943
 70 Cu    0.01404   -0.00087    0.00767
 71 Cu    0.03751    0.00385   -0.00474
 72 Cu   -0.00784    0.01559    0.06244
 73 Cu    0.00410   -0.00849    0.00968
 74 Cu   -0.03713   -0.20427   -0.17222
 75 Cu    0.10469    0.01837    0.21678
 76 Cu   -0.01187    0.00343    0.20878
 77 Cu    0.07930   -0.02080    0.20519
 78 Cu    0.01222    0.11946   -0.01760
 79 Cu    0.07515    0.03431   -0.01689
 80 Cu   -0.04325    0.02124   -0.02478
 81 Cu    0.02320   -0.02010    0.06069
 82 Cu   -0.00030   -0.00204   -0.02768
 83 Cu   -0.00956   -0.00298   -0.02905
 84 Cu   -0.00884   -0.00641   -0.03022
 85 Cu   -0.00586    0.00645   -0.03265
 86 Cu   -0.01070    0.01182    0.01275
 87 Cu    0.01596   -0.02378    0.04297
 88 Cu   -0.00511   -0.12692    0.07479
 89 Cu    0.09447   -0.00872    0.13540
 90 Cu   -0.22684    0.11057    0.21030
 91 Cu   -0.04604   -0.03649    0.08115
 92 Cu    0.07581   -0.02819    0.00317
 93 Cu    0.02977   -0.04112    0.00920
 94 Cu    0.00589   -0.01021   -0.00417
 95 Cu    0.00922   -0.00377   -0.02087
 96 Cu    0.01099   -0.00202   -0.06091
 97 Cu   -0.00054    0.01677   -0.01619
 98 Cu   -0.01975   -0.05363    0.03276
 99 Cu    0.00941   -0.02286   -0.01684
100 Cu    0.02101    0.00560    0.08383
101 Cu   -0.01756    0.06417   -0.16864
102 Cu   -0.06252   -0.05352   -0.02477
103 Cu   -0.00619   -0.01520   -0.05284
104 Cu    0.00470    0.00035   -0.05221
105 Cu   -0.01360   -0.01964   -0.04499
106 Cu    0.01518    0.00807    0.02407
107 Cu   -0.00929   -0.14231   -0.01285
108 Cl   -0.73637    0.29954    0.14315
109 Cl   -0.41354   -0.39292   -0.06837
110 Cl   -0.10892    0.16566   -0.02513
111 Cl    0.02789   -0.11309   -0.08878
112 Cl    0.64148   -0.26465   -0.14005
113 Cl    0.37053    0.46955   -0.14727
114 Cl    0.39026    0.19490   -0.02592
115 Cl    0.26517   -0.96007    0.13313
116 Cl   -0.19659    0.74252   -0.09695
117 Cl   -0.44752    0.33412    0.10160
118 Cl    0.90162    0.01550    0.29239
119 Cl    0.20939   -0.29333    0.00296
120 Cl   -0.14996   -0.59474   -0.43451
121 Cl    0.65381    0.57159   -0.22508
122 Cl   -0.16273   -0.11777    0.15528
123 Cl   -0.32111   -0.03537    0.11778
124 Cl   -0.23629    0.21218    0.00117
125 Cl    0.15211   -0.18916    0.11958
126 Cl   -0.61717    0.17111    0.03717
127 Cl    0.02177   -0.04773   -0.02784

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.870698    0.009284    9.909983    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.190124    2.297170    9.940089    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.277853   -0.003208    9.954950    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584031    2.265303    9.946347    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.900471    3.045076   12.084251    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.571854    0.741388   12.084722    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.507008    3.003991   12.080687    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.201173    0.755366   12.132554    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509864    1.512789   14.282431    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815056    3.780971   14.264885    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890564    1.511789   14.243052    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206528    3.773472   14.272152    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894973    0.006086   16.415114    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.189993    2.263853   16.415658    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276416    0.001644   16.416233    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.590344    2.267211   16.423705    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.904016    3.040328   18.566519    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580917    0.743720   18.573593    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507167    3.017730   18.528659    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.218171    0.748245   18.548844    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.496367    1.498454   20.685866    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.833195    3.788634   20.697323    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.840285    1.510050   20.607505    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.178921    3.771052   20.709438    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.483662    4.545004   10.063535    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.872499    4.531151    9.932435    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209331    5.279747   12.114967    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.837468    5.303141   12.085225    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128293    6.042222   14.276380    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515362    6.044461   14.269180    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.512426    4.535708   16.411528    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890406    4.528239   16.396137    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.211576    5.270931   18.521090    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.819001    5.295010   18.564448    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.096668    6.071007   20.671919    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.513000    6.079884   20.696154    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.496120   -0.009528   10.057817    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.776974    2.280675    9.961762    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.117835    3.027063   12.127372    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816088    0.774809   12.143370    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129933    1.507473   14.268830    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438277    3.778593   14.271932    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511489   -0.001612   16.409384    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.823201    2.264227   16.400946    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.117373    3.023086   18.535412    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.817810    0.759374   18.549611    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.158553    1.463192   20.666199    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.448246    3.757858   20.635761    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.090522    4.552642    9.941369    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.429386    5.272016   12.126166    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746879    6.043174   14.263380    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125674    4.535473   16.412358    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436038    5.290108   18.547366    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.739010    6.040448   20.680275    ( 0.0000,  0.0000,  0.0000)
  54 Cu    10.805762    0.018277   10.163462    ( 0.0000,  0.0000,  0.0000)
  55 Cu    12.078571    2.275895   10.025047    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.109617    0.017201   10.025397    ( 0.0000,  0.0000,  0.0000)
  57 Cu     9.441649    2.270626    9.982100    ( 0.0000,  0.0000,  0.0000)
  58 Cu    10.732669    3.018860   12.117466    ( 0.0000,  0.0000,  0.0000)
  59 Cu     9.422157    0.779687   12.135374    ( 0.0000,  0.0000,  0.0000)
  60 Cu    13.371948    3.016402   12.134594    ( 0.0000,  0.0000,  0.0000)
  61 Cu    12.098225    0.766629   12.122379    ( 0.0000,  0.0000,  0.0000)
  62 Cu    13.358111    1.511563   14.276463    ( 0.0000,  0.0000,  0.0000)
  63 Cu    14.676040    3.779888   14.270793    ( 0.0000,  0.0000,  0.0000)
  64 Cu    10.752069    1.508676   14.266028    ( 0.0000,  0.0000,  0.0000)
  65 Cu    12.051570    3.776303   14.260195    ( 0.0000,  0.0000,  0.0000)
  66 Cu    10.744926    0.000550   16.412676    ( 0.0000,  0.0000,  0.0000)
  67 Cu    12.053045    2.267867   16.416537    ( 0.0000,  0.0000,  0.0000)
  68 Cu     8.123376   -0.000994   16.410332    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.435210    2.267348   16.401558    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.748378    3.028192   18.522419    ( 0.0000,  0.0000,  0.0000)
  71 Cu     9.418479    0.764308   18.518141    ( 0.0000,  0.0000,  0.0000)
  72 Cu    13.372877    3.027610   18.555424    ( 0.0000,  0.0000,  0.0000)
  73 Cu    12.072862    0.759807   18.523284    ( 0.0000,  0.0000,  0.0000)
  74 Cu    13.404309    1.486992   20.694313    ( 0.0000,  0.0000,  0.0000)
  75 Cu    14.679693    3.739009   20.749885    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.791278    1.518618   20.632177    ( 0.0000,  0.0000,  0.0000)
  77 Cu    12.062790    3.817738   20.669645    ( 0.0000,  0.0000,  0.0000)
  78 Cu    13.376953    4.530438   10.071404    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.739333    4.541587    9.961793    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.038893    5.293526   12.099203    ( 0.0000,  0.0000,  0.0000)
  81 Cu    14.668049    5.268446   12.133065    ( 0.0000,  0.0000,  0.0000)
  82 Cu    15.973870    6.044660   14.264405    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.362764    6.044795   14.267679    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.356593    4.532677   16.403147    ( 0.0000,  0.0000,  0.0000)
  85 Cu    10.743593    4.535473   16.409222    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.048423    5.287413   18.537303    ( 0.0000,  0.0000,  0.0000)
  87 Cu    14.663365    5.266877   18.526179    ( 0.0000,  0.0000,  0.0000)
  88 Cu    16.004083    6.030595   20.627337    ( 0.0000,  0.0000,  0.0000)
  89 Cu    13.404065    6.035646   20.628870    ( 0.0000,  0.0000,  0.0000)
  90 Cu    13.358318   -0.010527    9.960716    ( 0.0000,  0.0000,  0.0000)
  91 Cu    14.683677    2.228991   10.052654    ( 0.0000,  0.0000,  0.0000)
  92 Cu    15.991944    3.009957   12.126684    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.669175    0.765329   12.115816    ( 0.0000,  0.0000,  0.0000)
  94 Cu    15.983415    1.509878   14.276773    ( 0.0000,  0.0000,  0.0000)
  95 Cu    17.288090    3.775171   14.263583    ( 0.0000,  0.0000,  0.0000)
  96 Cu    13.358913   -0.001751   16.398155    ( 0.0000,  0.0000,  0.0000)
  97 Cu    14.669493    2.266614   16.408749    ( 0.0000,  0.0000,  0.0000)
  98 Cu    15.965074    3.005508   18.564983    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.654502    0.778504   18.532656    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.968039    1.453562   20.738864    ( 0.0000,  0.0000,  0.0000)
 101 Cu    17.332445    3.691911   20.591144    ( 0.0000,  0.0000,  0.0000)
 102 Cu    15.986551    4.480007    9.995286    ( 0.0000,  0.0000,  0.0000)
 103 Cu    17.282110    5.285663   12.113280    ( 0.0000,  0.0000,  0.0000)
 104 Cu    18.597729    6.043373   14.254604    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.983383    4.532811   16.417027    ( 0.0000,  0.0000,  0.0000)
 106 Cu    17.288171    5.278375   18.492264    ( 0.0000,  0.0000,  0.0000)
 107 Cu    18.575441    6.031842   20.609521    ( 0.0000,  0.0000,  0.0000)
 108 Cl     3.726916    1.367309   22.606400    ( 0.0000,  0.0000,  0.0000)
 109 Cl     6.859799    1.933253   22.519591    ( 0.0000,  0.0000,  0.0000)
 110 Cl     5.518328    4.698354   22.480486    ( 0.0000,  0.0000,  0.0000)
 111 Cl     8.215611   -0.942863   22.536227    ( 0.0000,  0.0000,  0.0000)
 112 Cl    11.284646   -0.010839   22.578140    ( 0.0000,  0.0000,  0.0000)
 113 Cl     9.801370    2.456785   22.546394    ( 0.0000,  0.0000,  0.0000)
 114 Cl    13.235413    2.741469   22.513315    ( 0.0000,  0.0000,  0.0000)
 115 Cl    16.585598    4.091843   22.613112    ( 0.0000,  0.0000,  0.0000)
 116 Cl    15.185371    0.297275   22.546544    ( 0.0000,  0.0000,  0.0000)
 117 Cl     8.994571    5.330201   22.522790    ( 0.0000,  0.0000,  0.0000)
 118 Cl    15.341430    2.793392    7.961949    ( 0.0000,  0.0000,  0.0000)
 119 Cl    12.112472    3.681201    7.877290    ( 0.0000,  0.0000,  0.0000)
 120 Cl    13.632799    5.544120    7.577837    ( 0.0000,  0.0000,  0.0000)
 121 Cl    11.020043    0.616882    7.688092    ( 0.0000,  0.0000,  0.0000)
 122 Cl     7.714586    1.491914    8.068428    ( 0.0000,  0.0000,  0.0000)
 123 Cl     9.154615    3.784670    8.085799    ( 0.0000,  0.0000,  0.0000)
 124 Cl     5.987234    4.426289    7.917516    ( 0.0000,  0.0000,  0.0000)
 125 Cl     2.647524    5.994806    8.156953    ( 0.0000,  0.0000,  0.0000)
 126 Cl     3.154278    1.499983    8.157062    ( 0.0000,  0.0000,  0.0000)
 127 Cl     9.951636    6.247598    7.846256    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.702014    0.000000    0.000000    90     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:  15.702014   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:16:23 -8917.598319  -1.72
iter:   2 14:22:51 -8946.186316  -1.59  -1.89
iter:   3 14:29:19 -8910.349515  -2.17  -1.59
iter:   4 14:35:47 -8908.348572  -2.84  -2.22
iter:   5 14:42:15 -8908.139693  -3.09  -2.48
iter:   6 14:48:43 -8907.800115c -3.84  -2.52
iter:   7 14:55:12 -8907.734475c -3.92  -2.73
iter:   8 15:01:40 -8907.630375c -3.90  -2.83
iter:   9 15:08:07 -8907.621320c -4.71  -3.07
iter:  10 15:14:35 -8907.620759c -4.58  -3.15
iter:  11 15:21:03 -8907.626207c -4.80  -3.32
iter:  12 15:27:30 -8907.617456c -5.46  -3.44
iter:  13 15:33:58 -8907.621605c -5.64  -3.59
iter:  14 15:40:28 -8907.618689c -5.73  -3.62
iter:  15 15:47:00 -8907.615356c -5.78  -3.78
iter:  16 15:53:31 -8907.615961c -6.74  -4.04c
iter:  17 16:00:02 -8907.615950c -6.27  -4.12c
iter:  18 16:06:33 -8907.616183c -6.90  -4.27c
iter:  19 16:13:04 -8907.615873c -7.03  -4.37c
iter:  20 16:19:35 -8907.616401c -7.07  -4.43c
iter:  21 16:26:06 -8907.616288c -7.75c -4.54c

Converged after 21 iterations.

Dipole moment: (10.502524, -5.199398, -0.488002) |e|*Ang

Energy contributions relative to reference atoms: (reference = -5113415.786755)

Kinetic:       +1011.807162
Potential:     -1064.936521
External:        +0.000000
XC:            -8852.640532
Entropy (-ST):   -1.158248
Local:           -1.267273
--------------------------
Free energy:   -8908.195413
Extrapolated:  -8907.616288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   662      0.46275    1.02116
  0   663      0.48034    0.93331
  0   664      0.49117    0.87966
  0   665      0.56871    0.53112

  1   662      0.28898    1.71140
  1   663      0.33209    1.58791
  1   664      0.41534    1.25264
  1   665      0.47899    0.94006


Fermi level: 0.46699

No gap

Forces in eV/Ang:
  0 Cu   -0.04191   -0.36548    0.33273
  1 Cu    0.45433    0.27487    0.68412
  2 Cu    0.05381    0.01524    0.12640
  3 Cu   -0.20848    0.04413   -0.04066
  4 Cu   -0.04966    0.00635   -0.04675
  5 Cu   -0.00764    0.01432   -0.05124
  6 Cu   -0.01516   -0.02635    0.06846
  7 Cu    0.00767   -0.01502   -0.12906
  8 Cu   -0.02356    0.01309   -0.02625
  9 Cu   -0.01560    0.01425   -0.06756
 10 Cu   -0.01693    0.01306   -0.04780
 11 Cu    0.00699   -0.01208   -0.07802
 12 Cu   -0.01506    0.00656   -0.01642
 13 Cu    0.00872    0.00074   -0.03793
 14 Cu   -0.00024   -0.00732   -0.04966
 15 Cu   -0.00523   -0.00946   -0.01621
 16 Cu    0.08074   -0.05361   -0.16525
 17 Cu   -0.07757    0.02711   -0.03346
 18 Cu    0.02717   -0.01911    0.12431
 19 Cu   -0.00401    0.03244    0.00985
 20 Cu   -0.14130    0.00183    0.05444
 21 Cu    0.08779   -0.19909    0.01785
 22 Cu    0.10393   -0.05102   -0.20877
 23 Cu    0.01698   -0.01310    0.02300
 24 Cu   -0.00660    0.03589    0.00175
 25 Cu    0.03264   -0.27232    0.36627
 26 Cu   -0.06763    0.04138    0.06812
 27 Cu    0.03402    0.04393    0.00192
 28 Cu   -0.00980    0.00207   -0.03011
 29 Cu    0.00967   -0.00141   -0.06322
 30 Cu    0.01241   -0.00842   -0.04216
 31 Cu    0.04053   -0.00459   -0.09726
 32 Cu   -0.06858    0.05228    0.13728
 33 Cu    0.00187   -0.02031    0.00363
 34 Cu   -0.14997    0.12985   -0.50683
 35 Cu   -0.00016    0.07468   -0.30418
 36 Cu   -0.05295    0.02979   -0.02527
 37 Cu   -0.25608    0.14315    0.44194
 38 Cu   -0.03673    0.03504   -0.05013
 39 Cu   -0.07557   -0.03428   -0.03402
 40 Cu    0.00188    0.01914    0.01184
 41 Cu   -0.00989   -0.00886   -0.02365
 42 Cu   -0.00349    0.00543   -0.01956
 43 Cu   -0.01952    0.00880   -0.03491
 44 Cu   -0.02162    0.03240    0.08684
 45 Cu   -0.04020   -0.01210    0.05462
 46 Cu    0.08100    0.12342    0.02785
 47 Cu   -0.00635    0.13655    0.10381
 48 Cu   -0.29526    0.15301    0.44537
 49 Cu    0.00038    0.03987   -0.06720
 50 Cu   -0.00323   -0.00802   -0.02337
 51 Cu   -0.00886    0.00579   -0.02176
 52 Cu   -0.00058   -0.00664    0.07931
 53 Cu   -0.13559   -0.04340    0.04230
 54 Cu   -0.16218    0.00395   -0.51129
 55 Cu   -0.00354    0.00577   -0.09852
 56 Cu    0.17858   -0.06286    0.01193
 57 Cu    0.07339   -0.12009    0.06461
 58 Cu    0.01365    0.00483   -0.02239
 59 Cu    0.02528   -0.02113    0.02142
 60 Cu    0.00191    0.01087    0.08866
 61 Cu    0.02471    0.00616    0.10722
 62 Cu    0.03482    0.00808    0.01852
 63 Cu    0.00903   -0.02527    0.00636
 64 Cu    0.01029   -0.00020   -0.02764
 65 Cu    0.00176    0.01082   -0.04147
 66 Cu   -0.00996   -0.01199   -0.04659
 67 Cu    0.00713    0.02792   -0.07240
 68 Cu   -0.00826   -0.00531   -0.06028
 69 Cu    0.00050    0.01157   -0.07047
 70 Cu    0.01582   -0.01763    0.13068
 71 Cu    0.12140   -0.03030    0.09023
 72 Cu   -0.04865    0.02104    0.11111
 73 Cu   -0.05927   -0.03305    0.14835
 74 Cu   -0.19289   -0.35397   -0.51787
 75 Cu    0.17715    0.09703    0.15475
 76 Cu    0.01149   -0.03260    0.16077
 77 Cu    0.05640   -0.10096    0.19188
 78 Cu    0.00971    0.18572   -0.18213
 79 Cu    0.14339    0.01966    0.06444
 80 Cu   -0.04462    0.02931    0.03486
 81 Cu    0.04746    0.02499    0.07449
 82 Cu    0.01550   -0.00614   -0.02618
 83 Cu   -0.01795   -0.00689   -0.03407
 84 Cu   -0.00520   -0.01123   -0.03792
 85 Cu   -0.00966    0.00796   -0.06002
 86 Cu    0.00238    0.01262    0.09112
 87 Cu    0.02989    0.03010    0.17392
 88 Cu    0.09028   -0.21343   -0.16527
 89 Cu    0.14260   -0.00244    0.05032
 90 Cu   -0.44073    0.26890    0.52818
 91 Cu   -0.09413    0.03112   -0.00510
 92 Cu    0.10044   -0.02493    0.01685
 93 Cu    0.06122   -0.09158    0.06187
 94 Cu   -0.00056   -0.01367   -0.01587
 95 Cu    0.01424   -0.00036   -0.01778
 96 Cu    0.02711    0.00253   -0.08834
 97 Cu    0.00046    0.03019   -0.02741
 98 Cu   -0.00571   -0.05621    0.03210
 99 Cu    0.04233   -0.12126    0.04119
100 Cu    0.23859    0.33790   -0.25920
101 Cu   -0.11707    0.29796   -0.10116
102 Cu   -0.12920    0.03778   -0.01673
103 Cu   -0.00285   -0.02273   -0.04152
104 Cu    0.00431    0.00186   -0.04761
105 Cu   -0.04010   -0.04044   -0.11141
106 Cu    0.04187    0.07164    0.27090
107 Cu   -0.12660   -0.34209   -0.21693
108 Cl   -0.55388    0.45006    0.20536
109 Cl   -0.38933   -0.05246   -0.05648
110 Cl   -0.27089    0.02134    0.23354
111 Cl    0.09659   -0.35447   -0.04428
112 Cl    0.43275   -0.29229   -0.11712
113 Cl    0.29911    0.27542   -0.19147
114 Cl   -0.00483    0.85184    0.24658
115 Cl    0.13396   -0.68132    0.10257
116 Cl    0.11188   -0.06342    0.32734
117 Cl   -0.03463    0.08756    0.32936
118 Cl    0.69729    0.00129    0.33540
119 Cl    0.31642   -0.51515    0.01533
120 Cl   -0.09411    0.06297   -0.13411
121 Cl    0.37933    0.22826    0.04700
122 Cl    0.18793   -0.27592   -0.19963
123 Cl   -0.18275   -0.44931   -0.24184
124 Cl   -0.29123    0.25587   -0.06311
125 Cl    0.27173   -0.11686   -0.66582
126 Cl   -0.42254   -0.03616   -0.80132
127 Cl   -0.11431    0.39248   -0.10833

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.861907   -0.028039    9.927151    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.236587    2.332757   10.001307    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.284163   -0.002223    9.959414    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.561663    2.269616    9.930233    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.896406    3.050127   12.069591    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.568478    0.740201   12.069780    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.504452    2.997641   12.077491    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.200522    0.754466   12.119310    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507051    1.514544   14.281490    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.812413    3.783211   14.256124    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.888073    1.513331   14.232197    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207996    3.771357   14.263594    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893517    0.008004   16.414227    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.188505    2.263531   16.412496    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276391    0.001275   16.411879    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.590846    2.266340   16.424512    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.914668    3.037982   18.550355    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.571251    0.744279   18.573567    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509388    3.015128   18.537858    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.220587    0.750355   18.549246    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.476035    1.497963   20.698221    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.842992    3.768405   20.706666    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.845027    1.503578   20.574994    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.178949    3.769046   20.720116    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.477269    4.551329   10.077150    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.872077    4.501692    9.957954    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203237    5.282572   12.118426    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.844545    5.310716   12.075773    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127216    6.042092   14.273921    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517201    6.044395   14.261712    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.514120    4.535454   16.407134    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894050    4.526886   16.382997    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.207281    5.273116   18.529326    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.819049    5.294284   18.566758    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.075716    6.089992   20.618619    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510909    6.093906   20.668623    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.488410   -0.009113   10.052036    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.741060    2.298442   10.000735    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.111800    3.031899   12.120608    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.808088    0.775481   12.142826    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130432    1.508777   14.269379    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437524    3.777905   14.269257    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511340   -0.001285   16.406970    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821908    2.264744   16.395327    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.112719    3.026296   18.540894    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.813636    0.758963   18.553927    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.176096    1.466578   20.666076    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.450530    3.770764   20.645816    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.051645    4.573394    9.977108    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.427966    5.271984   12.118521    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746868    6.042135   14.259121    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124352    4.536658   16.410220    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.435771    5.289969   18.554670    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.725260    6.032823   20.690215    ( 0.0000,  0.0000,  0.0000)
  54 Cu    10.797740    0.023387   10.124757    ( 0.0000,  0.0000,  0.0000)
  55 Cu    12.082988    2.277617   10.018905    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.126548    0.013408   10.029249    ( 0.0000,  0.0000,  0.0000)
  57 Cu     9.450867    2.257375    9.984960    ( 0.0000,  0.0000,  0.0000)
  58 Cu    10.731719    3.018896   12.111971    ( 0.0000,  0.0000,  0.0000)
  59 Cu     9.421506    0.782401   12.138906    ( 0.0000,  0.0000,  0.0000)
  60 Cu    13.373902    3.016505   12.144685    ( 0.0000,  0.0000,  0.0000)
  61 Cu    12.110331    0.769638   12.132771    ( 0.0000,  0.0000,  0.0000)
  62 Cu    13.361006    1.512523   14.279119    ( 0.0000,  0.0000,  0.0000)
  63 Cu    14.677993    3.777652   14.271120    ( 0.0000,  0.0000,  0.0000)
  64 Cu    10.754491    1.508168   14.261851    ( 0.0000,  0.0000,  0.0000)
  65 Cu    12.051336    3.777276   14.253358    ( 0.0000,  0.0000,  0.0000)
  66 Cu    10.743942   -0.000585   16.407963    ( 0.0000,  0.0000,  0.0000)
  67 Cu    12.053737    2.271223   16.409910    ( 0.0000,  0.0000,  0.0000)
  68 Cu     8.121629   -0.001714   16.403761    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.435153    2.268840   16.392142    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.750758    3.027675   18.528911    ( 0.0000,  0.0000,  0.0000)
  71 Cu     9.427421    0.763451   18.520524    ( 0.0000,  0.0000,  0.0000)
  72 Cu    13.369979    3.030799   18.567847    ( 0.0000,  0.0000,  0.0000)
  73 Cu    12.071083    0.757515   18.531334    ( 0.0000,  0.0000,  0.0000)
  74 Cu    13.391941    1.444819   20.644255    ( 0.0000,  0.0000,  0.0000)
  75 Cu    14.700557    3.743339   20.782095    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.796123    1.517793   20.652561    ( 0.0000,  0.0000,  0.0000)
  77 Cu    12.073503    3.813307   20.695931    ( 0.0000,  0.0000,  0.0000)
  78 Cu    13.381076    4.551138   10.064586    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.753617    4.546151    9.961425    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.031137    5.297578   12.096428    ( 0.0000,  0.0000,  0.0000)
  81 Cu    14.672814    5.266529   12.142621    ( 0.0000,  0.0000,  0.0000)
  82 Cu    15.974465    6.044163   14.260005    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.360896    6.044194   14.263013    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.355082    4.531453   16.397485    ( 0.0000,  0.0000,  0.0000)
  85 Cu    10.742401    4.536787   16.402455    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.047350    5.288931   18.543044    ( 0.0000,  0.0000,  0.0000)
  87 Cu    14.665628    5.265144   18.538562    ( 0.0000,  0.0000,  0.0000)
  88 Cu    16.012137    6.005783   20.614199    ( 0.0000,  0.0000,  0.0000)
  89 Cu    13.423791    6.033336   20.635657    ( 0.0000,  0.0000,  0.0000)
  90 Cu    13.309737    0.016583   10.009501    ( 0.0000,  0.0000,  0.0000)
  91 Cu    14.675894    2.225251   10.061326    ( 0.0000,  0.0000,  0.0000)
  92 Cu    16.005484    3.005038   12.127233    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.675425    0.756967   12.119108    ( 0.0000,  0.0000,  0.0000)
  94 Cu    15.984135    1.508148   14.275916    ( 0.0000,  0.0000,  0.0000)
  95 Cu    17.289704    3.774679   14.260076    ( 0.0000,  0.0000,  0.0000)
  96 Cu    13.361301   -0.001803   16.386245    ( 0.0000,  0.0000,  0.0000)
  97 Cu    14.669432    2.269948   16.405427    ( 0.0000,  0.0000,  0.0000)
  98 Cu    15.961844    2.996376   18.570655    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.656539    0.771090   18.532504    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.989319    1.475687   20.725593    ( 0.0000,  0.0000,  0.0000)
 101 Cu    17.326736    3.708869   20.565336    ( 0.0000,  0.0000,  0.0000)
 102 Cu    15.973948    4.473871    9.991578    ( 0.0000,  0.0000,  0.0000)
 103 Cu    17.280841    5.282775   12.104685    ( 0.0000,  0.0000,  0.0000)
 104 Cu    18.598472    6.043472   14.245949    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.980008    4.528547   16.406413    ( 0.0000,  0.0000,  0.0000)
 106 Cu    17.291936    5.282486   18.505833    ( 0.0000,  0.0000,  0.0000)
 107 Cu    18.567726    5.999024   20.594441    ( 0.0000,  0.0000,  0.0000)
 108 Cl     3.598064    1.418270   22.640406    ( 0.0000,  0.0000,  0.0000)
 109 Cl     6.811497    1.869825   22.513219    ( 0.0000,  0.0000,  0.0000)
 110 Cl     5.494603    4.724758   22.494136    ( 0.0000,  0.0000,  0.0000)
 111 Cl     8.224136   -0.963520   22.536586    ( 0.0000,  0.0000,  0.0000)
 112 Cl    11.382880   -0.043574   22.577871    ( 0.0000,  0.0000,  0.0000)
 113 Cl     9.854515    2.529548   22.534788    ( 0.0000,  0.0000,  0.0000)
 114 Cl    13.285360    2.799615   22.532402    ( 0.0000,  0.0000,  0.0000)
 115 Cl    16.635150    3.922886   22.638444    ( 0.0000,  0.0000,  0.0000)
 116 Cl    15.155809    0.390551   22.567172    ( 0.0000,  0.0000,  0.0000)
 117 Cl     8.924623    5.377511   22.564662    ( 0.0000,  0.0000,  0.0000)
 118 Cl    15.496351    2.792374    8.016861    ( 0.0000,  0.0000,  0.0000)
 119 Cl    12.136260    3.624292    7.878803    ( 0.0000,  0.0000,  0.0000)
 120 Cl    13.680696    5.507406    7.513770    ( 0.0000,  0.0000,  0.0000)
 121 Cl    11.069943    0.646561    7.655101    ( 0.0000,  0.0000,  0.0000)
 122 Cl     7.688794    1.478182    8.075629    ( 0.0000,  0.0000,  0.0000)
 123 Cl     9.109051    3.760554    8.090353    ( 0.0000,  0.0000,  0.0000)
 124 Cl     5.943460    4.464888    7.919285    ( 0.0000,  0.0000,  0.0000)
 125 Cl     2.678955    5.967497    8.142033    ( 0.0000,  0.0000,  0.0000)
 126 Cl     3.022722    1.547449    8.130368    ( 0.0000,  0.0000,  0.0000)
 127 Cl     9.986114    6.235653    7.829072    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.702014    0.000000    0.000000    90     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:  15.702014   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:36:31 -8911.310446  -1.76
iter:   2 16:43:10 -8911.769016  -2.42  -2.19
iter:   3 16:49:42 -8909.072050  -3.59  -2.11
iter:   4 16:56:13 -8909.052429  -3.18  -2.44
iter:   5 17:02:43 -8908.551666c -3.90  -2.45
iter:   6 17:09:13 -8908.439346c -3.48  -2.68
iter:   7 17:15:42 -8908.410540c -3.80  -2.89
iter:   8 17:22:09 -8908.404376c -4.47  -3.04
iter:   9 17:28:40 -8908.392839c -4.28  -3.03
iter:  10 17:35:08 -8908.392087c -5.03  -3.27
iter:  11 17:41:38 -8908.385922c -5.36  -3.36
iter:  12 17:48:08 -8908.382697c -5.52  -3.43
iter:  13 17:54:37 -8908.385537c -5.79  -3.51
iter:  14 18:01:08 -8908.383016c -5.68  -3.55
iter:  15 18:07:38 -8908.382647c -5.50  -3.74
iter:  16 18:14:08 -8908.381826c -6.50  -3.92
iter:  17 18:20:37 -8908.381601c -6.73  -4.01c
iter:  18 18:27:05 -8908.381245c -6.56  -4.12c
iter:  19 18:33:37 -8908.382571c -6.45  -4.23c
iter:  20 18:40:10 -8908.382042c -7.72c -4.33c

Converged after 20 iterations.

Dipole moment: (12.165604, -1.767344, -0.475970) |e|*Ang

Energy contributions relative to reference atoms: (reference = -5113415.786755)

Kinetic:       +999.016764
Potential:     -1055.278238
External:        +0.000000
XC:            -8850.255153
Entropy (-ST):   -1.144249
Local:           -1.293291
--------------------------
Free energy:   -8908.954166
Extrapolated:  -8908.382042

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   662      0.40050    1.01964
  0   663      0.41839    0.93030
  0   664      0.43240    0.86105
  0   665      0.49897    0.55959

  1   662      0.22390    1.71757
  1   663      0.27337    1.57521
  1   664      0.36052    1.21607
  1   665      0.41843    0.93011


Fermi level: 0.40442

No gap

Forces in eV/Ang:
  0 Cu    0.04106    0.12596    0.01508
  1 Cu   -0.23050   -0.26228   -0.11447
  2 Cu   -0.15696   -0.06974    0.01138
  3 Cu   -0.02626   -0.04525   -0.05951
  4 Cu   -0.08122   -0.05967    0.08593
  5 Cu    0.02154    0.04155    0.01452
  6 Cu    0.00914    0.09381    0.31438
  7 Cu   -0.01124   -0.02091   -0.06279
  8 Cu   -0.02311   -0.00581   -0.03931
  9 Cu    0.00010    0.00655   -0.04664
 10 Cu   -0.00558    0.00350   -0.03196
 11 Cu   -0.00325   -0.00941   -0.06708
 12 Cu   -0.01162   -0.00345   -0.02264
 13 Cu    0.03762    0.00037   -0.05273
 14 Cu   -0.00111   -0.02224   -0.04785
 15 Cu   -0.01584   -0.00526   -0.04033
 16 Cu    0.03647   -0.01446   -0.13870
 17 Cu   -0.04261    0.02151   -0.15778
 18 Cu    0.02298    0.00510    0.09674
 19 Cu   -0.00406    0.06335   -0.11726
 20 Cu   -0.16695   -0.03524   -0.01924
 21 Cu   -0.00959   -0.06176    0.11674
 22 Cu    0.16056    0.06140    0.00714
 23 Cu    0.03143   -0.01829    0.07439
 24 Cu   -0.03987    0.06872   -0.07744
 25 Cu   -0.03603    0.07099    0.12558
 26 Cu   -0.02971    0.02928    0.07308
 27 Cu   -0.05909    0.01611    0.18532
 28 Cu   -0.00021    0.01432   -0.03994
 29 Cu    0.00701    0.00619   -0.04902
 30 Cu   -0.00484   -0.00911   -0.00760
 31 Cu    0.01641    0.02494   -0.03622
 32 Cu   -0.02634    0.00352    0.04238
 33 Cu   -0.04629   -0.06110   -0.09669
 34 Cu    0.11312   -0.14288    0.03728
 35 Cu   -0.06113   -0.10649   -0.05859
 36 Cu   -0.01727    0.01757   -0.12348
 37 Cu    0.10698   -0.03962    0.12902
 38 Cu    0.01644   -0.00595    0.01142
 39 Cu   -0.02588   -0.06221   -0.02170
 40 Cu   -0.01122    0.01825   -0.01499
 41 Cu   -0.01424   -0.00071   -0.04309
 42 Cu   -0.00512    0.00133   -0.00546
 43 Cu   -0.01783    0.01344    0.00546
 44 Cu    0.02492    0.00629    0.05284
 45 Cu    0.00391   -0.01196    0.05558
 46 Cu   -0.00887    0.09232    0.07758
 47 Cu   -0.06241    0.23470    0.02067
 48 Cu    0.03763   -0.06894    0.14459
 49 Cu    0.02724    0.03857   -0.03213
 50 Cu   -0.01777    0.00215   -0.01881
 51 Cu   -0.00388    0.00091   -0.01206
 52 Cu    0.02442   -0.02659    0.00309
 53 Cu   -0.09797    0.01164    0.10579
 54 Cu   -0.18588   -0.02118   -0.36444
 55 Cu   -0.03090    0.07731   -0.13290
 56 Cu    0.08146    0.00740   -0.03792
 57 Cu   -0.00948    0.00892    0.00941
 58 Cu    0.02085    0.00443   -0.01064
 59 Cu    0.06540   -0.05032   -0.03030
 60 Cu    0.01018    0.03264    0.00016
 61 Cu   -0.14691    0.00232    0.03999
 62 Cu    0.03739    0.00492    0.01539
 63 Cu    0.00830   -0.01996   -0.00685
 64 Cu    0.00337    0.00137   -0.01904
 65 Cu   -0.00316    0.01064   -0.02405
 66 Cu    0.00165   -0.01395   -0.01478
 67 Cu   -0.00455    0.00895   -0.01782
 68 Cu    0.00217    0.00115   -0.00840
 69 Cu    0.00417    0.00660    0.00038
 70 Cu    0.00854   -0.00959    0.12896
 71 Cu    0.08353   -0.02149    0.07508
 72 Cu   -0.03105    0.01960    0.07525
 73 Cu   -0.09110   -0.02351    0.02161
 74 Cu   -0.09137    0.07037    0.11771
 75 Cu    0.08602    0.01426    0.16837
 76 Cu    0.04432   -0.08638    0.11412
 77 Cu    0.05689   -0.10528    0.18831
 78 Cu   -0.00792    0.11239   -0.21887
 79 Cu    0.02537   -0.00352   -0.04570
 80 Cu    0.00524    0.01184    0.04711
 81 Cu    0.02937    0.08378   -0.06248
 82 Cu    0.02280   -0.00698   -0.01112
 83 Cu   -0.01089   -0.00512   -0.02019
 84 Cu   -0.00124    0.00434    0.02033
 85 Cu   -0.00725    0.00011   -0.01190
 86 Cu    0.00382    0.00772    0.09980
 87 Cu    0.02900   -0.00692    0.07427
 88 Cu    0.04769   -0.16215   -0.17857
 89 Cu    0.04597    0.01801    0.06691
 90 Cu    0.06343   -0.08710   -0.02386
 91 Cu   -0.15180    0.03322    0.00713
 92 Cu    0.03535   -0.01067    0.01300
 93 Cu    0.05964   -0.04009    0.06848
 94 Cu    0.00658   -0.00997   -0.01421
 95 Cu    0.01667    0.00191   -0.01451
 96 Cu    0.00659   -0.01648    0.00195
 97 Cu   -0.00599    0.01052    0.02052
 98 Cu   -0.01592    0.01789   -0.04777
 99 Cu    0.06054   -0.09765   -0.03758
100 Cu    0.04394    0.15812   -0.06946
101 Cu   -0.05410    0.24706    0.00685
102 Cu   -0.09174    0.13263   -0.02941
103 Cu   -0.01909   -0.03545    0.00899
104 Cu   -0.00623   -0.00583   -0.01468
105 Cu   -0.00620   -0.00336   -0.02058
106 Cu   -0.00084    0.00184    0.03824
107 Cu    0.08581    0.00298    0.20350
108 Cl   -0.39703    0.41798    0.01431
109 Cl   -0.12085    0.11314   -0.01455
110 Cl   -0.23987   -0.03148   -0.00195
111 Cl    0.08908   -0.25280   -0.09374
112 Cl    0.23408   -0.15582   -0.06554
113 Cl    0.19590   -0.07096   -0.04769
114 Cl   -0.11072    0.55472   -0.24131
115 Cl    0.04452   -0.44733    0.02396
116 Cl    0.19483   -0.43422   -0.13774
117 Cl   -0.09832    0.22269   -0.12375
118 Cl    0.41200    0.09827    0.29028
119 Cl    0.25804   -0.55565    0.12872
120 Cl   -0.02648    0.18738   -0.00549
121 Cl    0.25666    0.14021    0.17562
122 Cl    0.17058   -0.16180   -0.06291
123 Cl   -0.06497   -0.15118   -0.09450
124 Cl   -0.22536    0.21670   -0.04912
125 Cl    0.04828    0.02934   -0.04752
126 Cl    0.13662   -0.06453    0.01254
127 Cl   -0.24630    0.14261    0.00149

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.862434   -0.026853    9.932058    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.225092    2.314358   10.009256    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.265690   -0.011355    9.960364    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.548259    2.265395    9.912549    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.884001    3.045455   12.072340    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.569186    0.744567   12.062769    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.504388    3.006632   12.115886    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.198975    0.751036   12.104796    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.502648    1.514600   14.276344    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.811053    3.785226   14.245713    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.886035    1.514504   14.221765    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.208378    3.768981   14.250908    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891412    0.008687   16.410911    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.192342    2.263313   16.404173    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276206   -0.001810   16.403730    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.589177    2.265321   16.419965    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.924734    3.035988   18.525933    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.561225    0.746875   18.553777    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.513271    3.014427   18.553852    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.221957    0.759457   18.533702    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.444536    1.491931   20.699908    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.847227    3.752106   20.726283    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.864996    1.509228   20.557110    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.181296    3.765242   20.735572    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.467880    4.563917   10.075085    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.865895    4.498362    9.982430    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.196952    5.287300   12.128904    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.840557    5.316915   12.094274    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126722    6.043890   14.267719    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.519143    6.045234   14.251758    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.514288    4.534258   16.404142    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897714    4.529444   16.371548    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202012    5.273705   18.537432    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.812858    5.286044   18.555711    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.079959    6.080424   20.599282    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.502450    6.087739   20.649024    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.481772   -0.006819   10.038555    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.737830    2.301601   10.033008    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.110907    3.033419   12.118916    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.800742    0.768168   12.139790    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129218    1.511638   14.267490    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.435350    3.777547   14.262319    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510612   -0.001037   16.405030    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819140    2.266696   16.393033    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.113639    3.028753   18.549968    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.812168    0.757341   18.563693    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.183269    1.478296   20.675941    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.443533    3.806576   20.648897    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.037894    4.574022   10.009099    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.430654    5.276674   12.110207    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744543    6.041939   14.254329    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123158    4.537438   16.407677    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.438984    5.286374   18.558343    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.705298    6.031508   20.707407    ( 0.0000,  0.0000,  0.0000)
  54 Cu    10.772086    0.023279   10.066653    ( 0.0000,  0.0000,  0.0000)
  55 Cu    12.081950    2.289091    9.999522    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.143919    0.013719   10.026999    ( 0.0000,  0.0000,  0.0000)
  57 Cu     9.453767    2.253231    9.986226    ( 0.0000,  0.0000,  0.0000)
  58 Cu    10.733486    3.019324   12.107295    ( 0.0000,  0.0000,  0.0000)
  59 Cu     9.429427    0.777926   12.136294    ( 0.0000,  0.0000,  0.0000)
  60 Cu    13.376645    3.020706   12.148965    ( 0.0000,  0.0000,  0.0000)
  61 Cu    12.097825    0.771731   12.141927    ( 0.0000,  0.0000,  0.0000)
  62 Cu    13.367093    1.513633   14.282606    ( 0.0000,  0.0000,  0.0000)
  63 Cu    14.680228    3.774097   14.270328    ( 0.0000,  0.0000,  0.0000)
  64 Cu    10.756343    1.508027   14.257204    ( 0.0000,  0.0000,  0.0000)
  65 Cu    12.050694    3.779057   14.246586    ( 0.0000,  0.0000,  0.0000)
  66 Cu    10.743745   -0.002919   16.403937    ( 0.0000,  0.0000,  0.0000)
  67 Cu    12.053442    2.273967   16.404820    ( 0.0000,  0.0000,  0.0000)
  68 Cu     8.120960   -0.001910   16.399665    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.435629    2.270428   16.387567    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.753131    3.026441   18.548359    ( 0.0000,  0.0000,  0.0000)
  71 Cu     9.441861    0.760451   18.530414    ( 0.0000,  0.0000,  0.0000)
  72 Cu    13.365040    3.035184   18.583833    ( 0.0000,  0.0000,  0.0000)
  73 Cu    12.058791    0.753471   18.537176    ( 0.0000,  0.0000,  0.0000)
  74 Cu    13.376319    1.434627   20.638274    ( 0.0000,  0.0000,  0.0000)
  75 Cu    14.721672    3.744901   20.821699    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.807696    1.506005   20.671544    ( 0.0000,  0.0000,  0.0000)
  77 Cu    12.085627    3.799516   20.730351    ( 0.0000,  0.0000,  0.0000)
  78 Cu    13.382841    4.575153   10.035869    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.762676    4.547944    9.953199    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.027773    5.301205   12.099772    ( 0.0000,  0.0000,  0.0000)
  81 Cu    14.678676    5.276164   12.137959    ( 0.0000,  0.0000,  0.0000)
  82 Cu    15.977544    6.043034   14.256283    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.358636    6.043284   14.258113    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.353997    4.531512   16.397316    ( 0.0000,  0.0000,  0.0000)
  85 Cu    10.740844    4.537540   16.397748    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.047273    5.290517   18.558807    ( 0.0000,  0.0000,  0.0000)
  87 Cu    14.670059    5.262638   18.553244    ( 0.0000,  0.0000,  0.0000)
  88 Cu    16.024817    5.972383   20.578415    ( 0.0000,  0.0000,  0.0000)
  89 Cu    13.441500    6.034430   20.642328    ( 0.0000,  0.0000,  0.0000)
  90 Cu    13.297143    0.016062   10.025167    ( 0.0000,  0.0000,  0.0000)
  91 Cu    14.652815    2.226195   10.068522    ( 0.0000,  0.0000,  0.0000)
  92 Cu    16.016691    3.000848   12.128821    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.686108    0.748519   12.128843    ( 0.0000,  0.0000,  0.0000)
  94 Cu    15.985544    1.506001   14.273891    ( 0.0000,  0.0000,  0.0000)
  95 Cu    17.292654    3.774610   14.256174    ( 0.0000,  0.0000,  0.0000)
  96 Cu    13.363097   -0.004114   16.380599    ( 0.0000,  0.0000,  0.0000)
  97 Cu    14.668562    2.272831   16.406550    ( 0.0000,  0.0000,  0.0000)
  98 Cu    15.957610    2.993997   18.567631    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.664661    0.755570   18.526853    ( 0.0000,  0.0000,  0.0000)
 100 Cu    16.004557    1.504538   20.712504    ( 0.0000,  0.0000,  0.0000)
 101 Cu    17.319706    3.744852   20.549964    ( 0.0000,  0.0000,  0.0000)
 102 Cu    15.956528    4.486449    9.985600    ( 0.0000,  0.0000,  0.0000)
 103 Cu    17.277383    5.276597   12.101149    ( 0.0000,  0.0000,  0.0000)
 104 Cu    18.598019    6.042694   14.239391    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.977941    4.526237   16.399205    ( 0.0000,  0.0000,  0.0000)
 106 Cu    17.293747    5.284504   18.515201    ( 0.0000,  0.0000,  0.0000)
 107 Cu    18.573080    5.983409   20.607866    ( 0.0000,  0.0000,  0.0000)
 108 Cl     3.469039    1.496183   22.663406    ( 0.0000,  0.0000,  0.0000)
 109 Cl     6.780014    1.839308   22.509219    ( 0.0000,  0.0000,  0.0000)
 110 Cl     5.451477    4.742129   22.499572    ( 0.0000,  0.0000,  0.0000)
 111 Cl     8.238423   -1.000832   22.531101    ( 0.0000,  0.0000,  0.0000)
 112 Cl    11.467209   -0.075400   22.578103    ( 0.0000,  0.0000,  0.0000)
 113 Cl     9.904350    2.563794   22.530157    ( 0.0000,  0.0000,  0.0000)
 114 Cl    13.306353    2.889284   22.510077    ( 0.0000,  0.0000,  0.0000)
 115 Cl    16.674137    3.760172   22.658910    ( 0.0000,  0.0000,  0.0000)
 116 Cl    15.160754    0.399332   22.562975    ( 0.0000,  0.0000,  0.0000)
 117 Cl     8.863108    5.439006   22.571651    ( 0.0000,  0.0000,  0.0000)
 118 Cl    15.641182    2.804410    8.084810    ( 0.0000,  0.0000,  0.0000)
 119 Cl    12.175466    3.524035    7.896687    ( 0.0000,  0.0000,  0.0000)
 120 Cl    13.713937    5.503261    7.471847    ( 0.0000,  0.0000,  0.0000)
 121 Cl    11.129797    0.680836    7.652916    ( 0.0000,  0.0000,  0.0000)
 122 Cl     7.687685    1.456574    8.077213    ( 0.0000,  0.0000,  0.0000)
 123 Cl     9.075583    3.736012    8.087491    ( 0.0000,  0.0000,  0.0000)
 124 Cl     5.890599    4.513731    7.916589    ( 0.0000,  0.0000,  0.0000)
 125 Cl     2.699712    5.955916    8.143818    ( 0.0000,  0.0000,  0.0000)
 126 Cl     2.956919    1.575993    8.134543    ( 0.0000,  0.0000,  0.0000)
 127 Cl     9.984226    6.232395    7.815732    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.702014    0.000000    0.000000    90     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:  15.702014   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:50:31 -8910.465154  -1.92
iter:   2 18:56:57 -8909.878249  -2.78  -2.30
iter:   3 19:03:25 -8909.087027  -3.81  -2.38
iter:   4 19:09:54 -8908.922114  -3.73  -2.59
iter:   5 19:16:23 -8908.909873c -3.96  -2.75
iter:   6 19:22:51 -8908.860914c -3.89  -2.82
iter:   7 19:29:20 -8908.854593c -4.41  -2.97
iter:   8 19:35:49 -8908.836349c -4.23  -3.07
iter:   9 19:42:19 -8908.836287c -4.93  -3.21
iter:  10 19:48:50 -8908.830235c -5.13  -3.30
iter:  11 19:55:21 -8908.828202c -5.43  -3.54
iter:  12 20:01:52 -8908.826325c -5.52  -3.56
iter:  13 20:08:22 -8908.827317c -5.00  -3.73
iter:  14 20:14:52 -8908.826426c -6.28  -3.96
iter:  15 20:21:25 -8908.826238c -6.24  -4.11c
iter:  16 20:27:57 -8908.825664c -6.36  -4.17c
iter:  17 20:34:29 -8908.825819c -7.51c -4.27c

Converged after 17 iterations.

Dipole moment: (16.613981, 0.598478, -0.415376) |e|*Ang

Energy contributions relative to reference atoms: (reference = -5113415.786755)

Kinetic:       +996.860641
Potential:     -1053.996625
External:        +0.000000
XC:            -8849.876085
Entropy (-ST):   -1.138108
Local:           -1.244695
--------------------------
Free energy:   -8909.394873
Extrapolated:  -8908.825819

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   662      0.36946    1.07718
  0   663      0.39943    0.92761
  0   664      0.41281    0.86150
  0   665      0.45265    0.67376

  1   662      0.20700    1.71122
  1   663      0.25854    1.55940
  1   664      0.34963    1.17466
  1   665      0.39989    0.92534


Fermi level: 0.38493

No gap

Forces in eV/Ang:
  0 Cu    0.00059    0.12873   -0.03322
  1 Cu   -0.16972   -0.15314   -0.11472
  2 Cu   -0.13734   -0.03418    0.01162
  3 Cu   -0.03206   -0.00972    0.15237
  4 Cu   -0.00779   -0.06914    0.06136
  5 Cu    0.01316    0.01700    0.00616
  6 Cu   -0.04155    0.07399    0.05735
  7 Cu    0.00292    0.00500   -0.00183
  8 Cu   -0.00352   -0.03537   -0.01304
  9 Cu    0.02797    0.00183    0.05421
 10 Cu    0.01000   -0.01700    0.00459
 11 Cu   -0.02331    0.01379    0.02020
 12 Cu   -0.00094   -0.01319   -0.05878
 13 Cu    0.03687    0.01538   -0.06471
 14 Cu   -0.00475   -0.03123   -0.05642
 15 Cu   -0.00888    0.01462   -0.06251
 16 Cu   -0.03029    0.02336   -0.02893
 17 Cu    0.04462    0.00623   -0.07356
 18 Cu    0.01522    0.01988    0.04254
 19 Cu   -0.02996   -0.01453   -0.09178
 20 Cu   -0.07167   -0.03240   -0.02362
 21 Cu   -0.07795    0.01898    0.12488
 22 Cu    0.02594    0.02626   -0.03709
 23 Cu   -0.02744   -0.04378    0.04320
 24 Cu   -0.03321   -0.07270    0.04566
 25 Cu   -0.03658    0.08936    0.04252
 26 Cu    0.00219   -0.00420    0.01736
 27 Cu   -0.08215   -0.00565    0.11086
 28 Cu    0.01551    0.01831   -0.01486
 29 Cu   -0.00817    0.01093    0.01170
 30 Cu   -0.02412   -0.01164   -0.00307
 31 Cu   -0.00594    0.02167    0.00447
 32 Cu   -0.00959   -0.04419   -0.02469
 33 Cu   -0.02130   -0.02198   -0.05556
 34 Cu   -0.03192   -0.09416   -0.06840
 35 Cu    0.01750   -0.03747   -0.01195
 36 Cu    0.03865   -0.02337   -0.16229
 37 Cu    0.10561   -0.07925   -0.01675
 38 Cu    0.05514   -0.04191    0.05443
 39 Cu    0.02389   -0.03290   -0.01089
 40 Cu   -0.01364   -0.00032   -0.03287
 41 Cu   -0.00738    0.00920   -0.03004
 42 Cu    0.00912   -0.00741   -0.00595
 43 Cu   -0.00334    0.00629    0.03813
 44 Cu    0.03758   -0.03044    0.01503
 45 Cu    0.04936   -0.00683    0.03437
 46 Cu   -0.01208    0.03579    0.05597
 47 Cu   -0.03232    0.04671    0.05246
 48 Cu    0.15823   -0.11694   -0.03906
 49 Cu    0.02649    0.00784   -0.01078
 50 Cu   -0.01923    0.00935    0.00785
 51 Cu    0.00602   -0.00597   -0.01575
 52 Cu    0.02048    0.01256   -0.08654
 53 Cu    0.04974    0.07533    0.10007
 54 Cu   -0.02567    0.01245   -0.20986
 55 Cu   -0.03349    0.00827   -0.07902
 56 Cu   -0.04403    0.02083   -0.05289
 57 Cu   -0.04783    0.09305   -0.01188
 58 Cu    0.01778    0.01257   -0.02106
 59 Cu    0.03969   -0.03011   -0.06069
 60 Cu   -0.00044    0.03293   -0.07778
 61 Cu   -0.11678    0.00707   -0.12623
 62 Cu    0.01128    0.00007   -0.00258
 63 Cu    0.00245    0.01113   -0.02968
 64 Cu   -0.01039    0.00515    0.01193
 65 Cu   -0.00013    0.00187    0.00652
 66 Cu    0.00489   -0.01167    0.00356
 67 Cu   -0.01394   -0.00466    0.03656
 68 Cu    0.00781    0.00793    0.04543
 69 Cu    0.00860   -0.00054    0.05538
 70 Cu    0.01068    0.00513    0.08007
 71 Cu   -0.01034   -0.00095    0.04600
 72 Cu   -0.00173   -0.02394    0.03922
 73 Cu   -0.00981    0.02465   -0.07189
 74 Cu    0.06061    0.07385    0.22074
 75 Cu    0.12315    0.04469    0.02514
 76 Cu   -0.00640   -0.08855    0.07397
 77 Cu   -0.11943    0.04228   -0.04245
 78 Cu   -0.05086    0.02311   -0.21020
 79 Cu   -0.04709    0.01566   -0.09940
 80 Cu    0.05272   -0.01658   -0.02466
 81 Cu   -0.01140    0.05557   -0.13976
 82 Cu    0.00808   -0.00475    0.00515
 83 Cu    0.00895   -0.00444   -0.00526
 84 Cu   -0.00062    0.01157    0.06087
 85 Cu    0.00441   -0.01206    0.03273
 86 Cu   -0.00282   -0.00019    0.08077
 87 Cu   -0.02360   -0.05797   -0.06591
 88 Cu   -0.04910    0.06016    0.05480
 89 Cu   -0.02888    0.04002    0.05252
 90 Cu    0.09670   -0.10692   -0.10211
 91 Cu   -0.11171    0.02516    0.04514
 92 Cu   -0.06114    0.02039   -0.02754
 93 Cu   -0.03933    0.02317    0.01461
 94 Cu    0.00937   -0.00113    0.00122
 95 Cu    0.00150    0.00432    0.01211
 96 Cu   -0.01951   -0.01195    0.05518
 97 Cu   -0.01688   -0.00759    0.04418
 98 Cu   -0.01110    0.05573   -0.05667
 99 Cu   -0.01638   -0.00925    0.01117
100 Cu   -0.02438   -0.00102    0.04596
101 Cu    0.04157    0.06259    0.06484
102 Cu   -0.02482    0.11478    0.01036
103 Cu   -0.03730    0.00592    0.03866
104 Cu   -0.01364   -0.00765    0.02837
105 Cu    0.01559    0.02198    0.03299
106 Cu    0.04077   -0.04442   -0.16481
107 Cu    0.11804    0.17575    0.23852
108 Cl   -0.09879    0.25596   -0.03904
109 Cl   -0.02228    0.16039    0.00516
110 Cl   -0.09890   -0.12715   -0.04952
111 Cl   -0.02056    0.02087   -0.06475
112 Cl    0.20414   -0.15659   -0.18110
113 Cl    0.04292   -0.07658   -0.02364
114 Cl    0.02108   -0.02042    0.03187
115 Cl   -0.09228   -0.14958   -0.10471
116 Cl    0.06603   -0.29683   -0.27497
117 Cl    0.01922    0.08686   -0.00288
118 Cl   -0.01129    0.20791    0.11320
119 Cl    0.20669   -0.45658    0.20701
120 Cl   -0.01960    0.03877    0.06519
121 Cl    0.21747    0.18972    0.26450
122 Cl    0.07782   -0.08740    0.06731
123 Cl    0.01263    0.09959    0.04962
124 Cl   -0.10181    0.14009   -0.07762
125 Cl   -0.06283    0.08183    0.09080
126 Cl    0.50159   -0.22811   -0.05746
127 Cl   -0.28917   -0.03959    0.07997

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.862122   -0.016338    9.936548    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.207450    2.292885   10.009632    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.242520   -0.018425    9.964795    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.535897    2.263716    9.927290    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.878050    3.034807   12.081035    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.571077    0.748589   12.060959    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.498762    3.018946   12.137632    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.199794    0.749840   12.097088    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.500393    1.510182   14.272497    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814092    3.786289   14.248465    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.886402    1.512870   14.218616    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205519    3.769891   14.248267    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890397    0.007221   16.401694    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198742    2.265274   16.392222    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275490   -0.007078   16.392721    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587292    2.266770   16.409749    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.925304    3.037349   18.512316    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.562863    0.749219   18.537661    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.517026    3.016374   18.567029    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.218372    0.761114   18.517231    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.424162    1.484866   20.694918    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.841185    3.746331   20.746487    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.874712    1.514112   20.541094    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.177275    3.757754   20.744608    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.461032    4.558820   10.078471    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.859808    4.504116   10.003206    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.194033    5.289064   12.136104    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.828948    5.318758   12.115444    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128431    6.046936   14.263270    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518804    6.046913   14.249116    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.511371    4.532134   16.401920    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898930    4.533074   16.366739    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196957    5.269299   18.540175    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.808218    5.280016   18.545405    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.074017    6.067215   20.573353    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.503487    6.082448   20.634303    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.483420   -0.007954   10.019489    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.746733    2.294793   10.049611    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.117382    3.028906   12.124769    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.799731    0.760265   12.135840    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127064    1.512929   14.262933    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.433490    3.778431   14.255832    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511464   -0.001825   16.403219    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817410    2.268353   16.396677    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.118823    3.026457   18.557241    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.817202    0.755588   18.573268    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.183183    1.489923   20.687432    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436407    3.825611   20.654580    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.049299    4.561156   10.022995    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.435081    5.280861   12.104365    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741195    6.042977   14.253571    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123428    4.536972   16.404359    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.442794    5.286611   18.550108    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.701914    6.041667   20.723383    ( 0.0000,  0.0000,  0.0000)
  54 Cu    10.757147    0.023863   10.012236    ( 0.0000,  0.0000,  0.0000)
  55 Cu    12.076806    2.293682    9.981127    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.146755    0.015465   10.019783    ( 0.0000,  0.0000,  0.0000)
  57 Cu     9.449461    2.262472    9.986166    ( 0.0000,  0.0000,  0.0000)
  58 Cu    10.736758    3.021160   12.102760    ( 0.0000,  0.0000,  0.0000)
  59 Cu     9.438073    0.771706   12.127461    ( 0.0000,  0.0000,  0.0000)
  60 Cu    13.377467    3.026677   12.141353    ( 0.0000,  0.0000,  0.0000)
  61 Cu    12.077980    0.773134   12.129840    ( 0.0000,  0.0000,  0.0000)
  62 Cu    13.371186    1.514148   14.283751    ( 0.0000,  0.0000,  0.0000)
  63 Cu    14.681378    3.773920   14.266418    ( 0.0000,  0.0000,  0.0000)
  64 Cu    10.755685    1.508714   14.256925    ( 0.0000,  0.0000,  0.0000)
  65 Cu    12.050526    3.780041   14.244750    ( 0.0000,  0.0000,  0.0000)
  66 Cu    10.744126   -0.005413   16.402198    ( 0.0000,  0.0000,  0.0000)
  67 Cu    12.051696    2.274695   16.406512    ( 0.0000,  0.0000,  0.0000)
  68 Cu     8.121696   -0.001016   16.403154    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.436885    2.271040   16.392156    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.755537    3.026236   18.569168    ( 0.0000,  0.0000,  0.0000)
  71 Cu     9.447916    0.758295   18.542341    ( 0.0000,  0.0000,  0.0000)
  72 Cu    13.362120    3.033898   18.596375    ( 0.0000,  0.0000,  0.0000)
  73 Cu    12.051778    0.754523   18.534383    ( 0.0000,  0.0000,  0.0000)
  74 Cu    13.375230    1.434660   20.653989    ( 0.0000,  0.0000,  0.0000)
  75 Cu    14.747573    3.752638   20.838193    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.813216    1.489459   20.683537    ( 0.0000,  0.0000,  0.0000)
  77 Cu    12.073068    3.799168   20.734702    ( 0.0000,  0.0000,  0.0000)
  78 Cu    13.377189    4.588921    9.995788    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.761544    4.550409    9.939337    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.033074    5.300690   12.098483    ( 0.0000,  0.0000,  0.0000)
  81 Cu    14.679833    5.287627   12.118576    ( 0.0000,  0.0000,  0.0000)
  82 Cu    15.979957    6.041916   14.255528    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.358762    6.042280   14.255445    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.353516    4.532853   16.404611    ( 0.0000,  0.0000,  0.0000)
  85 Cu    10.740740    4.536367   16.399398    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.047245    5.291041   18.577245    ( 0.0000,  0.0000,  0.0000)
  87 Cu    14.668722    5.255599   18.553794    ( 0.0000,  0.0000,  0.0000)
  88 Cu    16.027505    5.965667   20.563362    ( 0.0000,  0.0000,  0.0000)
  89 Cu    13.447534    6.040292   20.646074    ( 0.0000,  0.0000,  0.0000)
  90 Cu    13.298321    0.006705   10.026353    ( 0.0000,  0.0000,  0.0000)
  91 Cu    14.629208    2.230692   10.076129    ( 0.0000,  0.0000,  0.0000)
  92 Cu    16.013706    3.001843   12.126000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.685480    0.747365   12.135106    ( 0.0000,  0.0000,  0.0000)
  94 Cu    15.987173    1.504962   14.273118    ( 0.0000,  0.0000,  0.0000)
  95 Cu    17.294017    3.775182   14.256287    ( 0.0000,  0.0000,  0.0000)
  96 Cu    13.361638   -0.006328   16.384478    ( 0.0000,  0.0000,  0.0000)
  97 Cu    14.666078    2.273279   16.412119    ( 0.0000,  0.0000,  0.0000)
  98 Cu    15.954855    2.999698   18.560100    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.665706    0.746265   18.528271    ( 0.0000,  0.0000,  0.0000)
 100 Cu    16.012070    1.522223   20.706927    ( 0.0000,  0.0000,  0.0000)
 101 Cu    17.321481    3.769852   20.551310    ( 0.0000,  0.0000,  0.0000)
 102 Cu    15.945437    4.506795    9.984921    ( 0.0000,  0.0000,  0.0000)
 103 Cu    17.271296    5.275000   12.104643    ( 0.0000,  0.0000,  0.0000)
 104 Cu    18.596134    6.041469   14.240492    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.978545    4.527623   16.398969    ( 0.0000,  0.0000,  0.0000)
 106 Cu    17.300986    5.281836   18.504958    ( 0.0000,  0.0000,  0.0000)
 107 Cu    18.583248    5.992337   20.629542    ( 0.0000,  0.0000,  0.0000)
 108 Cl     3.407606    1.561049   22.672024    ( 0.0000,  0.0000,  0.0000)
 109 Cl     6.768716    1.849676   22.508435    ( 0.0000,  0.0000,  0.0000)
 110 Cl     5.417644    4.734083   22.502626    ( 0.0000,  0.0000,  0.0000)
 111 Cl     8.241169   -1.015979   22.525794    ( 0.0000,  0.0000,  0.0000)
 112 Cl    11.522003   -0.107282   22.557912    ( 0.0000,  0.0000,  0.0000)
 113 Cl     9.924394    2.568015   22.526289    ( 0.0000,  0.0000,  0.0000)
 114 Cl    13.313872    2.930558   22.516093    ( 0.0000,  0.0000,  0.0000)
 115 Cl    16.677228    3.677912   22.655319    ( 0.0000,  0.0000,  0.0000)
 116 Cl    15.177562    0.356772   22.541311    ( 0.0000,  0.0000,  0.0000)
 117 Cl     8.848622    5.470395   22.583073    ( 0.0000,  0.0000,  0.0000)
 118 Cl    15.694798    2.834994    8.126327    ( 0.0000,  0.0000,  0.0000)
 119 Cl    12.217654    3.423563    7.928919    ( 0.0000,  0.0000,  0.0000)
 120 Cl    13.728363    5.518616    7.468578    ( 0.0000,  0.0000,  0.0000)
 121 Cl    11.174487    0.710872    7.689651    ( 0.0000,  0.0000,  0.0000)
 122 Cl     7.702585    1.434760    8.080850    ( 0.0000,  0.0000,  0.0000)
 123 Cl     9.066873    3.731790    8.086881    ( 0.0000,  0.0000,  0.0000)
 124 Cl     5.855729    4.551542    7.905038    ( 0.0000,  0.0000,  0.0000)
 125 Cl     2.702908    5.961885    8.141094    ( 0.0000,  0.0000,  0.0000)
 126 Cl     2.994024    1.555196    8.109196    ( 0.0000,  0.0000,  0.0000)
 127 Cl     9.945719    6.232720    7.815625    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.702014    0.000000    0.000000    90     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:  15.702014   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:44:49 -8910.165970  -2.15
iter:   2 20:51:14 -8909.740161  -3.04  -2.39
iter:   3 20:57:41 -8909.302028  -3.67  -2.48
iter:   4 21:04:07 -8909.304475c -3.81  -2.67
iter:   5 21:10:33 -8909.119493c -4.02  -2.69
iter:   6 21:16:59 -8909.099562c -3.97  -2.95
iter:   7 21:23:25 -8909.098881c -5.02  -3.16
iter:   8 21:29:51 -8909.096159c -4.40  -3.18
iter:   9 21:36:18 -8909.086548c -4.76  -3.33
iter:  10 21:42:46 -8909.087443c -5.00  -3.40
iter:  11 21:49:14 -8909.085486c -5.67  -3.68
iter:  12 21:55:45 -8909.085358c -5.48  -3.82
iter:  13 22:02:14 -8909.084590c -6.18  -3.90
iter:  14 22:08:44 -8909.084577c -6.64  -4.02c
iter:  15 22:15:12 -8909.084413c -6.18  -4.08c
iter:  16 22:21:41 -8909.084481c -6.73  -4.16c
iter:  17 22:28:10 -8909.084400c -7.29  -4.33c
iter:  18 22:34:39 -8909.084423c -6.92  -4.48c
iter:  19 22:41:09 -8909.084381c -7.22  -4.57c
iter:  20 22:47:39 -8909.084371c -7.59c -4.52c

Converged after 20 iterations.

Dipole moment: (21.236705, 2.763024, -0.337129) |e|*Ang

Energy contributions relative to reference atoms: (reference = -5113415.786755)

Kinetic:       +996.946566
Potential:     -1054.138382
External:        +0.000000
XC:            -8850.049475
Entropy (-ST):   -1.134245
Local:           -1.275956
--------------------------
Free energy:   -8909.651493
Extrapolated:  -8909.084371

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   662      0.34421    1.16279
  0   663      0.39152    0.92781
  0   664      0.40375    0.86730
  0   665      0.44040    0.69348

  1   662      0.20787    1.68894
  1   663      0.25527    1.54338
  1   664      0.34516    1.15816
  1   665      0.39358    0.91755


Fermi level: 0.37706

No gap

Forces in eV/Ang:
  0 Cu   -0.03922    0.01857   -0.07171
  1 Cu   -0.08053   -0.03110   -0.10815
  2 Cu   -0.03747    0.00580    0.00138
  3 Cu    0.06889   -0.03518    0.05038
  4 Cu    0.02177   -0.02120    0.03108
  5 Cu   -0.01821   -0.01663    0.01083
  6 Cu   -0.01240   -0.01107   -0.09313
  7 Cu    0.02471   -0.00637    0.01156
  8 Cu    0.02073   -0.01223   -0.00401
  9 Cu    0.01228   -0.01079    0.08205
 10 Cu    0.01391   -0.01682    0.01394
 11 Cu   -0.01393    0.01632    0.05523
 12 Cu    0.00485   -0.00876   -0.05671
 13 Cu    0.00691    0.01225   -0.02306
 14 Cu   -0.00974   -0.00474   -0.00154
 15 Cu    0.00290    0.00933   -0.03771
 16 Cu   -0.03728    0.01577    0.00621
 17 Cu    0.02486   -0.01121   -0.03939
 18 Cu   -0.00469   -0.00053   -0.00572
 19 Cu   -0.00864   -0.01862   -0.07180
 20 Cu    0.01633   -0.03945    0.02554
 21 Cu   -0.07559    0.04526    0.09573
 22 Cu   -0.03524   -0.02231    0.00748
 23 Cu   -0.06005   -0.03407    0.01434
 24 Cu    0.03804   -0.09018   -0.01989
 25 Cu   -0.02687    0.02620   -0.02469
 26 Cu   -0.01719   -0.00231   -0.00247
 27 Cu   -0.00859   -0.03300   -0.03587
 28 Cu    0.01695    0.00377   -0.00335
 29 Cu   -0.01893    0.00119    0.03398
 30 Cu   -0.01718   -0.00760    0.00976
 31 Cu   -0.00889   -0.00433    0.00226
 32 Cu    0.00431   -0.02542   -0.03323
 33 Cu   -0.01260   -0.02130   -0.05153
 34 Cu    0.01276   -0.08580    0.05925
 35 Cu    0.03822   -0.01788    0.03383
 36 Cu    0.01836   -0.01919   -0.07259
 37 Cu    0.01474   -0.04669   -0.05240
 38 Cu    0.01701   -0.02390    0.05128
 39 Cu    0.02288    0.00342   -0.00395
 40 Cu   -0.00156   -0.02165   -0.00719
 41 Cu    0.01681    0.00900    0.00501
 42 Cu    0.02066   -0.00115   -0.00901
 43 Cu    0.01194   -0.00776    0.04384
 44 Cu    0.01893   -0.01005    0.00827
 45 Cu    0.02886    0.00444    0.00968
 46 Cu    0.00939    0.00276    0.03429
 47 Cu   -0.02557   -0.01020    0.06815
 48 Cu    0.04434   -0.03125   -0.02005
 49 Cu    0.00330   -0.00504   -0.00548
 50 Cu    0.01267   -0.00495    0.01507
 51 Cu    0.00755   -0.01112   -0.00836
 52 Cu    0.02384    0.01647   -0.06462
 53 Cu    0.01897    0.07638    0.06110
 54 Cu    0.03889    0.02511   -0.09103
 55 Cu   -0.04258   -0.08676    0.07666
 56 Cu   -0.07696    0.00771   -0.04036
 57 Cu   -0.05087    0.06514   -0.00791
 58 Cu    0.01418    0.02002   -0.02034
 59 Cu    0.00765   -0.00353   -0.06946
 60 Cu   -0.03978    0.02420   -0.06151
 61 Cu   -0.02834    0.02008   -0.14082
 62 Cu   -0.02573   -0.00031   -0.02565
 63 Cu   -0.00801    0.02710   -0.03007
 64 Cu   -0.00804    0.00185    0.00864
 65 Cu    0.00572   -0.00281    0.01678
 66 Cu   -0.01058    0.00144    0.01005
 67 Cu   -0.01008    0.00069    0.04391
 68 Cu    0.00824    0.00573    0.05151
 69 Cu    0.00344   -0.00598    0.05393
 70 Cu   -0.00229    0.00209    0.01656
 71 Cu   -0.03888    0.00659    0.00825
 72 Cu    0.01551   -0.04718    0.03167
 73 Cu    0.04199    0.02264   -0.04640
 74 Cu    0.08099    0.12022    0.20865
 75 Cu    0.00407    0.02464    0.00300
 76 Cu   -0.01602   -0.02387    0.02334
 77 Cu   -0.06612    0.03636   -0.03239
 78 Cu   -0.06137   -0.00884   -0.20285
 79 Cu   -0.04336    0.02520   -0.07632
 80 Cu    0.04898   -0.02576   -0.07688
 81 Cu   -0.04518    0.02576   -0.12678
 82 Cu   -0.01622    0.01471   -0.01365
 83 Cu    0.01532   -0.00283   -0.00391
 84 Cu   -0.00924   -0.00163    0.04167
 85 Cu    0.01973   -0.01512    0.04041
 86 Cu   -0.01075    0.00276    0.01424
 87 Cu   -0.02120   -0.03019   -0.07364
 88 Cu    0.01796    0.08523   -0.14215
 89 Cu   -0.05544   -0.00497    0.03187
 90 Cu    0.04292   -0.05277   -0.08707
 91 Cu   -0.01913    0.01153    0.00465
 92 Cu   -0.08379    0.03873    0.00495
 93 Cu   -0.08597    0.03445   -0.00663
 94 Cu   -0.00364    0.01286   -0.00805
 95 Cu   -0.01708   -0.00145    0.00396
 96 Cu   -0.01532    0.01621    0.02975
 97 Cu   -0.01416   -0.01387    0.02558
 98 Cu    0.01592    0.02710   -0.01359
 99 Cu   -0.01848    0.04285    0.03416
100 Cu   -0.00392   -0.04775    0.05015
101 Cu    0.10583   -0.03093   -0.04998
102 Cu    0.01785    0.02990   -0.00776
103 Cu   -0.02126    0.02397    0.05578
104 Cu   -0.01949    0.00533    0.02717
105 Cu    0.00359    0.00817    0.00828
106 Cu    0.02863   -0.02142   -0.09062
107 Cu    0.04187    0.06563    0.00130
108 Cl    0.07538    0.09448   -0.08352
109 Cl   -0.01600    0.11140   -0.00979
110 Cl    0.00836   -0.11240   -0.05370
111 Cl   -0.04080    0.16997    0.00678
112 Cl    0.09029   -0.00889    0.09524
113 Cl    0.00940   -0.09626    0.00670
114 Cl    0.11535   -0.24027    0.00118
115 Cl   -0.24764   -0.04538   -0.01780
116 Cl   -0.03528   -0.02968   -0.06701
117 Cl   -0.03861    0.10617   -0.12402
118 Cl   -0.02611    0.22433    0.04119
119 Cl    0.16618   -0.23637    0.11389
120 Cl   -0.12573   -0.16434    0.11679
121 Cl    0.26103    0.30234    0.27872
122 Cl    0.01199   -0.06412    0.08079
123 Cl    0.03470    0.07368    0.00949
124 Cl   -0.04070    0.10146    0.05650
125 Cl   -0.05916    0.08137    0.10748
126 Cl    0.39281   -0.17129    0.11110
127 Cl   -0.18847   -0.02219    0.01028

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.855837   -0.011727    9.933832    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.188373    2.275816   10.001767    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.222107   -0.022255    9.969834    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.536690    2.256989    9.941653    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.875978    3.024674   12.091891    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.569414    0.749112   12.061538    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.493881    3.025020   12.141690    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204623    0.747193   12.091204    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.501773    1.506032   14.268588    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817418    3.785398   14.261222    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.888454    1.509584   14.218045    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201812    3.772660   14.253292    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890198    0.005048   16.386903    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204162    2.268294   16.380550    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273482   -0.011152   16.384949    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586332    2.268773   16.397110    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.921601    3.039317   18.501209    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.565722    0.749623   18.519417    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.519127    3.016993   18.577124    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.214989    0.760861   18.495035    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.411394    1.473590   20.695229    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.827769    3.746324   20.773669    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.877956    1.513691   20.529738    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.165519    3.747611   20.752392    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.463213    4.543435   10.074074    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.852163    4.508121   10.019121    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.187950    5.290954   12.142297    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.820918    5.315286   12.124639    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131897    6.049456   14.259117    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515815    6.048064   14.251278    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507174    4.529437   16.401437    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.899205    4.534678   16.362225    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.192862    5.264032   18.539938    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.802919    5.271733   18.530031    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.072660    6.045624   20.560935    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509712    6.076042   20.625079    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.485772   -0.010431    9.998142    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.751916    2.285305   10.060041    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123269    3.023107   12.135584    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.800864    0.754530   12.131580    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125501    1.510806   14.259441    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434823    3.780153   14.252095    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.515079   -0.002282   16.400333    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817735    2.268390   16.405215    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.124915    3.024542   18.565409    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.823713    0.754886   18.582407    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.184587    1.500942   20.701361    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.426883    3.840467   20.668678    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.058154    4.550488   10.038057    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438481    5.284234   12.098337    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741134    6.042598   14.254939    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124577    4.535016   16.400648    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.449200    5.288659   18.537123    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.698269    6.059629   20.742548    ( 0.0000,  0.0000,  0.0000)
  54 Cu    10.747959    0.027160    9.948678    ( 0.0000,  0.0000,  0.0000)
  55 Cu    12.066229    2.282948    9.980028    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.140698    0.016714   10.008615    ( 0.0000,  0.0000,  0.0000)
  57 Cu     9.439865    2.276082    9.985908    ( 0.0000,  0.0000,  0.0000)
  58 Cu    10.741484    3.025531   12.096570    ( 0.0000,  0.0000,  0.0000)
  59 Cu     9.445755    0.766294   12.111232    ( 0.0000,  0.0000,  0.0000)
  60 Cu    13.371601    3.034660   12.128695    ( 0.0000,  0.0000,  0.0000)
  61 Cu    12.060082    0.777089   12.103300    ( 0.0000,  0.0000,  0.0000)
  62 Cu    13.370458    1.514621   14.280774    ( 0.0000,  0.0000,  0.0000)
  63 Cu    14.680955    3.777369   14.259566    ( 0.0000,  0.0000,  0.0000)
  64 Cu    10.754258    1.509443   14.257407    ( 0.0000,  0.0000,  0.0000)
  65 Cu    12.051354    3.780474   14.245456    ( 0.0000,  0.0000,  0.0000)
  66 Cu    10.742438   -0.006942   16.401786    ( 0.0000,  0.0000,  0.0000)
  67 Cu    12.049224    2.275836   16.412830    ( 0.0000,  0.0000,  0.0000)
  68 Cu     8.123361    0.000317   16.412089    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.438163    2.270692   16.402125    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.756810    3.025857   18.588456    ( 0.0000,  0.0000,  0.0000)
  71 Cu     9.448861    0.756990   18.553540    ( 0.0000,  0.0000,  0.0000)
  72 Cu    13.361529    3.026361   18.611623    ( 0.0000,  0.0000,  0.0000)
  73 Cu    12.051695    0.757515   18.529663    ( 0.0000,  0.0000,  0.0000)
  74 Cu    13.382306    1.449674   20.688428    ( 0.0000,  0.0000,  0.0000)
  75 Cu    14.766145    3.762376   20.852030    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.815668    1.474619   20.695324    ( 0.0000,  0.0000,  0.0000)
  77 Cu    12.057174    3.801054   20.736582    ( 0.0000,  0.0000,  0.0000)
  78 Cu    13.364864    4.600279    9.934744    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.756290    4.555805    9.920797    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.043277    5.296945   12.086963    ( 0.0000,  0.0000,  0.0000)
  81 Cu    14.674444    5.300203   12.087571    ( 0.0000,  0.0000,  0.0000)
  82 Cu    15.979346    6.043485   14.252389    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.360776    6.041062   14.252567    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.351660    4.533155   16.414920    ( 0.0000,  0.0000,  0.0000)
  85 Cu    10.743591    4.533448   16.405524    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.045790    5.292033   18.593305    ( 0.0000,  0.0000,  0.0000)
  87 Cu    14.665579    5.247960   18.547436    ( 0.0000,  0.0000,  0.0000)
  88 Cu    16.036122    5.969076   20.521945    ( 0.0000,  0.0000,  0.0000)
  89 Cu    13.445709    6.042890   20.652243    ( 0.0000,  0.0000,  0.0000)
  90 Cu    13.299921   -0.003827   10.021253    ( 0.0000,  0.0000,  0.0000)
  91 Cu    14.609384    2.236289   10.080413    ( 0.0000,  0.0000,  0.0000)
  92 Cu    16.000773    3.008101   12.125928    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.673427    0.750060   12.139805    ( 0.0000,  0.0000,  0.0000)
  94 Cu    15.987509    1.506124   14.270829    ( 0.0000,  0.0000,  0.0000)
  95 Cu    17.292489    3.775293   14.256424    ( 0.0000,  0.0000,  0.0000)
  96 Cu    13.359032   -0.005068   16.389830    ( 0.0000,  0.0000,  0.0000)
  97 Cu    14.662382    2.271969   16.419033    ( 0.0000,  0.0000,  0.0000)
  98 Cu    15.955720    3.006512   18.553788    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.665144    0.743844   18.535091    ( 0.0000,  0.0000,  0.0000)
 100 Cu    16.021229    1.534007   20.704719    ( 0.0000,  0.0000,  0.0000)
 101 Cu    17.336932    3.787788   20.541906    ( 0.0000,  0.0000,  0.0000)
 102 Cu    15.938571    4.525808    9.982376    ( 0.0000,  0.0000,  0.0000)
 103 Cu    17.264230    5.276984   12.115150    ( 0.0000,  0.0000,  0.0000)
 104 Cu    18.591908    6.041617   14.244545    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.978577    4.528862   16.397682    ( 0.0000,  0.0000,  0.0000)
 106 Cu    17.310360    5.278993   18.492522    ( 0.0000,  0.0000,  0.0000)
 107 Cu    18.593090    6.000591   20.637829    ( 0.0000,  0.0000,  0.0000)
 108 Cl     3.372377    1.625093   22.668001    ( 0.0000,  0.0000,  0.0000)
 109 Cl     6.756030    1.874833   22.505444    ( 0.0000,  0.0000,  0.0000)
 110 Cl     5.390996    4.712598   22.501344    ( 0.0000,  0.0000,  0.0000)
 111 Cl     8.239169   -1.007040   22.524304    ( 0.0000,  0.0000,  0.0000)
 112 Cl    11.573634   -0.131350   22.562480    ( 0.0000,  0.0000,  0.0000)
 113 Cl     9.941686    2.556554   22.522831    ( 0.0000,  0.0000,  0.0000)
 114 Cl    13.332932    2.938843   22.520792    ( 0.0000,  0.0000,  0.0000)
 115 Cl    16.641528    3.608749   22.653626    ( 0.0000,  0.0000,  0.0000)
 116 Cl    15.188013    0.316503   22.525403    ( 0.0000,  0.0000,  0.0000)
 117 Cl     8.834111    5.509103   22.573490    ( 0.0000,  0.0000,  0.0000)
 118 Cl    15.736361    2.888835    8.165731    ( 0.0000,  0.0000,  0.0000)
 119 Cl    12.275268    3.315053    7.964677    ( 0.0000,  0.0000,  0.0000)
 120 Cl    13.740326    5.532786    7.489065    ( 0.0000,  0.0000,  0.0000)
 121 Cl    11.223690    0.753506    7.762694    ( 0.0000,  0.0000,  0.0000)
 122 Cl     7.719944    1.406201    8.090210    ( 0.0000,  0.0000,  0.0000)
 123 Cl     9.065677    3.729828    8.080793    ( 0.0000,  0.0000,  0.0000)
 124 Cl     5.821919    4.595942    7.906866    ( 0.0000,  0.0000,  0.0000)
 125 Cl     2.700723    5.977344    8.143147    ( 0.0000,  0.0000,  0.0000)
 126 Cl     3.072379    1.515246    8.098651    ( 0.0000,  0.0000,  0.0000)
 127 Cl     9.889817    6.238536    7.813657    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.702014    0.000000    0.000000    90     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:  15.702014   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:58:06 -8911.691497  -2.06
iter:   2 23:04:35 -8912.394410  -2.52  -2.26
iter:   3 23:11:03 -8909.625038  -3.03  -2.15
iter:   4 23:17:32 -8909.427703  -3.79  -2.61
iter:   5 23:24:00 -8909.310513c -4.31  -2.70
iter:   6 23:30:28 -8909.306280c -3.77  -2.86
iter:   7 23:36:55 -8909.262087c -4.47  -3.00
iter:   8 23:43:25 -8909.262351c -5.10  -3.26
iter:   9 23:49:54 -8909.262548c -4.81  -3.31
iter:  10 23:56:24 -8909.263085c -5.36  -3.50
iter:  11 00:02:53 -8909.260379c -5.53  -3.63
iter:  12 00:09:22 -8909.259594c -6.45  -3.69
iter:  13 00:15:51 -8909.258529c -5.59  -3.73
iter:  14 00:22:20 -8909.257859c -6.06  -3.93
iter:  15 00:28:47 -8909.258054c -6.54  -4.08c
iter:  16 00:35:14 -8909.258151c -6.77  -4.15c
iter:  17 00:41:44 -8909.258088c -7.43c -4.28c

Converged after 17 iterations.

Dipole moment: (24.253258, 5.030894, -0.297203) |e|*Ang

Energy contributions relative to reference atoms: (reference = -5113415.786755)

Kinetic:       +1000.876169
Potential:     -1057.407587
External:        +0.000000
XC:            -8850.935602
Entropy (-ST):   -1.124340
Local:           -1.228898
--------------------------
Free energy:   -8909.820258
Extrapolated:  -8909.258088

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   662      0.35506    1.13878
  0   663      0.39820    0.92412
  0   664      0.41323    0.85000
  0   665      0.44994    0.67725

  1   662      0.22496    1.65852
  1   663      0.26638    1.52491
  1   664      0.35669    1.13077
  1   665      0.40219    0.90432


Fermi level: 0.38300

No gap

Forces in eV/Ang:
  0 Cu   -0.05982   -0.10115   -0.04705
  1 Cu    0.04388    0.08964   -0.01104
  2 Cu    0.05722    0.02941    0.01044
  3 Cu    0.06858   -0.02574    0.00493
  4 Cu    0.02068    0.02528   -0.00381
  5 Cu   -0.03656   -0.03281    0.01412
  6 Cu    0.00166   -0.05333   -0.11647
  7 Cu    0.01392   -0.01947    0.00869
  8 Cu    0.03043    0.02148   -0.00094
  9 Cu   -0.01437   -0.01367    0.03989
 10 Cu    0.01151   -0.00907    0.00328
 11 Cu    0.00998    0.00319    0.02523
 12 Cu    0.00957   -0.00671   -0.02951
 13 Cu   -0.01726   -0.00278    0.02266
 14 Cu   -0.01639    0.01869    0.04278
 15 Cu    0.00629   -0.00066   -0.00051
 16 Cu   -0.00235   -0.01827    0.00574
 17 Cu    0.00286   -0.02450    0.01988
 18 Cu   -0.02178   -0.02186   -0.01700
 19 Cu    0.00831   -0.03166    0.02300
 20 Cu    0.02857   -0.02691   -0.00341
 21 Cu   -0.03568    0.02925   -0.00661
 22 Cu   -0.05345   -0.08143   -0.02844
 23 Cu   -0.05073   -0.02860   -0.02891
 24 Cu    0.00574   -0.05174    0.07844
 25 Cu   -0.00359   -0.02857   -0.04970
 26 Cu   -0.00431   -0.01349   -0.02407
 27 Cu    0.02338   -0.02552   -0.08473
 28 Cu    0.00590   -0.02087   -0.00724
 29 Cu   -0.01266   -0.01387    0.01555
 30 Cu   -0.00561    0.00152    0.01834
 31 Cu   -0.01926   -0.01352    0.00463
 32 Cu    0.02342   -0.00838   -0.02342
 33 Cu    0.01947    0.00281    0.00407
 34 Cu   -0.04884    0.03111   -0.11480
 35 Cu    0.02121   -0.00450    0.03970
 36 Cu   -0.02439   -0.00455    0.06449
 37 Cu   -0.03416   -0.01858   -0.07738
 38 Cu   -0.01663   -0.00480    0.03715
 39 Cu    0.02063    0.00498    0.00462
 40 Cu    0.02028   -0.02863    0.02834
 41 Cu    0.03130    0.00103    0.03977
 42 Cu    0.02305   -0.00095   -0.01818
 43 Cu    0.01982   -0.01773    0.03144
 44 Cu   -0.00850    0.02231    0.03005
 45 Cu   -0.00590    0.01642    0.00512
 46 Cu    0.02390   -0.01778   -0.00956
 47 Cu    0.00469   -0.06068    0.02511
 48 Cu   -0.01314    0.01460   -0.04407
 49 Cu    0.00498   -0.00911    0.00804
 50 Cu    0.04303   -0.02397    0.00670
 51 Cu    0.01774   -0.00551    0.00480
 52 Cu    0.00483    0.00680    0.01165
 53 Cu    0.00067    0.02393   -0.03303
 54 Cu    0.00098   -0.04899    0.15228
 55 Cu   -0.05167   -0.12473    0.29425
 56 Cu   -0.06501   -0.01547   -0.00064
 57 Cu   -0.04702    0.02317   -0.00987
 58 Cu   -0.02148    0.02356   -0.00212
 59 Cu   -0.01781    0.02189   -0.05800
 60 Cu   -0.04858    0.03226   -0.02937
 61 Cu    0.02142   -0.00742   -0.06375
 62 Cu   -0.04745    0.00832   -0.02127
 63 Cu   -0.02667    0.02687   -0.01066
 64 Cu   -0.00698    0.00284   -0.00395
 65 Cu    0.00483    0.00124    0.02325
 66 Cu   -0.01286    0.00938    0.00979
 67 Cu   -0.00365    0.00224    0.02112
 68 Cu    0.00845   -0.00698    0.02565
 69 Cu   -0.00008   -0.00473    0.02164
 70 Cu   -0.01907   -0.00071   -0.02080
 71 Cu   -0.02431    0.00545   -0.00661
 72 Cu    0.02270   -0.02269    0.02881
 73 Cu    0.05327    0.03892   -0.01355
 74 Cu    0.05120    0.02721    0.09166
 75 Cu   -0.01946    0.04576   -0.02393
 76 Cu    0.02955   -0.02636   -0.04159
 77 Cu    0.00952    0.02204    0.01810
 78 Cu   -0.03735   -0.02802   -0.17299
 79 Cu   -0.04222   -0.00145   -0.03562
 80 Cu    0.01460   -0.00915   -0.10278
 81 Cu   -0.05836    0.00406   -0.09821
 82 Cu   -0.03621    0.03156   -0.02342
 83 Cu    0.00537    0.00062   -0.00496
 84 Cu   -0.00879   -0.01414    0.00029
 85 Cu    0.02146   -0.01096    0.01963
 86 Cu   -0.00706   -0.00682   -0.02352
 87 Cu   -0.03801    0.00240   -0.05581
 88 Cu   -0.05039    0.17158    0.08910
 89 Cu   -0.00666   -0.03479   -0.01074
 90 Cu    0.00390   -0.00492   -0.03817
 91 Cu    0.06933   -0.01118   -0.02724
 92 Cu   -0.04805    0.03029    0.00405
 93 Cu   -0.07214    0.03227   -0.02777
 94 Cu   -0.02136    0.01225   -0.00864
 95 Cu   -0.01948   -0.00526   -0.00299
 96 Cu   -0.01096    0.02439   -0.00781
 97 Cu   -0.00782   -0.00347   -0.01244
 98 Cu    0.02106   -0.01145    0.01743
 99 Cu   -0.01025    0.06810    0.05280
100 Cu    0.00702   -0.06856    0.06074
101 Cu    0.00200   -0.09088    0.10144
102 Cu    0.05236   -0.04217    0.01480
103 Cu   -0.01645    0.02179    0.02097
104 Cu   -0.01650    0.02050    0.01595
105 Cu   -0.00813    0.00174   -0.01887
106 Cu    0.01897   -0.00113   -0.08418
107 Cu   -0.02792   -0.02686   -0.19581
108 Cl    0.21896   -0.02477   -0.08788
109 Cl    0.02940    0.02028    0.04358
110 Cl    0.07182   -0.00659   -0.00483
111 Cl   -0.01816    0.16826    0.11052
112 Cl    0.09134   -0.02281   -0.07490
113 Cl   -0.06429    0.01002    0.07557
114 Cl    0.01564   -0.21425    0.05622
115 Cl   -0.25182    0.05229   -0.21242
116 Cl   -0.04462    0.18516    0.12225
117 Cl    0.01125    0.00825    0.04822
118 Cl    0.03447    0.14098   -0.04427
119 Cl    0.22639    0.18367   -0.13322
120 Cl   -0.26725   -0.40357    0.19042
121 Cl    0.27153    0.29447    0.09398
122 Cl   -0.04128   -0.01526    0.10950
123 Cl    0.06198    0.01198    0.04259
124 Cl    0.04930    0.06489   -0.01572
125 Cl   -0.06859    0.05461    0.08224
126 Cl    0.13341   -0.07401    0.08497
127 Cl   -0.05331    0.01673   -0.11120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.848171   -0.018420    9.927964    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.183140    2.276168    9.994694    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.220101   -0.020744    9.973056    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.545169    2.251646    9.949198    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.877353    3.023032   12.096972    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.565359    0.746175   12.064710    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.492415    3.022484   12.132619    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207748    0.744166   12.090665    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.505609    1.506735   14.266927    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817252    3.783496   14.270302    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890578    1.507365   14.219016    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201463    3.774092   14.257916    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891201    0.003340   16.378512    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204593    2.269082   16.378826    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270992   -0.010685   16.386780    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586501    2.269448   16.392293    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.919502    3.037878   18.498284    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.567641    0.747301   18.514595    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.517503    3.015096   18.578955    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.214309    0.757381   18.489635    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.410517    1.466847   20.693813    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.818471    3.750263   20.781973    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.874154    1.505329   20.524952    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.156351    3.741029   20.751229    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.464726    4.532191   10.080005    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.849246    4.508584   10.019087    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.185729    5.290087   12.142070    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.819572    5.310878   12.120815    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.133785    6.048142   14.256813    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513318    6.046983   14.253936    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504938    4.528614   16.403458    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897047    4.534069   16.362045    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.194055    5.261249   18.537285    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.803129    5.269023   18.524720    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.068213    6.039973   20.546084    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.513964    6.071809   20.627281    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.484529   -0.011704    9.996250    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.753284    2.278475   10.053662    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.124181    3.020117   12.143927    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.803995    0.752452   12.130417    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127076    1.507044   14.261239    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438614    3.780877   14.255077    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.518794   -0.002584   16.397479    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819939    2.266542   16.412058    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126629    3.026084   18.571625    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.825660    0.756345   18.586208    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.186172    1.503548   20.705640    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.423706    3.839268   20.676225    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.063113    4.546387   10.037248    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440564    5.284781   12.097565    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745657    6.039947   14.256394    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127029    4.533671   16.399950    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.451983    5.290003   18.533514    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.697912    6.068926   20.745307    ( 0.0000,  0.0000,  0.0000)
  54 Cu    10.742765    0.022036    9.937333    ( 0.0000,  0.0000,  0.0000)
  55 Cu    12.056209    2.265472   10.011539    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.131426    0.015550   10.003628    ( 0.0000,  0.0000,  0.0000)
  57 Cu     9.430748    2.284087    9.984553    ( 0.0000,  0.0000,  0.0000)
  58 Cu    10.740959    3.029654   12.094660    ( 0.0000,  0.0000,  0.0000)
  59 Cu     9.446928    0.766178   12.099115    ( 0.0000,  0.0000,  0.0000)
  60 Cu    13.364239    3.041243   12.120329    ( 0.0000,  0.0000,  0.0000)
  61 Cu    12.054266    0.777199   12.087001    ( 0.0000,  0.0000,  0.0000)
  62 Cu    13.365117    1.515684   14.277346    ( 0.0000,  0.0000,  0.0000)
  63 Cu    14.677750    3.781483   14.256036    ( 0.0000,  0.0000,  0.0000)
  64 Cu    10.752785    1.510111   14.257424    ( 0.0000,  0.0000,  0.0000)
  65 Cu    12.052170    3.780771   14.248686    ( 0.0000,  0.0000,  0.0000)
  66 Cu    10.740585   -0.006476   16.402903    ( 0.0000,  0.0000,  0.0000)
  67 Cu    12.047907    2.276259   16.417575    ( 0.0000,  0.0000,  0.0000)
  68 Cu     8.125022    0.000061   16.418331    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.438647    2.269999   16.408599    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.755040    3.025586   18.593474    ( 0.0000,  0.0000,  0.0000)
  71 Cu     9.446580    0.756977   18.557320    ( 0.0000,  0.0000,  0.0000)
  72 Cu    13.363697    3.021228   18.619546    ( 0.0000,  0.0000,  0.0000)
  73 Cu    12.056894    0.762913   18.526372    ( 0.0000,  0.0000,  0.0000)
  74 Cu    13.390283    1.460298   20.713345    ( 0.0000,  0.0000,  0.0000)
  75 Cu    14.770036    3.771175   20.851997    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.818962    1.466104   20.695075    ( 0.0000,  0.0000,  0.0000)
  77 Cu    12.051971    3.803663   20.738416    ( 0.0000,  0.0000,  0.0000)
  78 Cu    13.356605    4.600776    9.893956    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.748665    4.557097    9.911224    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.049051    5.294437   12.072524    ( 0.0000,  0.0000,  0.0000)
  81 Cu    14.666155    5.305665   12.065350    ( 0.0000,  0.0000,  0.0000)
  82 Cu    15.975356    6.047415   14.249177    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.362080    6.040702   14.251306    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.350235    4.531832   16.419053    ( 0.0000,  0.0000,  0.0000)
  85 Cu    10.746921    4.531140   16.410138    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.044700    5.291523   18.596715    ( 0.0000,  0.0000,  0.0000)
  87 Cu    14.660232    5.245795   18.538898    ( 0.0000,  0.0000,  0.0000)
  88 Cu    16.032174    5.990474   20.520502    ( 0.0000,  0.0000,  0.0000)
  89 Cu    13.442908    6.040382   20.653808    ( 0.0000,  0.0000,  0.0000)
  90 Cu    13.304218   -0.009913   10.012670    ( 0.0000,  0.0000,  0.0000)
  91 Cu    14.609736    2.237750   10.077970    ( 0.0000,  0.0000,  0.0000)
  92 Cu    15.990316    3.013897   12.126200    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.661374    0.754774   12.138644    ( 0.0000,  0.0000,  0.0000)
  94 Cu    15.985254    1.507893   14.269102    ( 0.0000,  0.0000,  0.0000)
  95 Cu    17.289858    3.774846   14.256446    ( 0.0000,  0.0000,  0.0000)
  96 Cu    13.356811   -0.002112   16.391770    ( 0.0000,  0.0000,  0.0000)
  97 Cu    14.660222    2.271007   16.420391    ( 0.0000,  0.0000,  0.0000)
  98 Cu    15.958489    3.008483   18.552716    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.664028    0.750181   18.543315    ( 0.0000,  0.0000,  0.0000)
 100 Cu    16.024110    1.530493   20.710540    ( 0.0000,  0.0000,  0.0000)
 101 Cu    17.341721    3.784921   20.553217    ( 0.0000,  0.0000,  0.0000)
 102 Cu    15.942186    4.529422    9.983394    ( 0.0000,  0.0000,  0.0000)
 103 Cu    17.259929    5.280096   12.121665    ( 0.0000,  0.0000,  0.0000)
 104 Cu    18.588581    6.043850   14.248367    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.977879    4.529791   16.395776    ( 0.0000,  0.0000,  0.0000)
 106 Cu    17.315547    5.277687   18.478493    ( 0.0000,  0.0000,  0.0000)
 107 Cu    18.595601    6.003677   20.624700    ( 0.0000,  0.0000,  0.0000)
 108 Cl     3.394243    1.643357   22.654102    ( 0.0000,  0.0000,  0.0000)
 109 Cl     6.757140    1.893740   22.509458    ( 0.0000,  0.0000,  0.0000)
 110 Cl     5.390021    4.700813   22.499937    ( 0.0000,  0.0000,  0.0000)
 111 Cl     8.236762   -0.986681   22.534130    ( 0.0000,  0.0000,  0.0000)
 112 Cl    11.595029   -0.142387   22.551721    ( 0.0000,  0.0000,  0.0000)
 113 Cl     9.937508    2.546788   22.528763    ( 0.0000,  0.0000,  0.0000)
 114 Cl    13.334237    2.919572   22.527035    ( 0.0000,  0.0000,  0.0000)
 115 Cl    16.597067    3.605154   22.625972    ( 0.0000,  0.0000,  0.0000)
 116 Cl    15.190521    0.308774   22.528036    ( 0.0000,  0.0000,  0.0000)
 117 Cl     8.838460    5.518483   22.572819    ( 0.0000,  0.0000,  0.0000)
 118 Cl    15.741867    2.923061    8.171503    ( 0.0000,  0.0000,  0.0000)
 119 Cl    12.320516    3.300725    7.960842    ( 0.0000,  0.0000,  0.0000)
 120 Cl    13.736100    5.525584    7.527358    ( 0.0000,  0.0000,  0.0000)
 121 Cl    11.240836    0.770722    7.806477    ( 0.0000,  0.0000,  0.0000)
 122 Cl     7.726378    1.394274    8.103698    ( 0.0000,  0.0000,  0.0000)
 123 Cl     9.075866    3.730117    8.081382    ( 0.0000,  0.0000,  0.0000)
 124 Cl     5.818169    4.616344    7.904262    ( 0.0000,  0.0000,  0.0000)
 125 Cl     2.690723    5.991105    8.150584    ( 0.0000,  0.0000,  0.0000)
 126 Cl     3.127668    1.487100    8.102039    ( 0.0000,  0.0000,  0.0000)
 127 Cl     9.859016    6.246447    7.803617    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.702014    0.000000    0.000000    90     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:  15.702014   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:52:13 -8910.423395  -2.54
iter:   2 00:58:41 -8910.791875  -2.86  -2.42
iter:   3 01:05:12 -8909.556023  -3.33  -2.33
iter:   4 01:11:41 -8909.443533  -4.17  -2.80
iter:   5 01:18:10 -8909.390988c -4.88  -2.90
iter:   6 01:24:39 -8909.365378c -4.07  -3.07
iter:   7 01:31:06 -8909.364707c -5.28  -3.35
iter:   8 01:37:34 -8909.365157c -5.19  -3.42
iter:   9 01:44:03 -8909.364360c -5.63  -3.60
iter:  10 01:50:32 -8909.363881c -5.72  -3.69
iter:  11 01:57:10 -8909.363602c -6.25  -3.89
iter:  12 02:03:50 -8909.363377c -6.59  -4.03c
iter:  13 02:10:25 -8909.363513c -6.42  -4.13c
iter:  14 02:17:15 -8909.363422c -7.21  -4.24c
iter:  15 02:24:12 -8909.363353c -7.40  -4.39c
iter:  16 02:31:18 -8909.363494c -7.11  -4.49c
iter:  17 02:38:14 -8909.363467c -7.36  -4.67c
iter:  18 02:45:01 -8909.363437c -7.99c -4.80c

Converged after 18 iterations.

Dipole moment: (24.312060, 6.911836, -0.277674) |e|*Ang

Energy contributions relative to reference atoms: (reference = -5113415.786755)

Kinetic:       +1003.239472
Potential:     -1059.251729
External:        +0.000000
XC:            -8851.507680
Entropy (-ST):   -1.118290
Local:           -1.284355
--------------------------
Free energy:   -8909.922582
Extrapolated:  -8909.363437

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   662      0.36456    1.12812
  0   663      0.40654    0.91912
  0   664      0.42297    0.83819
  0   665      0.46000    0.66505

  1   662      0.23680    1.64554
  1   663      0.27398    1.52392
  1   664      0.36589    1.12159
  1   665      0.41170    0.89355


Fermi level: 0.39033

No gap

Forces in eV/Ang:
  0 Cu   -0.04859   -0.12674   -0.01183
  1 Cu    0.09284    0.10609    0.07595
  2 Cu    0.08041    0.01651    0.02285
  3 Cu    0.01721   -0.00572   -0.02606
  4 Cu    0.00051    0.02899   -0.02520
  5 Cu   -0.02876   -0.01764    0.00534
  6 Cu    0.01148   -0.05954   -0.05443
  7 Cu   -0.01573   -0.01146   -0.00244
  8 Cu    0.02475    0.01911   -0.00272
  9 Cu   -0.01733   -0.01135   -0.00636
 10 Cu    0.00568   -0.00288   -0.01290
 11 Cu    0.01608   -0.00518   -0.01123
 12 Cu    0.00796   -0.00448    0.00012
 13 Cu   -0.01222   -0.01523    0.02837
 14 Cu   -0.01564    0.02311    0.04324
 15 Cu   -0.00160   -0.01212    0.01387
 16 Cu   -0.00416   -0.02094    0.02420
 17 Cu   -0.01393   -0.02788    0.03196
 18 Cu   -0.01616   -0.02241   -0.01920
 19 Cu    0.01479   -0.01676    0.01269
 20 Cu    0.03307   -0.00239    0.02911
 21 Cu    0.00594   -0.00310   -0.03947
 22 Cu   -0.04560   -0.07099   -0.06380
 23 Cu   -0.01712   -0.01669   -0.02477
 24 Cu   -0.00167   -0.01106   -0.01124
 25 Cu    0.02084   -0.04718   -0.01898
 26 Cu   -0.01648   -0.00526   -0.00688
 27 Cu    0.02928   -0.01610   -0.05115
 28 Cu    0.00485   -0.02444   -0.01642
 29 Cu   -0.00690   -0.01628   -0.01064
 30 Cu    0.00478    0.00162    0.01581
 31 Cu   -0.00765   -0.01156   -0.01648
 32 Cu    0.02794    0.00194   -0.01455
 33 Cu    0.00483    0.00282    0.00089
 34 Cu    0.00549    0.01559   -0.02328
 35 Cu   -0.01402   -0.00765    0.01977
 36 Cu   -0.03734   -0.00642    0.05625
 37 Cu   -0.05695    0.02341   -0.02788
 38 Cu   -0.03543    0.01157    0.00903
 39 Cu    0.01391    0.00295    0.01369
 40 Cu    0.02478   -0.01961    0.03009
 41 Cu    0.02067   -0.00663    0.03532
 42 Cu    0.01612   -0.00106   -0.01756
 43 Cu    0.01527   -0.01102    0.01621
 44 Cu   -0.02323    0.02823    0.02711
 45 Cu   -0.01666    0.01466   -0.00300
 46 Cu    0.01646   -0.01816    0.01029
 47 Cu    0.01989   -0.03849    0.03463
 48 Cu   -0.05507    0.02294   -0.02436
 49 Cu    0.00423   -0.01458    0.01365
 50 Cu    0.04158   -0.02067   -0.01403
 51 Cu    0.01578   -0.00253    0.01307
 52 Cu    0.00747   -0.00645    0.02962
 53 Cu   -0.00489   -0.03042   -0.02056
 54 Cu   -0.03405   -0.07775    0.22346
 55 Cu   -0.01584    0.02510    0.06041
 56 Cu   -0.04302   -0.03890    0.01969
 57 Cu   -0.02347   -0.01766   -0.01284
 58 Cu   -0.05053    0.02743    0.04148
 59 Cu   -0.02842    0.03381    0.00008
 60 Cu   -0.01946    0.03350    0.00451
 61 Cu    0.02957   -0.04543    0.05620
 62 Cu   -0.03984    0.01939   -0.02155
 63 Cu   -0.02998    0.01879   -0.01741
 64 Cu   -0.00760    0.00379   -0.02285
 65 Cu    0.00371    0.00500   -0.00315
 66 Cu   -0.00898    0.01125   -0.00234
 67 Cu    0.00234    0.00428    0.00122
 68 Cu    0.00569   -0.01367    0.00572
 69 Cu   -0.00346   -0.00134    0.00235
 70 Cu   -0.01145   -0.00025   -0.01889
 71 Cu   -0.00225    0.00288   -0.00716
 72 Cu    0.01375    0.00893    0.02887
 73 Cu    0.03626    0.01852    0.01260
 74 Cu    0.03203   -0.04561   -0.01618
 75 Cu   -0.06188    0.03409   -0.04419
 76 Cu    0.00300    0.04799   -0.02357
 77 Cu    0.04344    0.01006    0.06345
 78 Cu   -0.02940   -0.05490   -0.12324
 79 Cu   -0.02579   -0.02791   -0.02842
 80 Cu   -0.01089   -0.00352   -0.07277
 81 Cu   -0.04635   -0.01777   -0.02885
 82 Cu   -0.03940    0.02238   -0.03189
 83 Cu   -0.00183    0.00151   -0.02941
 84 Cu   -0.00575   -0.01814   -0.02368
 85 Cu    0.01169   -0.00259    0.00752
 86 Cu   -0.00534   -0.01521   -0.02206
 87 Cu    0.00638    0.02882    0.00997
 88 Cu    0.03736    0.01731   -0.15069
 89 Cu   -0.02611   -0.04456   -0.00312
 90 Cu   -0.04387    0.03874    0.03227
 91 Cu    0.06712   -0.01443   -0.03784
 92 Cu   -0.01119    0.00914    0.00507
 93 Cu   -0.03682    0.01992   -0.02857
 94 Cu   -0.02825    0.00725   -0.00965
 95 Cu   -0.01612   -0.00164   -0.01207
 96 Cu   -0.00320    0.02763   -0.03308
 97 Cu   -0.00313    0.00583   -0.02234
 98 Cu    0.02539   -0.01926    0.03198
 99 Cu    0.00155    0.05369    0.02861
100 Cu    0.00595   -0.05599    0.03575
101 Cu    0.01908   -0.02215   -0.12225
102 Cu    0.04990   -0.06955    0.01688
103 Cu   -0.01003    0.01018   -0.01116
104 Cu   -0.01023    0.02055   -0.00533
105 Cu   -0.01954   -0.00601   -0.03772
106 Cu   -0.03362    0.00564    0.03785
107 Cu   -0.03452   -0.02289   -0.15230
108 Cl    0.15100    0.02978   -0.04275
109 Cl    0.03870   -0.03002    0.00503
110 Cl    0.04868    0.06572    0.01560
111 Cl    0.04938    0.08819    0.07063
112 Cl    0.01432    0.07377    0.14687
113 Cl   -0.02157   -0.00268    0.03440
114 Cl   -0.06856   -0.05439    0.07335
115 Cl   -0.21759   -0.04183    0.00338
116 Cl   -0.04719    0.12198    0.08261
117 Cl   -0.01702    0.01324   -0.03488
118 Cl    0.18117    0.05659   -0.03951
119 Cl    0.10720    0.08953   -0.03026
120 Cl   -0.26643   -0.32148    0.14684
121 Cl    0.29056    0.32786   -0.02240
122 Cl   -0.03894   -0.00217    0.04492
123 Cl    0.08935   -0.02586    0.02496
124 Cl    0.05380    0.06727    0.05241
125 Cl    0.00649    0.02540   -0.00020
126 Cl   -0.00418   -0.01465    0.00788
127 Cl   -0.02371    0.04551   -0.12872

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.834417   -0.039102    9.919505    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.187212    2.287124    9.997232    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.225286   -0.018837    9.979012    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.552511    2.245879    9.953710    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.877483    3.023883   12.098539    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.558027    0.741841   12.067020    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.491633    3.013927   12.120749    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207529    0.740112   12.088848    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512028    1.509044   14.264503    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815231    3.780480   14.277435    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893261    1.504708   14.216770    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202934    3.774674   14.259601    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893023    0.001017   16.369856    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204377    2.267823   16.379158    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266450   -0.007949   16.392508    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586041    2.268493   16.388438    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.916919    3.034403   18.497107    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.567507    0.741379   18.511998    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.514488    3.010735   18.579633    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215368    0.752230   18.482773    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.409787    1.459905   20.698311    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.809557    3.752136   20.789279    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.866393    1.488953   20.508579    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.145980    3.731650   20.750032    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.463841    4.520242   10.084281    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.848338    4.504105   10.018545    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.180907    5.288799   12.142013    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.820468    5.305303   12.113981    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.136532    6.044071   14.251578    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510173    6.044053   14.254000    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503181    4.527766   16.407174    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894289    4.532584   16.358377    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198962    5.257752   18.532201    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.802726    5.266019   18.517876    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.065123    6.034056   20.528683    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.514535    6.066008   20.630767    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.478581   -0.014717    9.993640    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.747849    2.274664   10.045767    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.120939    3.018422   12.153352    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.808954    0.750119   12.131396    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131598    1.501195   14.266012    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.444406    3.780718   14.261318    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.524484   -0.003203   16.392187    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.823770    2.263722   16.420949    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.125480    3.030733   18.581413    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.826207    0.759458   18.590226    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.191084    1.504136   20.713224    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.423006    3.836897   20.691018    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.061650    4.543563   10.033623    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443702    5.283109   12.098176    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.754867    6.034965   14.255107    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.131443    4.532092   16.400735    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.456306    5.290281   18.532384    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.697353    6.073340   20.750324    ( 0.0000,  0.0000,  0.0000)
  54 Cu    10.729757    0.006921    9.942899    ( 0.0000,  0.0000,  0.0000)
  55 Cu    12.045053    2.256482   10.040895    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.117847    0.009384   10.000103    ( 0.0000,  0.0000,  0.0000)
  57 Cu     9.418820    2.289877    9.980659    ( 0.0000,  0.0000,  0.0000)
  58 Cu    10.733282    3.037620   12.098424    ( 0.0000,  0.0000,  0.0000)
  59 Cu     9.444926    0.770440   12.087997    ( 0.0000,  0.0000,  0.0000)
  60 Cu    13.355740    3.052954   12.112292    ( 0.0000,  0.0000,  0.0000)
  61 Cu    12.050495    0.770777   12.079830    ( 0.0000,  0.0000,  0.0000)
  62 Cu    13.355488    1.519650   14.271358    ( 0.0000,  0.0000,  0.0000)
  63 Cu    14.670919    3.787778   14.249390    ( 0.0000,  0.0000,  0.0000)
  64 Cu    10.750351    1.511366   14.253841    ( 0.0000,  0.0000,  0.0000)
  65 Cu    12.053333    3.781944   14.250163    ( 0.0000,  0.0000,  0.0000)
  66 Cu    10.737859   -0.004887   16.403209    ( 0.0000,  0.0000,  0.0000)
  67 Cu    12.046765    2.277373   16.422455    ( 0.0000,  0.0000,  0.0000)
  68 Cu     8.127339   -0.001998   16.425375    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.438794    2.269359   16.415463    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.752503    3.025504   18.597801    ( 0.0000,  0.0000,  0.0000)
  71 Cu     9.444773    0.757408   18.560769    ( 0.0000,  0.0000,  0.0000)
  72 Cu    13.367250    3.018104   18.632724    ( 0.0000,  0.0000,  0.0000)
  73 Cu    12.065824    0.770512   18.523101    ( 0.0000,  0.0000,  0.0000)
  74 Cu    13.402992    1.463001   20.737595    ( 0.0000,  0.0000,  0.0000)
  75 Cu    14.768863    3.784635   20.850131    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.821387    1.464224   20.697956    ( 0.0000,  0.0000,  0.0000)
  77 Cu    12.052390    3.807763   20.752604    ( 0.0000,  0.0000,  0.0000)
  78 Cu    13.344755    4.595884    9.835026    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.737301    4.554828    9.895697    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.053218    5.291594   12.048922    ( 0.0000,  0.0000,  0.0000)
  81 Cu    14.652536    5.309176   12.039225    ( 0.0000,  0.0000,  0.0000)
  82 Cu    15.966544    6.053693   14.241471    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.362962    6.040415   14.245050    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.348034    4.528328   16.420513    ( 0.0000,  0.0000,  0.0000)
  85 Cu    10.751385    4.528601   16.415712    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.042751    5.288943   18.599315    ( 0.0000,  0.0000,  0.0000)
  87 Cu    14.656788    5.246123   18.532265    ( 0.0000,  0.0000,  0.0000)
  88 Cu    16.033719    6.008608   20.495792    ( 0.0000,  0.0000,  0.0000)
  89 Cu    13.436195    6.032529   20.659019    ( 0.0000,  0.0000,  0.0000)
  90 Cu    13.302398   -0.011913   10.008508    ( 0.0000,  0.0000,  0.0000)
  91 Cu    14.615163    2.237158   10.072583    ( 0.0000,  0.0000,  0.0000)
  92 Cu    15.979336    3.020121   12.126433    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.645570    0.761712   12.134331    ( 0.0000,  0.0000,  0.0000)
  94 Cu    15.979565    1.510231   14.266146    ( 0.0000,  0.0000,  0.0000)
  95 Cu    17.285521    3.774369   14.254566    ( 0.0000,  0.0000,  0.0000)
  96 Cu    13.354071    0.004001   16.389353    ( 0.0000,  0.0000,  0.0000)
  97 Cu    14.657409    2.271104   16.419576    ( 0.0000,  0.0000,  0.0000)
  98 Cu    15.963851    3.008509   18.554924    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.663350    0.762550   18.553674    ( 0.0000,  0.0000,  0.0000)
 100 Cu    16.027219    1.519866   20.722295    ( 0.0000,  0.0000,  0.0000)
 101 Cu    17.350242    3.783394   20.541375    ( 0.0000,  0.0000,  0.0000)
 102 Cu    15.950654    4.525417    9.986236    ( 0.0000,  0.0000,  0.0000)
 103 Cu    17.253481    5.283893   12.125775    ( 0.0000,  0.0000,  0.0000)
 104 Cu    18.583902    6.048444   14.250679    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.974669    4.530071   16.389013    ( 0.0000,  0.0000,  0.0000)
 106 Cu    17.315528    5.275847   18.467913    ( 0.0000,  0.0000,  0.0000)
 107 Cu    18.599550    6.009043   20.606586    ( 0.0000,  0.0000,  0.0000)
 108 Cl     3.417618    1.677336   22.636849    ( 0.0000,  0.0000,  0.0000)
 109 Cl     6.758255    1.904341   22.512255    ( 0.0000,  0.0000,  0.0000)
 110 Cl     5.391455    4.698807   22.498367    ( 0.0000,  0.0000,  0.0000)
 111 Cl     8.243504   -0.958017   22.547989    ( 0.0000,  0.0000,  0.0000)
 112 Cl    11.631513   -0.148114   22.560815    ( 0.0000,  0.0000,  0.0000)
 113 Cl     9.939464    2.540552   22.535447    ( 0.0000,  0.0000,  0.0000)
 114 Cl    13.330100    2.900488   22.540864    ( 0.0000,  0.0000,  0.0000)
 115 Cl    16.529210    3.573735   22.604705    ( 0.0000,  0.0000,  0.0000)
 116 Cl    15.182397    0.317715   22.526058    ( 0.0000,  0.0000,  0.0000)
 117 Cl     8.830720    5.537694   22.565147    ( 0.0000,  0.0000,  0.0000)
 118 Cl    15.789838    2.966322    8.180510    ( 0.0000,  0.0000,  0.0000)
 119 Cl    12.381592    3.281642    7.959602    ( 0.0000,  0.0000,  0.0000)
 120 Cl    13.736080    5.507550    7.581270    ( 0.0000,  0.0000,  0.0000)
 121 Cl    11.272834    0.804583    7.849774    ( 0.0000,  0.0000,  0.0000)
 122 Cl     7.725244    1.380981    8.125675    ( 0.0000,  0.0000,  0.0000)
 123 Cl     9.093561    3.729054    8.088577    ( 0.0000,  0.0000,  0.0000)
 124 Cl     5.815332    4.651932    7.909259    ( 0.0000,  0.0000,  0.0000)
 125 Cl     2.684292    6.006503    8.163021    ( 0.0000,  0.0000,  0.0000)
 126 Cl     3.177365    1.460099    8.109019    ( 0.0000,  0.0000,  0.0000)
 127 Cl     9.824044    6.255240    7.779763    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.702014    0.000000    0.000000    90     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:  15.702014   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:56:48 -8911.306409  -2.35
iter:   2 03:03:34 -8913.000791  -2.54  -2.29
iter:   3 03:10:01 -8909.715219  -3.00  -2.14
iter:   4 03:16:42 -8909.524269  -4.13  -2.73
iter:   5 03:23:19 -8909.469670c -4.18  -2.87
iter:   6 03:30:20 -8909.461038c -4.93  -3.09
iter:   7 03:37:21 -8909.455599c -4.73  -3.21
iter:   8 03:43:43 -8909.452466c -4.82  -3.37
iter:   9 03:50:31 -8909.451338c -5.58  -3.58
iter:  10 03:57:12 -8909.451565c -5.88  -3.70
iter:  11 04:03:51 -8909.450346c -5.79  -3.75
iter:  12 04:10:18 -8909.450511c -6.02  -3.92
iter:  13 04:16:39 -8909.450780c -6.58  -4.02c
iter:  14 04:23:14 -8909.450604c -6.59  -4.11c
iter:  15 04:29:53 -8909.450554c -6.78  -4.29c
iter:  16 04:36:12 -8909.450318c -7.00  -4.48c
iter:  17 04:42:36 -8909.450314c -7.87c -4.58c

Converged after 17 iterations.

Dipole moment: (23.755244, 9.541008, -0.285514) |e|*Ang

Energy contributions relative to reference atoms: (reference = -5113415.786755)

Kinetic:       +1005.984690
Potential:     -1061.438462
External:        +0.000000
XC:            -8852.155020
Entropy (-ST):   -1.112221
Local:           -1.285412
--------------------------
Free energy:   -8910.006425
Extrapolated:  -8909.450314

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   662      0.37191    1.11873
  0   663      0.41337    0.91225
  0   664      0.43222    0.81973
  0   665      0.46766    0.65525

  1   662      0.24501    1.63742
  1   663      0.27958    1.52336
  1   664      0.37605    1.09826
  1   665      0.42024    0.87826


Fermi level: 0.39577

No gap

Forces in eV/Ang:
  0 Cu   -0.00508   -0.05555    0.00260
  1 Cu    0.04541    0.02753    0.07956
  2 Cu    0.04090   -0.00238    0.01920
  3 Cu    0.03159   -0.02508   -0.00854
  4 Cu   -0.02661    0.01781   -0.01278
  5 Cu   -0.00509    0.00684    0.00406
  6 Cu    0.01572   -0.03186    0.03951
  7 Cu   -0.03381   -0.01185   -0.01292
  8 Cu    0.00571    0.00013    0.00428
  9 Cu   -0.00766   -0.00359   -0.03056
 10 Cu   -0.00642    0.00520   -0.01487
 11 Cu    0.00586   -0.01388   -0.03200
 12 Cu    0.00031   -0.00356    0.01994
 13 Cu   -0.00421   -0.01787    0.01619
 14 Cu   -0.00718    0.01249    0.01756
 15 Cu   -0.00541   -0.01827    0.02229
 16 Cu    0.02052   -0.01312   -0.02048
 17 Cu   -0.03428   -0.02534    0.01431
 18 Cu   -0.00897   -0.01583   -0.00426
 19 Cu    0.02619   -0.00515   -0.00362
 20 Cu    0.01210    0.01249    0.02241
 21 Cu    0.04206   -0.03311   -0.07724
 22 Cu    0.00518   -0.02401    0.02762
 23 Cu    0.02116    0.00297    0.00028
 24 Cu   -0.01593    0.02917   -0.02899
 25 Cu    0.03282   -0.01705   -0.00251
 26 Cu   -0.01879   -0.00147    0.01157
 27 Cu    0.01335   -0.00611   -0.00070
 28 Cu    0.00330   -0.01662   -0.00668
 29 Cu   -0.00252   -0.00566   -0.01794
 30 Cu    0.01133   -0.00115   -0.00789
 31 Cu   -0.00067   -0.00427   -0.01698
 32 Cu   -0.00773    0.00218    0.00340
 33 Cu   -0.00391    0.00112    0.00571
 34 Cu    0.02816    0.00435    0.01013
 35 Cu   -0.03120   -0.02006   -0.01648
 36 Cu   -0.03341   -0.01562    0.00916
 37 Cu   -0.04106    0.03942    0.03372
 38 Cu   -0.03988    0.02160   -0.02086
 39 Cu   -0.01108   -0.00428    0.00512
 40 Cu    0.01436    0.00374    0.02970
 41 Cu   -0.00793   -0.00864    0.03026
 42 Cu    0.00405   -0.00604   -0.01442
 43 Cu    0.00478    0.00292   -0.00773
 44 Cu   -0.01905    0.01796    0.02833
 45 Cu   -0.01408    0.00034    0.00658
 46 Cu    0.00268   -0.02191    0.00300
 47 Cu    0.02598   -0.00969   -0.00219
 48 Cu   -0.06599    0.01391    0.00265
 49 Cu   -0.00840    0.00041   -0.00264
 50 Cu    0.01927   -0.00996   -0.01867
 51 Cu    0.00564    0.00254    0.01324
 52 Cu    0.00816   -0.01898    0.03966
 53 Cu    0.00924   -0.06756   -0.01053
 54 Cu   -0.02303   -0.04155    0.17889
 55 Cu    0.00688    0.08676   -0.09191
 56 Cu   -0.02616   -0.04971    0.04578
 57 Cu    0.00387   -0.07970    0.00140
 58 Cu   -0.04472   -0.00074    0.03993
 59 Cu   -0.03494    0.03445    0.04944
 60 Cu    0.00472    0.00572   -0.00147
 61 Cu    0.00578   -0.03347    0.13059
 62 Cu   -0.01413    0.02305   -0.00905
 63 Cu   -0.01595    0.00076   -0.01250
 64 Cu   -0.00845    0.00743   -0.00845
 65 Cu   -0.00452    0.00841   -0.01888
 66 Cu   -0.00099    0.00655   -0.01194
 67 Cu    0.00124    0.00704   -0.01932
 68 Cu    0.00404   -0.01841   -0.01330
 69 Cu   -0.00348    0.00153   -0.00895
 70 Cu    0.00111    0.00229    0.01013
 71 Cu    0.02117   -0.00181    0.01282
 72 Cu   -0.00155    0.04764    0.02531
 73 Cu   -0.00762    0.01991    0.01122
 74 Cu   -0.02630   -0.07872   -0.08000
 75 Cu   -0.07050   -0.00664   -0.03989
 76 Cu    0.01351    0.03792   -0.01417
 77 Cu    0.05300   -0.01833    0.06529
 78 Cu    0.00174   -0.07533    0.03211
 79 Cu   -0.02638   -0.03300    0.00305
 80 Cu   -0.03377   -0.00280   -0.03985
 81 Cu   -0.02156   -0.05174    0.04268
 82 Cu   -0.02067   -0.00457   -0.01119
 83 Cu   -0.01133    0.00309   -0.03618
 84 Cu    0.00527   -0.00644   -0.03128
 85 Cu   -0.00291    0.00669   -0.00827
 86 Cu    0.00491   -0.01720   -0.00052
 87 Cu    0.00997    0.03358    0.02966
 88 Cu    0.00170   -0.02216    0.01792
 89 Cu    0.01655   -0.00320   -0.02943
 90 Cu   -0.07496    0.06820    0.07849
 91 Cu    0.04900   -0.00094   -0.06349
 92 Cu    0.02146   -0.01638    0.00618
 93 Cu    0.01319    0.00155   -0.01337
 94 Cu   -0.02302   -0.00285   -0.00343
 95 Cu   -0.00482    0.00345   -0.01761
 96 Cu    0.00263    0.00501   -0.03540
 97 Cu    0.00318    0.01736   -0.02247
 98 Cu   -0.00423   -0.02792    0.00702
 99 Cu    0.01258    0.00727   -0.01630
100 Cu    0.02904    0.04725   -0.01358
101 Cu   -0.07290    0.00620    0.01443
102 Cu    0.02569   -0.03192    0.04577
103 Cu    0.00083   -0.01091   -0.03210
104 Cu   -0.00581    0.01254   -0.02502
105 Cu   -0.01707   -0.00367   -0.03150
106 Cu   -0.01734    0.02728    0.03072
107 Cu   -0.03566   -0.05553   -0.08452
108 Cl    0.07265    0.06378   -0.08930
109 Cl    0.04959   -0.04059    0.00618
110 Cl    0.00033    0.11399    0.04986
111 Cl    0.05561    0.00930    0.05207
112 Cl    0.00522    0.05841   -0.00458
113 Cl   -0.01432    0.00995    0.04585
114 Cl   -0.17230    0.12825    0.08110
115 Cl   -0.03295   -0.05506   -0.08085
116 Cl   -0.02858   -0.03054    0.10027
117 Cl    0.00764   -0.01844   -0.02731
118 Cl    0.17240   -0.04611   -0.08066
119 Cl   -0.02617   -0.06069   -0.00603
120 Cl   -0.13299   -0.03861    0.03702
121 Cl    0.19716    0.18959   -0.05434
122 Cl   -0.00788    0.01471   -0.02666
123 Cl    0.12470   -0.07349    0.00818
124 Cl    0.08501    0.05608    0.04062
125 Cl    0.06836   -0.00935   -0.08373
126 Cl   -0.11027    0.04783   -0.00674
127 Cl    0.00427    0.09094   -0.10406

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.828845   -0.051569    9.914591    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.192292    2.293846   10.003906    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.231940   -0.018187    9.982500    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.560398    2.240509    9.954461    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.875030    3.026507   12.097543    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.554670    0.740711   12.068338    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.493111    3.006985   12.119215    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203627    0.737384   12.087556    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515157    1.509912   14.264401    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.813650    3.778926   14.277149    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893566    1.504280   14.214496    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204084    3.773363   14.257238    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893788   -0.000225   16.369006    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203515    2.265408   16.381465    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.264006   -0.005452   16.396952    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585438    2.266176   16.389838    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.918214    3.031918   18.494715    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.563839    0.736119   18.513107    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512106    3.007391   18.578611    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.218855    0.749328   18.480327    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.411300    1.458947   20.702889    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.810321    3.749992   20.783473    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.863857    1.480116   20.507647    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.144651    3.728747   20.749896    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.461630    4.518852   10.084351    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.851495    4.501550   10.015636    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.177490    5.287809   12.142590    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.822431    5.302399   12.110297    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.137914    6.040650   14.249289    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.508680    6.042369   14.252520    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503766    4.527415   16.407763    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892874    4.531456   16.355768    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200269    5.256373   18.529843    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.802426    5.265383   18.516392    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.066948    6.032780   20.524583    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511182    6.061645   20.631951    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.472957   -0.017942    9.992151    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.741775    2.277058   10.044152    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.115314    3.020128   12.154613    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.809893    0.749287   12.132648    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.134862    1.499344   14.271183    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.445720    3.779778   14.267340    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.527079   -0.004160   16.388704    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.825872    2.262908   16.423411    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.122905    3.034233   18.587586    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.825026    0.760722   18.591954    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.193603    1.500735   20.715530    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.426010    3.833858   20.696401    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.054554    4.543983   10.030189    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443690    5.282157   12.098455    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.760482    6.031992   14.252775    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.133715    4.531803   16.402603    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.458648    5.288409   18.536132    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.699302    6.067239   20.751093    ( 0.0000,  0.0000,  0.0000)
  54 Cu    10.723463   -0.002675    9.964427    ( 0.0000,  0.0000,  0.0000)
  55 Cu    12.041658    2.261145   10.044480    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.109176    0.001861   10.003789    ( 0.0000,  0.0000,  0.0000)
  57 Cu     9.414656    2.283099    9.979076    ( 0.0000,  0.0000,  0.0000)
  58 Cu    10.725497    3.040232   12.103926    ( 0.0000,  0.0000,  0.0000)
  59 Cu     9.439779    0.776251   12.089431    ( 0.0000,  0.0000,  0.0000)
  60 Cu    13.352931    3.057580   12.108629    ( 0.0000,  0.0000,  0.0000)
  61 Cu    12.050428    0.765116   12.091023    ( 0.0000,  0.0000,  0.0000)
  62 Cu    13.350094    1.523598   14.268084    ( 0.0000,  0.0000,  0.0000)
  63 Cu    14.666645    3.790314   14.245674    ( 0.0000,  0.0000,  0.0000)
  64 Cu    10.748508    1.512664   14.251938    ( 0.0000,  0.0000,  0.0000)
  65 Cu    12.053206    3.783244   14.248917    ( 0.0000,  0.0000,  0.0000)
  66 Cu    10.736773   -0.003493   16.402278    ( 0.0000,  0.0000,  0.0000)
  67 Cu    12.046417    2.278472   16.422461    ( 0.0000,  0.0000,  0.0000)
  68 Cu     8.128659   -0.004810   16.426744    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.438468    2.269227   16.417234    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.751568    3.025871   18.599200    ( 0.0000,  0.0000,  0.0000)
  71 Cu     9.445566    0.757684   18.562646    ( 0.0000,  0.0000,  0.0000)
  72 Cu    13.368752    3.022157   18.639697    ( 0.0000,  0.0000,  0.0000)
  73 Cu    12.068898    0.776071   18.521829    ( 0.0000,  0.0000,  0.0000)
  74 Cu    13.405631    1.456555   20.740002    ( 0.0000,  0.0000,  0.0000)
  75 Cu    14.759844    3.788350   20.844806    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.823352    1.467677   20.698166    ( 0.0000,  0.0000,  0.0000)
  77 Cu    12.058719    3.807669   20.764998    ( 0.0000,  0.0000,  0.0000)
  78 Cu    13.341009    4.585003    9.819219    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.729252    4.550579    9.890563    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.051022    5.290089   12.035149    ( 0.0000,  0.0000,  0.0000)
  81 Cu    14.644846    5.304010   12.034496    ( 0.0000,  0.0000,  0.0000)
  82 Cu    15.960915    6.055518   14.237634    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.362088    6.040704   14.239022    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.347849    4.526405   16.417638    ( 0.0000,  0.0000,  0.0000)
  85 Cu    10.752779    4.528372   16.417066    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.042532    5.286089   18.599227    ( 0.0000,  0.0000,  0.0000)
  87 Cu    14.656007    5.249570   18.531435    ( 0.0000,  0.0000,  0.0000)
  88 Cu    16.031729    6.015637   20.496225    ( 0.0000,  0.0000,  0.0000)
  89 Cu    13.435065    6.029334   20.658608    ( 0.0000,  0.0000,  0.0000)
  90 Cu    13.294789   -0.005809   10.013429    ( 0.0000,  0.0000,  0.0000)
  91 Cu    14.623716    2.236511   10.063429    ( 0.0000,  0.0000,  0.0000)
  92 Cu    15.977284    3.020687   12.127134    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.640815    0.764865   12.130800    ( 0.0000,  0.0000,  0.0000)
  94 Cu    15.974931    1.510838   14.264816    ( 0.0000,  0.0000,  0.0000)
  95 Cu    17.283308    3.774546   14.251984    ( 0.0000,  0.0000,  0.0000)
  96 Cu    13.353211    0.006706   16.384874    ( 0.0000,  0.0000,  0.0000)
  97 Cu    14.656762    2.272960   16.416785    ( 0.0000,  0.0000,  0.0000)
  98 Cu    15.965149    3.005342   18.556317    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.664193    0.768887   18.555325    ( 0.0000,  0.0000,  0.0000)
 100 Cu    16.030427    1.519245   20.727014    ( 0.0000,  0.0000,  0.0000)
 101 Cu    17.344665    3.780799   20.542425    ( 0.0000,  0.0000,  0.0000)
 102 Cu    15.957382    4.519837    9.992638    ( 0.0000,  0.0000,  0.0000)
 103 Cu    17.251290    5.284233   12.123775    ( 0.0000,  0.0000,  0.0000)
 104 Cu    18.581504    6.051550   14.248862    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.971846    4.529982   16.383659    ( 0.0000,  0.0000,  0.0000)
 106 Cu    17.313869    5.277804   18.464189    ( 0.0000,  0.0000,  0.0000)
 107 Cu    18.598861    6.006542   20.593921    ( 0.0000,  0.0000,  0.0000)
 108 Cl     3.436902    1.693781   22.618203    ( 0.0000,  0.0000,  0.0000)
 109 Cl     6.763905    1.903189   22.514437    ( 0.0000,  0.0000,  0.0000)
 110 Cl     5.394613    4.710204   22.501584    ( 0.0000,  0.0000,  0.0000)
 111 Cl     8.251362   -0.943869   22.558352    ( 0.0000,  0.0000,  0.0000)
 112 Cl    11.646362   -0.144407   22.559177    ( 0.0000,  0.0000,  0.0000)
 113 Cl     9.938357    2.539768   22.543271    ( 0.0000,  0.0000,  0.0000)
 114 Cl    13.310425    2.902413   22.553354    ( 0.0000,  0.0000,  0.0000)
 115 Cl    16.500817    3.559839   22.583681    ( 0.0000,  0.0000,  0.0000)
 116 Cl    15.173072    0.321546   22.532904    ( 0.0000,  0.0000,  0.0000)
 117 Cl     8.828119    5.541868   22.558604    ( 0.0000,  0.0000,  0.0000)
 118 Cl    15.823476    2.976738    8.172719    ( 0.0000,  0.0000,  0.0000)
 119 Cl    12.400265    3.273378    7.955466    ( 0.0000,  0.0000,  0.0000)
 120 Cl    13.735458    5.507499    7.606314    ( 0.0000,  0.0000,  0.0000)
 121 Cl    11.291615    0.823152    7.860604    ( 0.0000,  0.0000,  0.0000)
 122 Cl     7.721855    1.379374    8.132963    ( 0.0000,  0.0000,  0.0000)
 123 Cl     9.113829    3.722868    8.094142    ( 0.0000,  0.0000,  0.0000)
 124 Cl     5.825739    4.669858    7.915272    ( 0.0000,  0.0000,  0.0000)
 125 Cl     2.688257    6.010996    8.162593    ( 0.0000,  0.0000,  0.0000)
 126 Cl     3.183193    1.456565    8.116719    ( 0.0000,  0.0000,  0.0000)
 127 Cl     9.813438    6.266372    7.761150    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.702014    0.000000    0.000000    90     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:  15.702014   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:53:13 -8909.792634  -2.89
iter:   2 04:59:54 -8910.040936  -3.35  -2.66
iter:   3 05:06:20 -8909.537794c -4.19  -2.56
iter:   4 05:13:12 -8909.513569c -4.73  -3.06
iter:   5 05:19:34 -8909.507438c -4.28  -3.20
iter:   6 05:26:45 -8909.501729c -5.19  -3.41
iter:   7 05:33:36 -8909.501504c -5.73  -3.55
iter:   8 05:39:33 -8909.500522c -5.58  -3.61
iter:   9 05:45:32 -8909.500135c -5.79  -3.72
iter:  10 05:51:29 -8909.499587c -6.19  -3.86
iter:  11 05:57:28 -8909.499286c -6.45  -4.12c
iter:  12 06:03:25 -8909.499429c -6.66  -4.21c
iter:  13 06:09:24 -8909.499597c -7.02  -4.30c
iter:  14 06:15:22 -8909.499562c -7.68c -4.51c

Converged after 14 iterations.

Dipole moment: (22.954248, 10.679382, -0.270010) |e|*Ang

Energy contributions relative to reference atoms: (reference = -5113415.786755)

Kinetic:       +1006.484805
Potential:     -1061.858269
External:        +0.000000
XC:            -8852.274024
Entropy (-ST):   -1.112459
Local:           -1.295844
--------------------------
Free energy:   -8910.055791
Extrapolated:  -8909.499562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   662      0.37248    1.11592
  0   663      0.41398    0.90915
  0   664      0.43347    0.81367
  0   665      0.46831    0.65240

  1   662      0.24500    1.63742
  1   663      0.27850    1.52724
  1   664      0.37663    1.09536
  1   665      0.42149    0.87206


Fermi level: 0.39576

No gap

Forces in eV/Ang:
  0 Cu    0.02315    0.00138    0.00787
  1 Cu    0.00467   -0.03277    0.04997
  2 Cu   -0.02476   -0.01357   -0.00101
  3 Cu    0.01939   -0.01647   -0.00359
  4 Cu   -0.02163    0.00348   -0.00179
  5 Cu    0.01019    0.00810    0.00182
  6 Cu   -0.00390    0.00593    0.06229
  7 Cu   -0.02886   -0.00854   -0.01173
  8 Cu   -0.00765   -0.01872    0.00583
  9 Cu    0.00259    0.00350   -0.02127
 10 Cu   -0.01166    0.00324   -0.00327
 11 Cu   -0.00735   -0.01042   -0.01937
 12 Cu   -0.00624   -0.00472    0.01466
 13 Cu    0.00533   -0.00896   -0.01020
 14 Cu   -0.00256   -0.00546   -0.01522
 15 Cu   -0.00802   -0.01048    0.00826
 16 Cu   -0.00290   -0.00302    0.01004
 17 Cu   -0.00726   -0.00676    0.01852
 18 Cu    0.00034   -0.00263    0.00231
 19 Cu    0.00740   -0.00458    0.00834
 20 Cu    0.01415    0.00536    0.00929
 21 Cu    0.02188   -0.02777   -0.04248
 22 Cu   -0.00354   -0.00123   -0.07336
 23 Cu    0.02298    0.01775    0.01838
 24 Cu   -0.02934    0.02535    0.01172
 25 Cu    0.01749    0.02869   -0.01334
 26 Cu   -0.00508   -0.00203    0.00801
 27 Cu   -0.01527    0.00590    0.02717
 28 Cu   -0.00018   -0.00211    0.00170
 29 Cu   -0.00007    0.00443   -0.01079
 30 Cu    0.00509   -0.00216   -0.01850
 31 Cu    0.00340    0.00261   -0.01975
 32 Cu   -0.02207   -0.01084    0.00157
 33 Cu   -0.00475    0.00480    0.00992
 34 Cu    0.00790    0.00008   -0.01349
 35 Cu   -0.02307   -0.01529   -0.03320
 36 Cu   -0.01702   -0.01161   -0.04201
 37 Cu   -0.00688    0.00969    0.03527
 38 Cu   -0.01753    0.01590   -0.02191
 39 Cu   -0.02701   -0.00881    0.00101
 40 Cu   -0.00584    0.01552    0.01281
 41 Cu   -0.02259   -0.00254    0.00745
 42 Cu    0.00069   -0.00985   -0.00416
 43 Cu   -0.00100    0.00739   -0.01127
 44 Cu   -0.00277   -0.00513    0.00685
 45 Cu    0.00105   -0.01269    0.00870
 46 Cu    0.00012   -0.02232    0.00528
 47 Cu    0.02610   -0.01419   -0.00588
 48 Cu   -0.02363   -0.01714   -0.01533
 49 Cu   -0.01577    0.00724   -0.01237
 50 Cu   -0.00408    0.00096   -0.01886
 51 Cu   -0.00418    0.00289    0.01312
 52 Cu    0.00673   -0.01489    0.01910
 53 Cu    0.02920   -0.05031    0.01191
 54 Cu    0.00618    0.01627    0.03927
 55 Cu    0.00742    0.03888   -0.06613
 56 Cu   -0.01435   -0.02220    0.00916
 57 Cu   -0.00101   -0.08580    0.00667
 58 Cu   -0.01362   -0.02229    0.00843
 59 Cu   -0.02704    0.01200    0.06258
 60 Cu    0.00634   -0.03266   -0.02033
 61 Cu   -0.02089    0.01663    0.08092
 62 Cu    0.00766    0.01497    0.00301
 63 Cu   -0.00223   -0.01086   -0.00908
 64 Cu   -0.00860    0.00683    0.01656
 65 Cu   -0.00797    0.00903   -0.02624
 66 Cu    0.00229    0.00157   -0.01449
 67 Cu    0.00188    0.00912   -0.01572
 68 Cu    0.00395   -0.01122   -0.01133
 69 Cu   -0.00162    0.00114    0.00419
 70 Cu    0.00749    0.00513    0.01722
 71 Cu    0.01622    0.00447    0.00773
 72 Cu   -0.00938    0.03988    0.00245
 73 Cu   -0.01934    0.00325    0.00747
 74 Cu   -0.02004   -0.02754   -0.02045
 75 Cu   -0.08774   -0.03890   -0.03242
 76 Cu   -0.00608    0.04080    0.00415
 77 Cu    0.02110   -0.01829    0.03004
 78 Cu    0.02115   -0.05120    0.09554
 79 Cu   -0.03669   -0.02510    0.01468
 80 Cu   -0.03557   -0.01428    0.01064
 81 Cu   -0.00119   -0.04726    0.08233
 82 Cu   -0.00033   -0.02236    0.01050
 83 Cu   -0.01301    0.00132   -0.02616
 84 Cu    0.00817    0.00588   -0.02079
 85 Cu   -0.00656    0.00586   -0.00684
 86 Cu    0.00679   -0.00888    0.00995
 87 Cu    0.02703    0.02309    0.02135
 88 Cu    0.01085   -0.07320   -0.03738
 89 Cu    0.00648    0.02071   -0.01627
 90 Cu   -0.02516    0.03687    0.02435
 91 Cu    0.03871    0.00823   -0.07080
 92 Cu    0.02074   -0.03323   -0.00349
 93 Cu    0.02994    0.00085   -0.01189
 94 Cu   -0.00805   -0.00540    0.00561
 95 Cu    0.00058    0.00362   -0.00753
 96 Cu    0.00180   -0.00392   -0.02305
 97 Cu   -0.00188    0.01413   -0.00914
 98 Cu   -0.00744   -0.00158   -0.01580
 99 Cu    0.00163   -0.01246   -0.03611
100 Cu   -0.00649    0.03128    0.00002
101 Cu   -0.00420    0.03714   -0.08616
102 Cu    0.00708   -0.01798    0.01299
103 Cu    0.00578   -0.01441   -0.02458
104 Cu   -0.00505    0.00057   -0.02091
105 Cu   -0.00544   -0.00057   -0.01083
106 Cu   -0.02143    0.01214    0.03632
107 Cu   -0.01303   -0.02632    0.01417
108 Cl    0.05152    0.10383    0.04095
109 Cl    0.02229    0.00573   -0.00710
110 Cl    0.01373    0.05980    0.01297
111 Cl    0.05378    0.00268   -0.00602
112 Cl   -0.01862    0.05353    0.05599
113 Cl   -0.01268    0.00254    0.01340
114 Cl   -0.11930    0.08644    0.01169
115 Cl   -0.01146   -0.05962    0.06432
116 Cl   -0.03559   -0.08081   -0.02352
117 Cl    0.03497   -0.02080    0.01785
118 Cl    0.12688   -0.05492   -0.03763
119 Cl   -0.01303   -0.04840   -0.06498
120 Cl   -0.06709    0.08100    0.01391
121 Cl    0.09195    0.03820    0.03463
122 Cl    0.00949    0.02716   -0.00459
123 Cl    0.12425   -0.03740    0.02825
124 Cl    0.10646    0.05115   -0.01023
125 Cl    0.06184    0.00930   -0.00037
126 Cl   -0.08462    0.06302    0.00281
127 Cl   -0.03756    0.06950   -0.06358

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.826701   -0.063005    9.910275    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.197494    2.295746   10.015859    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.234131   -0.019149    9.985071    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.571350    2.233134    9.954960    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.870423    3.029598   12.096425    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.552783    0.740197   12.069954    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.493410    3.001407   12.124513    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.196328    0.733534   12.085160    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517147    1.507991   14.265251    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.812577    3.777948   14.274888    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892279    1.504142   14.212383    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203947    3.770853   14.253247    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893626   -0.002152   16.369753    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203316    2.262130   16.382010    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.261271   -0.004031   16.398886    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583853    2.262798   16.392051    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.918331    3.029205   18.495000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.560293    0.730373   18.517484    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509776    3.003948   18.577636    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.222749    0.745348   18.480313    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.415372    1.458372   20.708200    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.812838    3.744925   20.772913    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.859826    1.470940   20.493841    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.145975    3.728581   20.752320    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.455194    4.520090   10.089053    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.856426    4.503963   10.009461    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.174096    5.286269   12.143500    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.821832    5.300442   12.109629    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.139140    6.037212   14.247647    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.507160    6.041468   14.250215    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504768    4.526830   16.405777    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891756    4.530699   16.350809    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198549    5.253073   18.527263    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.801941    5.265804   18.516860    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.068096    6.032471   20.516324    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.505412    6.055718   20.629022    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.465539   -0.022586    9.984157    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.735503    2.279482   10.045762    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.107999    3.023690   12.153266    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.807027    0.747437   12.134038    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.136867    1.499616   14.277783    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.443931    3.778748   14.274077    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.529847   -0.006539   16.384928    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.827878    2.262981   16.424497    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120376    3.036440   18.593932    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.824400    0.760074   18.594676    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.196438    1.493858   20.717964    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432697    3.827495   20.701035    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.045740    4.541519   10.023077    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.441303    5.282169   12.097019    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.765193    6.029278   14.248166    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135263    4.531873   16.406265    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.461669    5.284896   18.541889    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.706103    6.055276   20.753457    ( 0.0000,  0.0000,  0.0000)
  54 Cu    10.719589   -0.008398    9.988360    ( 0.0000,  0.0000,  0.0000)
  55 Cu    12.038788    2.267103   10.044920    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.098359   -0.007647   10.007468    ( 0.0000,  0.0000,  0.0000)
  57 Cu     9.409820    2.265042    9.978467    ( 0.0000,  0.0000,  0.0000)
  58 Cu    10.716878    3.039285   12.109257    ( 0.0000,  0.0000,  0.0000)
  59 Cu     9.431000    0.783174   12.098983    ( 0.0000,  0.0000,  0.0000)
  60 Cu    13.350459    3.056687   12.101430    ( 0.0000,  0.0000,  0.0000)
  61 Cu    12.047481    0.763484   12.110178    ( 0.0000,  0.0000,  0.0000)
  62 Cu    13.345924    1.529210   14.265462    ( 0.0000,  0.0000,  0.0000)
  63 Cu    14.662324    3.791290   14.240982    ( 0.0000,  0.0000,  0.0000)
  64 Cu    10.745499    1.514837   14.253174    ( 0.0000,  0.0000,  0.0000)
  65 Cu    12.051958    3.785709   14.244392    ( 0.0000,  0.0000,  0.0000)
  66 Cu    10.735988   -0.001940   16.399565    ( 0.0000,  0.0000,  0.0000)
  67 Cu    12.046318    2.280809   16.420769    ( 0.0000,  0.0000,  0.0000)
  68 Cu     8.130550   -0.008890   16.426905    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.437989    2.269164   16.420132    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.751567    3.027024   18.602228    ( 0.0000,  0.0000,  0.0000)
  71 Cu     9.447769    0.758914   18.564919    ( 0.0000,  0.0000,  0.0000)
  72 Cu    13.369091    3.030846   18.646031    ( 0.0000,  0.0000,  0.0000)
  73 Cu    12.069823    0.781967   18.521072    ( 0.0000,  0.0000,  0.0000)
  74 Cu    13.406473    1.448552   20.742534    ( 0.0000,  0.0000,  0.0000)
  75 Cu    14.738406    3.786218   20.834976    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.823980    1.476286   20.699122    ( 0.0000,  0.0000,  0.0000)
  77 Cu    12.066890    3.805555   20.779930    ( 0.0000,  0.0000,  0.0000)
  78 Cu    13.340580    4.567868    9.817692    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.715616    4.543413    9.887852    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.044195    5.286254   12.023527    ( 0.0000,  0.0000,  0.0000)
  81 Cu    14.637159    5.292598   12.041320    ( 0.0000,  0.0000,  0.0000)
  82 Cu    15.955610    6.054139   14.235836    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.359526    6.041133   14.230120    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.348769    4.525558   16.412332    ( 0.0000,  0.0000,  0.0000)
  85 Cu    10.753410    4.528777   16.417733    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.043196    5.282336   18.600048    ( 0.0000,  0.0000,  0.0000)
  87 Cu    14.658729    5.255643   18.532103    ( 0.0000,  0.0000,  0.0000)
  88 Cu    16.029907    6.014165   20.494015    ( 0.0000,  0.0000,  0.0000)
  89 Cu    13.434350    6.029320   20.656581    ( 0.0000,  0.0000,  0.0000)
  90 Cu    13.285768    0.004079   10.019040    ( 0.0000,  0.0000,  0.0000)
  91 Cu    14.638258    2.237011   10.044489    ( 0.0000,  0.0000,  0.0000)
  92 Cu    15.977454    3.016634   12.127046    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.639801    0.768476   12.125314    ( 0.0000,  0.0000,  0.0000)
  94 Cu    15.969596    1.510786   14.264528    ( 0.0000,  0.0000,  0.0000)
  95 Cu    17.281163    3.775122   14.248824    ( 0.0000,  0.0000,  0.0000)
  96 Cu    13.352445    0.008793   16.377793    ( 0.0000,  0.0000,  0.0000)
  97 Cu    14.655670    2.276470   16.413044    ( 0.0000,  0.0000,  0.0000)
  98 Cu    15.965535    3.002661   18.555098    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.664625    0.773879   18.552110    ( 0.0000,  0.0000,  0.0000)
 100 Cu    16.031305    1.520845   20.733211    ( 0.0000,  0.0000,  0.0000)
 101 Cu    17.340529    3.782157   20.531410    ( 0.0000,  0.0000,  0.0000)
 102 Cu    15.965154    4.511581    9.999801    ( 0.0000,  0.0000,  0.0000)
 103 Cu    17.250000    5.282867   12.118988    ( 0.0000,  0.0000,  0.0000)
 104 Cu    18.578372    6.054511   14.244676    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.968723    4.529975   16.377618    ( 0.0000,  0.0000,  0.0000)
 106 Cu    17.309581    5.280754   18.463833    ( 0.0000,  0.0000,  0.0000)
 107 Cu    18.597077    6.001384   20.584765    ( 0.0000,  0.0000,  0.0000)
 108 Cl     3.466015    1.722811   22.608225    ( 0.0000,  0.0000,  0.0000)
 109 Cl     6.771583    1.904428   22.515912    ( 0.0000,  0.0000,  0.0000)
 110 Cl     5.401893    4.727191   22.504882    ( 0.0000,  0.0000,  0.0000)
 111 Cl     8.265558   -0.927392   22.566950    ( 0.0000,  0.0000,  0.0000)
 112 Cl    11.658321   -0.134386   22.564241    ( 0.0000,  0.0000,  0.0000)
 113 Cl     9.934527    2.539609   22.552452    ( 0.0000,  0.0000,  0.0000)
 114 Cl    13.277453    2.910275   22.565437    ( 0.0000,  0.0000,  0.0000)
 115 Cl    16.469601    3.541358   22.572480    ( 0.0000,  0.0000,  0.0000)
 116 Cl    15.157683    0.316716   22.533490    ( 0.0000,  0.0000,  0.0000)
 117 Cl     8.831806    5.542079   22.557228    ( 0.0000,  0.0000,  0.0000)
 118 Cl    15.870036    2.980339    8.159892    ( 0.0000,  0.0000,  0.0000)
 119 Cl    12.419354    3.264735    7.937768    ( 0.0000,  0.0000,  0.0000)
 120 Cl    13.727269    5.518996    7.634269    ( 0.0000,  0.0000,  0.0000)
 121 Cl    11.318094    0.841128    7.879281    ( 0.0000,  0.0000,  0.0000)
 122 Cl     7.719345    1.382206    8.141866    ( 0.0000,  0.0000,  0.0000)
 123 Cl     9.150668    3.713655    8.104905    ( 0.0000,  0.0000,  0.0000)
 124 Cl     5.852250    4.693707    7.917503    ( 0.0000,  0.0000,  0.0000)
 125 Cl     2.698940    6.017661    8.166353    ( 0.0000,  0.0000,  0.0000)
 126 Cl     3.179421    1.461418    8.126603    ( 0.0000,  0.0000,  0.0000)
 127 Cl     9.797030    6.285673    7.735109    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.702014    0.000000    0.000000    90     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:  15.702014   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:24:53 -8909.875624  -2.71
iter:   2 06:30:49 -8910.122225  -3.31  -2.66
iter:   3 06:36:44 -8909.612730c -4.32  -2.55
iter:   4 06:42:40 -8909.571945c -4.26  -2.97
iter:   5 06:48:34 -8909.556861c -4.52  -3.10
iter:   6 06:54:29 -8909.554107c -4.80  -3.33
iter:   7 07:00:25 -8909.552153c -5.50  -3.47
iter:   8 07:06:19 -8909.551480c -5.47  -3.60
iter:   9 07:12:14 -8909.550408c -6.31  -3.62
iter:  10 07:18:09 -8909.550108c -6.04  -3.73
iter:  11 07:24:03 -8909.549637c -5.87  -3.97
iter:  12 07:29:59 -8909.549887c -6.65  -4.08c
iter:  13 07:35:57 -8909.549855c -6.80  -4.14c
iter:  14 07:41:53 -8909.549913c -7.08  -4.18c
iter:  15 07:47:50 -8909.549810c -6.65  -4.30c
iter:  16 07:53:45 -8909.549737c -7.72c -4.55c

Converged after 16 iterations.

Dipole moment: (22.212759, 11.553448, -0.263866) |e|*Ang

Energy contributions relative to reference atoms: (reference = -5113415.786755)

Kinetic:       +1005.550155
Potential:     -1061.077463
External:        +0.000000
XC:            -8852.155598
Entropy (-ST):   -1.117417
Local:           -1.308123
--------------------------
Free energy:   -8910.108446
Extrapolated:  -8909.549737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   662      0.36656    1.11201
  0   663      0.40777    0.90668
  0   664      0.42744    0.81040
  0   665      0.46155    0.65259

  1   662      0.23679    1.64184
  1   663      0.27062    1.53145
  1   664      0.37203    1.08489
  1   665      0.41553    0.86836


Fermi level: 0.38905

No gap

Forces in eV/Ang:
  0 Cu    0.02241    0.02985    0.00165
  1 Cu   -0.02908   -0.05474    0.00920
  2 Cu   -0.03966   -0.00406   -0.00439
  3 Cu    0.00867   -0.00223    0.00997
  4 Cu   -0.00587   -0.00492    0.00520
  5 Cu    0.01368   -0.00170   -0.00576
  6 Cu   -0.02126    0.02739    0.05217
  7 Cu   -0.00837   -0.00477   -0.00281
  8 Cu   -0.01857   -0.02499    0.00384
  9 Cu    0.00523    0.00725    0.00259
 10 Cu   -0.01209   -0.00086    0.00997
 11 Cu   -0.01546   -0.00347    0.00382
 12 Cu   -0.00938   -0.00092    0.00715
 13 Cu    0.00452    0.00110   -0.01759
 14 Cu    0.00620   -0.01920   -0.03005
 15 Cu   -0.00147    0.00075   -0.00425
 16 Cu   -0.00316    0.01286   -0.02631
 17 Cu   -0.01529   -0.00041   -0.02728
 18 Cu    0.00386    0.00872   -0.00128
 19 Cu    0.00727    0.00269   -0.02566
 20 Cu   -0.00502   -0.01699    0.01012
 21 Cu    0.00292   -0.00641    0.00918
 22 Cu    0.04366    0.04194    0.08714
 23 Cu    0.01205   -0.00140    0.04779
 24 Cu   -0.00673    0.00356   -0.03927
 25 Cu   -0.00568    0.02174   -0.00067
 26 Cu    0.00010    0.00336    0.00882
 27 Cu   -0.02678    0.00884    0.02985
 28 Cu   -0.00751    0.01108    0.01068
 29 Cu   -0.00078    0.00868    0.00174
 30 Cu   -0.00465   -0.00341   -0.01418
 31 Cu    0.00029   -0.00021   -0.00380
 32 Cu   -0.02526   -0.01642   -0.01157
 33 Cu   -0.01629   -0.01063   -0.01368
 34 Cu    0.02703   -0.02850    0.07546
 35 Cu   -0.00441   -0.00696   -0.03460
 36 Cu    0.00703   -0.01106   -0.08468
 37 Cu    0.01302   -0.01152    0.03050
 38 Cu    0.00832    0.00431   -0.01264
 39 Cu   -0.03590   -0.00733   -0.00935
 40 Cu   -0.02917    0.02050   -0.00665
 41 Cu   -0.02279    0.00556   -0.02144
 42 Cu   -0.00338   -0.00796    0.01403
 43 Cu   -0.00806    0.00431   -0.00488
 44 Cu    0.01225   -0.02456   -0.01633
 45 Cu    0.01528   -0.02160    0.00538
 46 Cu   -0.00440   -0.01305    0.00987
 47 Cu    0.00480    0.00243    0.00396
 48 Cu    0.00147   -0.04192   -0.03511
 49 Cu   -0.02768    0.00458   -0.02247
 50 Cu   -0.02613    0.00743   -0.00877
 51 Cu   -0.01330    0.00158    0.00950
 52 Cu    0.00905   -0.00971   -0.01053
 53 Cu    0.01784   -0.01909    0.03499
 54 Cu    0.00433    0.00355   -0.03339
 55 Cu    0.01625    0.01266   -0.05380
 56 Cu    0.00439   -0.01961   -0.02955
 57 Cu   -0.01812   -0.05795    0.00650
 58 Cu    0.00377   -0.02492   -0.02084
 59 Cu   -0.01760   -0.03265    0.03904
 60 Cu    0.01191   -0.05694   -0.03483
 61 Cu   -0.03398    0.02690    0.00008
 62 Cu    0.02000    0.00053    0.00603
 63 Cu    0.00646   -0.02424   -0.00407
 64 Cu   -0.00470    0.00604    0.03982
 65 Cu   -0.00965    0.00022   -0.02441
 66 Cu    0.00327   -0.00286   -0.00864
 67 Cu    0.00106    0.01135   -0.00328
 68 Cu    0.00154    0.00181   -0.00318
 69 Cu    0.00029    0.00301    0.01784
 70 Cu    0.01407    0.00690    0.01137
 71 Cu    0.00375    0.00524   -0.00418
 72 Cu   -0.01178    0.00322   -0.02207
 73 Cu   -0.01367   -0.00345    0.00572
 74 Cu   -0.02097    0.00966    0.03357
 75 Cu   -0.02154   -0.05054    0.00079
 76 Cu   -0.00499   -0.00079    0.03175
 77 Cu   -0.03625    0.00395   -0.03936
 78 Cu    0.01207   -0.01178    0.09838
 79 Cu   -0.01645   -0.02025    0.01602
 80 Cu   -0.02449   -0.02331    0.04102
 81 Cu    0.02297   -0.01002    0.06101
 82 Cu    0.01696   -0.02289    0.02167
 83 Cu   -0.01120   -0.00063    0.00263
 84 Cu    0.00552    0.01804   -0.00195
 85 Cu   -0.00410    0.00030   -0.00563
 86 Cu    0.01325    0.00576    0.01464
 87 Cu    0.01137    0.00256   -0.01469
 88 Cu   -0.02261   -0.04910    0.04516
 89 Cu    0.01320    0.03372   -0.00424
 90 Cu    0.01169    0.00235   -0.00299
 91 Cu    0.00625    0.01202   -0.05418
 92 Cu    0.00772   -0.03675   -0.01656
 93 Cu    0.02102    0.00026   -0.01092
 94 Cu    0.00782   -0.00404    0.00726
 95 Cu   -0.00019   -0.00309    0.00167
 96 Cu   -0.00288   -0.00973    0.00334
 97 Cu   -0.00605    0.00487    0.00541
 98 Cu   -0.02227    0.00974   -0.03621
 99 Cu   -0.01188   -0.02249   -0.02455
100 Cu   -0.02768    0.02688    0.01998
101 Cu   -0.02641    0.00809    0.02029
102 Cu   -0.02060    0.00860   -0.01822
103 Cu   -0.00255    0.00127   -0.00836
104 Cu   -0.00463   -0.00833   -0.01794
105 Cu    0.01119    0.00059    0.01301
106 Cu   -0.00186    0.00813   -0.02374
107 Cu    0.00148    0.00592    0.04508
108 Cl   -0.02571    0.10474   -0.10515
109 Cl    0.01185    0.04574   -0.00969
110 Cl    0.04710    0.01046   -0.01417
111 Cl    0.03648    0.01026   -0.03004
112 Cl   -0.00606    0.01393   -0.04091
113 Cl   -0.01520   -0.00991    0.00076
114 Cl   -0.01656   -0.00614    0.00108
115 Cl    0.02969   -0.04616   -0.04987
116 Cl   -0.05093   -0.06044   -0.05120
117 Cl    0.02898    0.00789   -0.05039
118 Cl    0.02924   -0.00656   -0.01412
119 Cl    0.06368    0.00234   -0.04388
120 Cl   -0.00386    0.12582    0.04408
121 Cl    0.00411   -0.11511    0.06159
122 Cl    0.03180    0.02512    0.03397
123 Cl    0.13458    0.00756    0.06163
124 Cl    0.10485    0.05029    0.07237
125 Cl    0.04133    0.02847   -0.00297
126 Cl   -0.03565    0.06508    0.00874
127 Cl   -0.09712    0.04318   -0.03132

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.825009   -0.076182    9.905574    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.200923    2.292548   10.032876    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.232720   -0.020024    9.989280    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.586370    2.223571    9.958745    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.864445    3.032478   12.096531    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.551379    0.738635   12.071738    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.490643    2.997369   12.136007    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.187241    0.727650   12.081626    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517794    1.502636   14.266313    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.811759    3.777302   14.274244    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889550    1.503404   14.211480    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201765    3.767678   14.249795    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.892408   -0.004843   16.370166    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203663    2.258377   16.380363    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.258404   -0.004724   16.397830    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581853    2.258917   16.393235    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.917905    3.027360   18.490212    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.553433    0.722706   18.517288    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507140    3.000529   18.576500    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.228676    0.740524   18.474758    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.419673    1.453740   20.715826    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.815213    3.738651   20.762386    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.861078    1.464414   20.492873    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.147110    3.726126   20.761220    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.447934    4.519561   10.086496    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.861322    4.507872   10.003715    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.169120    5.285020   12.146196    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.817636    5.298239   12.111978    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.139846    6.034252   14.246543    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.504665    6.041159   14.248052    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504912    4.525457   16.402134    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890065    4.529393   16.344349    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.193330    5.246743   18.522262    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.798789    5.263847   18.513909    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.073558    6.026466   20.516525    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.499022    6.047044   20.620486    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.457261   -0.029826    9.964379    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.729071    2.280350   10.051824    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.100395    3.028040   12.151512    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.799172    0.743725   12.133916    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.135544    1.501955   14.285193    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439643    3.778358   14.279645    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.533397   -0.010420   16.381929    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.829534    2.263171   16.426623    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119201    3.036261   18.600737    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.825902    0.756640   18.599408    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.198940    1.484982   20.723624    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.440392    3.820190   20.708677    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.035150    4.532253   10.010443    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.434913    5.282859   12.091966    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.768223    6.026418   14.241707    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135791    4.531867   16.411879    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.467260    5.279475   18.546810    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.715603    6.040120   20.761035    ( 0.0000,  0.0000,  0.0000)
  54 Cu    10.713328   -0.018207   10.014039    ( 0.0000,  0.0000,  0.0000)
  55 Cu    12.036054    2.274788   10.041126    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.084483   -0.023106   10.007013    ( 0.0000,  0.0000,  0.0000)
  57 Cu     9.399556    2.237220    9.978389    ( 0.0000,  0.0000,  0.0000)
  58 Cu    10.706265    3.036101   12.113127    ( 0.0000,  0.0000,  0.0000)
  59 Cu     9.418227    0.786379   12.113217    ( 0.0000,  0.0000,  0.0000)
  60 Cu    13.347978    3.049383   12.086830    ( 0.0000,  0.0000,  0.0000)
  61 Cu    12.038342    0.763749   12.130544    ( 0.0000,  0.0000,  0.0000)
  62 Cu    13.342433    1.536251   14.262179    ( 0.0000,  0.0000,  0.0000)
  63 Cu    14.657120    3.789805   14.233987    ( 0.0000,  0.0000,  0.0000)
  64 Cu    10.740957    1.518444   14.259941    ( 0.0000,  0.0000,  0.0000)
  65 Cu    12.049353    3.788595   14.236140    ( 0.0000,  0.0000,  0.0000)
  66 Cu    10.735062   -0.000317   16.395298    ( 0.0000,  0.0000,  0.0000)
  67 Cu    12.046170    2.285339   16.419116    ( 0.0000,  0.0000,  0.0000)
  68 Cu     8.133320   -0.013538   16.427790    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.437494    2.269448   16.427212    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.753235    3.029225   18.608610    ( 0.0000,  0.0000,  0.0000)
  71 Cu     9.450771    0.760825   18.567988    ( 0.0000,  0.0000,  0.0000)
  72 Cu    13.368220    3.040293   18.652225    ( 0.0000,  0.0000,  0.0000)
  73 Cu    12.070255    0.789476   18.521532    ( 0.0000,  0.0000,  0.0000)
  74 Cu    13.405581    1.440714   20.752502    ( 0.0000,  0.0000,  0.0000)
  75 Cu    14.711656    3.779017   20.822586    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.825105    1.484849   20.703611    ( 0.0000,  0.0000,  0.0000)
  77 Cu    12.069856    3.804536   20.791416    ( 0.0000,  0.0000,  0.0000)
  78 Cu    13.339248    4.545633    9.819609    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.696501    4.531641    9.884935    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.033798    5.277958   12.012409    ( 0.0000,  0.0000,  0.0000)
  81 Cu    14.629598    5.279300   12.052860    ( 0.0000,  0.0000,  0.0000)
  82 Cu    15.950622    6.050428   14.235662    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.355151    6.041484   14.219651    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.350254    4.526673   16.406363    ( 0.0000,  0.0000,  0.0000)
  85 Cu    10.754341    4.528808   16.418518    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.045804    5.278528   18.603887    ( 0.0000,  0.0000,  0.0000)
  87 Cu    14.662434    5.263348   18.529911    ( 0.0000,  0.0000,  0.0000)
  88 Cu    16.025216    6.009325   20.493944    ( 0.0000,  0.0000,  0.0000)
  89 Cu    13.435007    6.033054   20.652691    ( 0.0000,  0.0000,  0.0000)
  90 Cu    13.275902    0.016101   10.026153    ( 0.0000,  0.0000,  0.0000)
  91 Cu    14.656319    2.239623   10.013739    ( 0.0000,  0.0000,  0.0000)
  92 Cu    15.976637    3.007938   12.124638    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.638751    0.773663   12.116919    ( 0.0000,  0.0000,  0.0000)
  94 Cu    15.963676    1.510593   14.264620    ( 0.0000,  0.0000,  0.0000)
  95 Cu    17.277853    3.775176   14.245199    ( 0.0000,  0.0000,  0.0000)
  96 Cu    13.350710    0.010825   16.370029    ( 0.0000,  0.0000,  0.0000)
  97 Cu    14.653127    2.281144   16.409395    ( 0.0000,  0.0000,  0.0000)
  98 Cu    15.963515    3.000824   18.548832    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.663277    0.777899   18.547483    ( 0.0000,  0.0000,  0.0000)
 100 Cu    16.029939    1.526874   20.743489    ( 0.0000,  0.0000,  0.0000)
 101 Cu    17.331506    3.784334   20.523828    ( 0.0000,  0.0000,  0.0000)
 102 Cu    15.972160    4.503495   10.006098    ( 0.0000,  0.0000,  0.0000)
 103 Cu    17.247011    5.282446   12.113329    ( 0.0000,  0.0000,  0.0000)
 104 Cu    18.573336    6.057477   14.237773    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.966246    4.530006   16.371336    ( 0.0000,  0.0000,  0.0000)
 106 Cu    17.305080    5.285846   18.459066    ( 0.0000,  0.0000,  0.0000)
 107 Cu    18.593617    5.995519   20.572560    ( 0.0000,  0.0000,  0.0000)
 108 Cl     3.502175    1.775617   22.573977    ( 0.0000,  0.0000,  0.0000)
 109 Cl     6.784646    1.916611   22.516928    ( 0.0000,  0.0000,  0.0000)
 110 Cl     5.416796    4.747647   22.508314    ( 0.0000,  0.0000,  0.0000)
 111 Cl     8.287699   -0.902870   22.576544    ( 0.0000,  0.0000,  0.0000)
 112 Cl    11.673337   -0.121014   22.564121    ( 0.0000,  0.0000,  0.0000)
 113 Cl     9.925589    2.534780   22.565139    ( 0.0000,  0.0000,  0.0000)
 114 Cl    13.234761    2.916296   22.584934    ( 0.0000,  0.0000,  0.0000)
 115 Cl    16.426403    3.513303   22.544619    ( 0.0000,  0.0000,  0.0000)
 116 Cl    15.134299    0.299367   22.532814    ( 0.0000,  0.0000,  0.0000)
 117 Cl     8.842407    5.544898   22.545845    ( 0.0000,  0.0000,  0.0000)
 118 Cl    15.929913    2.991158    8.142767    ( 0.0000,  0.0000,  0.0000)
 119 Cl    12.460579    3.251665    7.912974    ( 0.0000,  0.0000,  0.0000)
 120 Cl    13.707595    5.542723    7.683839    ( 0.0000,  0.0000,  0.0000)
 121 Cl    11.360807    0.857160    7.916650    ( 0.0000,  0.0000,  0.0000)
 122 Cl     7.723638    1.386104    8.158429    ( 0.0000,  0.0000,  0.0000)
 123 Cl     9.217724    3.702303    8.125403    ( 0.0000,  0.0000,  0.0000)
 124 Cl     5.897910    4.733432    7.933771    ( 0.0000,  0.0000,  0.0000)
 125 Cl     2.716278    6.032668    8.166132    ( 0.0000,  0.0000,  0.0000)
 126 Cl     3.181716    1.469664    8.135336    ( 0.0000,  0.0000,  0.0000)
 127 Cl     9.756430    6.318429    7.695613    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.702014    0.000000    0.000000    90     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:  15.702014   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:03:18 -8910.044896  -2.45
iter:   2 08:09:16 -8910.435678  -3.14  -2.57
iter:   3 08:15:11 -8909.673195  -3.95  -2.48
iter:   4 08:21:10 -8909.647330  -4.34  -2.90
iter:   5 08:27:05 -8909.649675c -4.15  -2.99
iter:   6 08:33:03 -8909.607561c -4.48  -3.02
iter:   7 08:38:59 -8909.604690c -5.44  -3.35
iter:   8 08:44:53 -8909.602907c -5.10  -3.41
iter:   9 08:50:49 -8909.603577c -5.64  -3.52
iter:  10 08:56:44 -8909.601770c -5.56  -3.56
iter:  11 09:02:40 -8909.600857c -6.08  -3.77
iter:  12 09:08:35 -8909.600984c -5.89  -3.87
iter:  13 09:14:29 -8909.600989c -6.95  -4.15c
iter:  14 09:20:24 -8909.600924c -6.45  -4.23c
iter:  15 09:26:21 -8909.600978c -7.13  -4.37c
iter:  16 09:32:19 -8909.600879c -7.30  -4.53c
iter:  17 09:38:14 -8909.600880c -7.50c -4.54c

Converged after 17 iterations.

Dipole moment: (21.527968, 12.981023, -0.223722) |e|*Ang

Energy contributions relative to reference atoms: (reference = -5113415.786755)

Kinetic:       +1007.496559
Potential:     -1062.621052
External:        +0.000000
XC:            -8852.623333
Entropy (-ST):   -1.124871
Local:           -1.290618
--------------------------
Free energy:   -8910.163315
Extrapolated:  -8909.600880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   662      0.37112    1.09727
  0   663      0.40983    0.90433
  0   664      0.42970    0.80711
  0   665      0.46475    0.64549

  1   662      0.23795    1.64309
  1   663      0.27249    1.53041
  1   664      0.37694    1.06839
  1   665      0.41769    0.86553


Fermi level: 0.39064

No gap

Forces in eV/Ang:
  0 Cu    0.02181    0.05920   -0.01486
  1 Cu   -0.05410   -0.05833   -0.03611
  2 Cu   -0.04543    0.00963   -0.01068
  3 Cu   -0.01926    0.02376    0.00375
  4 Cu    0.01183   -0.00727    0.01765
  5 Cu    0.01380   -0.01347   -0.00888
  6 Cu   -0.03001    0.04780    0.00459
  7 Cu    0.01854   -0.00144    0.00936
  8 Cu   -0.02999   -0.01750    0.00629
  9 Cu   -0.00244    0.00902    0.02915
 10 Cu   -0.00738   -0.00422    0.01795
 11 Cu   -0.02026    0.00587    0.03327
 12 Cu   -0.00765    0.00421   -0.00814
 13 Cu    0.00399    0.00985   -0.02346
 14 Cu    0.00250   -0.02508   -0.04032
 15 Cu    0.00106    0.01066   -0.02097
 16 Cu   -0.02000    0.00440   -0.00519
 17 Cu    0.01472    0.03385   -0.00588
 18 Cu    0.00771    0.00948    0.00529
 19 Cu   -0.02375    0.00002    0.00864
 20 Cu    0.01572   -0.03439   -0.02303
 21 Cu   -0.01337    0.01066    0.04001
 22 Cu   -0.02357    0.01284   -0.09002
 23 Cu   -0.00493    0.00805    0.04107
 24 Cu   -0.01328   -0.03485    0.06346
 25 Cu   -0.03939    0.01507    0.00308
 26 Cu    0.00979    0.00175   -0.01229
 27 Cu   -0.02892   -0.00110    0.00312
 28 Cu   -0.01689    0.02161    0.02239
 29 Cu   -0.00292    0.00785    0.01517
 30 Cu   -0.01790   -0.00592   -0.00993
 31 Cu   -0.00376    0.00163    0.00271
 32 Cu   -0.01996   -0.01728   -0.01353
 33 Cu    0.00222   -0.00804    0.00392
 34 Cu   -0.02651   -0.01313   -0.02267
 35 Cu    0.01510    0.01875   -0.04859
 36 Cu    0.03201   -0.00935   -0.12430
 37 Cu    0.01612   -0.04888    0.02648
 38 Cu    0.02411   -0.01666    0.00354
 39 Cu   -0.03283   -0.00713   -0.02672
 40 Cu   -0.04677    0.01507   -0.02124
 41 Cu   -0.01377    0.01373   -0.03957
 42 Cu   -0.00328   -0.00375    0.02319
 43 Cu   -0.01637   -0.00674    0.00218
 44 Cu    0.02211   -0.03733   -0.02913
 45 Cu    0.02082   -0.02021    0.00353
 46 Cu    0.00370   -0.00234   -0.00411
 47 Cu   -0.01811   -0.00958   -0.01017
 48 Cu    0.02363   -0.03444   -0.04852
 49 Cu   -0.03581    0.00388   -0.03409
 50 Cu   -0.04821    0.01413    0.01165
 51 Cu   -0.01397   -0.00248   -0.00436
 52 Cu   -0.00667    0.00423   -0.02193
 53 Cu    0.01164    0.03017    0.03420
 54 Cu    0.00646   -0.01546   -0.06320
 55 Cu    0.01330   -0.03429   -0.04411
 56 Cu    0.01132   -0.02633   -0.05005
 57 Cu   -0.02089   -0.02512    0.00864
 58 Cu    0.02018   -0.03379   -0.05158
 59 Cu   -0.01046   -0.06997   -0.00273
 60 Cu    0.01723   -0.05767   -0.03371
 61 Cu   -0.03406    0.02105   -0.08286
 62 Cu    0.02278   -0.02646    0.01026
 63 Cu    0.01421   -0.03196    0.01079
 64 Cu   -0.00122   -0.00077    0.04776
 65 Cu   -0.00627   -0.01453   -0.01115
 66 Cu    0.00705   -0.00218    0.00935
 67 Cu    0.00105    0.00662    0.01331
 68 Cu   -0.00862    0.01986    0.00181
 69 Cu   -0.00025    0.00677    0.01885
 70 Cu    0.01019   -0.00029   -0.00529
 71 Cu   -0.00507    0.00746   -0.01633
 72 Cu   -0.00823   -0.04195   -0.04602
 73 Cu   -0.00837   -0.02165    0.00861
 74 Cu   -0.02537    0.03427    0.06859
 75 Cu    0.00902   -0.03470    0.00118
 76 Cu   -0.00788   -0.03583    0.04375
 77 Cu   -0.05997    0.01246   -0.08939
 78 Cu   -0.00624    0.02181    0.13823
 79 Cu    0.02761   -0.00009    0.04970
 80 Cu   -0.00885   -0.02484    0.05980
 81 Cu    0.04509    0.02029    0.02104
 82 Cu    0.02828   -0.00920    0.03050
 83 Cu   -0.00656   -0.00197    0.04983
 84 Cu   -0.00192    0.02270    0.01214
 85 Cu   -0.00038   -0.00229   -0.00853
 86 Cu    0.01670    0.02710    0.00339
 87 Cu   -0.00482   -0.02098   -0.03825
 88 Cu   -0.03261   -0.02463    0.05353
 89 Cu    0.01617    0.01871    0.00243
 90 Cu    0.05229   -0.03631   -0.04605
 91 Cu   -0.03068    0.00144   -0.02719
 92 Cu   -0.00430   -0.01919   -0.03489
 93 Cu    0.00192   -0.01011   -0.00756
 94 Cu    0.02336   -0.00834    0.00675
 95 Cu   -0.00058   -0.00980    0.00667
 96 Cu   -0.00323   -0.00726    0.02590
 97 Cu   -0.00662   -0.01539    0.01406
 98 Cu   -0.02063    0.01970   -0.02861
 99 Cu   -0.02299   -0.02155   -0.00186
100 Cu   -0.04081   -0.02624    0.01239
101 Cu    0.02316   -0.00431   -0.02949
102 Cu   -0.03522    0.03044   -0.04204
103 Cu   -0.01272    0.01659    0.00717
104 Cu   -0.00213   -0.01546   -0.00319
105 Cu    0.02208   -0.00029    0.02763
106 Cu    0.00683   -0.01017   -0.04631
107 Cu    0.01334    0.02861    0.05658
108 Cl   -0.01377    0.13254    0.10257
109 Cl   -0.04283    0.05481    0.00239
110 Cl    0.07145    0.00104   -0.01489
111 Cl    0.01517    0.02182   -0.03954
112 Cl    0.00630   -0.03169   -0.03760
113 Cl   -0.01413   -0.00631   -0.00711
114 Cl    0.06913   -0.05648   -0.02516
115 Cl    0.05280   -0.05569    0.04924
116 Cl   -0.06352   -0.00139   -0.07234
117 Cl    0.05844    0.04247    0.07447
118 Cl   -0.10049    0.05351    0.02397
119 Cl    0.14992    0.02139   -0.05872
120 Cl    0.06555    0.15484    0.02597
121 Cl   -0.04374   -0.22482    0.05871
122 Cl    0.02374    0.00472    0.09603
123 Cl    0.16995    0.06018    0.10301
124 Cl    0.16168    0.07017    0.00533
125 Cl    0.03975    0.02071    0.02821
126 Cl   -0.01631    0.08011    0.02580
127 Cl   -0.17194    0.06244   -0.01692

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.823247   -0.093074    9.895279    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.200423    2.281582   10.057798    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.226130   -0.019850    9.996187    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.608554    2.210300    9.964703    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.855459    3.036533   12.099492    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.549884    0.734112   12.073609    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.482920    2.995740   12.154632    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.174998    0.717101   12.076169    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515396    1.492511   14.268589    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.809309    3.777017   14.277351    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.884485    1.501539   14.211381    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.195915    3.763210   14.248188    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889739   -0.008752   16.368679    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204721    2.253160   16.374848    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.253178   -0.008472   16.391688    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578572    2.253561   16.391961    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.915117    3.023585   18.480483    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.543693    0.714663   18.516391    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.503568    2.995070   18.576415    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.235089    0.732445   18.466457    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.428751    1.440742   20.724882    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.817836    3.728786   20.750033    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.857221    1.451838   20.471514    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.147142    3.722533   20.780405    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.433836    4.512886   10.093109    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.863833    4.513979    9.996693    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.160944    5.283299   12.149198    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807956    5.293296   12.114804    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.138990    6.031664   14.246994    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.499773    6.041113   14.246057    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.502632    4.522156   16.395142    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.886643    4.527348   16.333059    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.182415    5.234408   18.512848    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.794327    5.259034   18.509306    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.077865    6.014591   20.507659    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.490386    6.034959   20.598642    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.446895   -0.043315    9.916233    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.718215    2.275664   10.067406    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.089834    3.032715   12.149990    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.782478    0.736164   12.129572    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127961    1.506904   14.295415    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.431727    3.779394   14.284562    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.539410   -0.017138   16.379074    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.830247    2.262090   16.431167    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119688    3.032244   18.610351    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.830504    0.749032   18.608627    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.204393    1.471070   20.733000    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.449776    3.807901   20.720197    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.018239    4.514222    9.986050    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.420052    5.284666   12.078571    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.767805    6.022978   14.232831    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135547    4.531287   16.420018    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.475688    5.271103   18.553039    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.731018    6.019960   20.777900    ( 0.0000,  0.0000,  0.0000)
  54 Cu    10.701361   -0.039733   10.052792    ( 0.0000,  0.0000,  0.0000)
  55 Cu    12.032184    2.284192   10.026990    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.061980   -0.054198   10.001130    ( 0.0000,  0.0000,  0.0000)
  57 Cu     9.379696    2.188547    9.979394    ( 0.0000,  0.0000,  0.0000)
  58 Cu    10.690111    3.027346   12.113476    ( 0.0000,  0.0000,  0.0000)
  59 Cu     9.395736    0.782898   12.134089    ( 0.0000,  0.0000,  0.0000)
  60 Cu    13.345720    3.032534   12.058726    ( 0.0000,  0.0000,  0.0000)
  61 Cu    12.018769    0.764374   12.153983    ( 0.0000,  0.0000,  0.0000)
  62 Cu    13.338410    1.544395   14.257421    ( 0.0000,  0.0000,  0.0000)
  63 Cu    14.649680    3.783809   14.223499    ( 0.0000,  0.0000,  0.0000)
  64 Cu    10.733176    1.524217   14.275928    ( 0.0000,  0.0000,  0.0000)
  65 Cu    12.044538    3.791248   14.221421    ( 0.0000,  0.0000,  0.0000)
  66 Cu    10.734244    0.002367   16.389834    ( 0.0000,  0.0000,  0.0000)
  67 Cu    12.045922    2.293669   16.418370    ( 0.0000,  0.0000,  0.0000)
  68 Cu     8.136591   -0.018663   16.429738    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.436537    2.270956   16.441024    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.756882    3.032327   18.619648    ( 0.0000,  0.0000,  0.0000)
  71 Cu     9.455993    0.764563   18.572115    ( 0.0000,  0.0000,  0.0000)
  72 Cu    13.366031    3.049915   18.658869    ( 0.0000,  0.0000,  0.0000)
  73 Cu    12.070090    0.799434   18.524082    ( 0.0000,  0.0000,  0.0000)
  74 Cu    13.400059    1.430088   20.776668    ( 0.0000,  0.0000,  0.0000)
  75 Cu    14.669536    3.765357   20.802624    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.827518    1.493048   20.716296    ( 0.0000,  0.0000,  0.0000)
  77 Cu    12.068587    3.803778   20.801535    ( 0.0000,  0.0000,  0.0000)
  78 Cu    13.333954    4.511533    9.834720    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.669904    4.512431    9.885916    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.016001    5.261367   11.998551    ( 0.0000,  0.0000,  0.0000)
  81 Cu    14.621895    5.260659   12.070230    ( 0.0000,  0.0000,  0.0000)
  82 Cu    15.944984    6.044467   14.238012    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.347193    6.041801   14.208837    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.351975    4.530782   16.397983    ( 0.0000,  0.0000,  0.0000)
  85 Cu    10.756250    4.528508   16.418677    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.052173    5.275845   18.611158    ( 0.0000,  0.0000,  0.0000)
  87 Cu    14.667091    5.273351   18.522066    ( 0.0000,  0.0000,  0.0000)
  88 Cu    16.014923    5.999336   20.495658    ( 0.0000,  0.0000,  0.0000)
  89 Cu    13.439273    6.039814   20.645719    ( 0.0000,  0.0000,  0.0000)
  90 Cu    13.263755    0.032095   10.034328    ( 0.0000,  0.0000,  0.0000)
  91 Cu    14.680790    2.243640    9.959755    ( 0.0000,  0.0000,  0.0000)
  92 Cu    15.974229    2.992618   12.116265    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.635548    0.780544   12.102447    ( 0.0000,  0.0000,  0.0000)
  94 Cu    15.956289    1.509114   14.264925    ( 0.0000,  0.0000,  0.0000)
  95 Cu    17.271927    3.773881   14.239299    ( 0.0000,  0.0000,  0.0000)
  96 Cu    13.347469    0.014054   16.359959    ( 0.0000,  0.0000,  0.0000)
  97 Cu    14.648076    2.286608   16.404791    ( 0.0000,  0.0000,  0.0000)
  98 Cu    15.958042    2.999407   18.536161    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.658710    0.782354   18.541320    ( 0.0000,  0.0000,  0.0000)
 100 Cu    16.025348    1.534312   20.759938    ( 0.0000,  0.0000,  0.0000)
 101 Cu    17.319618    3.788622   20.505172    ( 0.0000,  0.0000,  0.0000)
 102 Cu    15.979408    4.494740   10.012214    ( 0.0000,  0.0000,  0.0000)
 103 Cu    17.239440    5.284191   12.105125    ( 0.0000,  0.0000,  0.0000)
 104 Cu    18.564372    6.060977   14.226050    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.964268    4.529724   16.362864    ( 0.0000,  0.0000,  0.0000)
 106 Cu    17.298958    5.293283   18.445946    ( 0.0000,  0.0000,  0.0000)
 107 Cu    18.588229    5.987043   20.552857    ( 0.0000,  0.0000,  0.0000)
 108 Cl     3.558720    1.887120   22.536684    ( 0.0000,  0.0000,  0.0000)
 109 Cl     6.799171    1.941719   22.519796    ( 0.0000,  0.0000,  0.0000)
 110 Cl     5.447498    4.785410   22.515157    ( 0.0000,  0.0000,  0.0000)
 111 Cl     8.326959   -0.858884   22.590958    ( 0.0000,  0.0000,  0.0000)
 112 Cl    11.705368   -0.104655   22.561164    ( 0.0000,  0.0000,  0.0000)
 113 Cl     9.910873    2.526947   22.587236    ( 0.0000,  0.0000,  0.0000)
 114 Cl    13.171970    2.925058   22.616884    ( 0.0000,  0.0000,  0.0000)
 115 Cl    16.358343    3.448726   22.506015    ( 0.0000,  0.0000,  0.0000)
 116 Cl    15.088358    0.272185   22.529373    ( 0.0000,  0.0000,  0.0000)
 117 Cl     8.865183    5.560316   22.540694    ( 0.0000,  0.0000,  0.0000)
 118 Cl    16.024479    3.021401    8.120382    ( 0.0000,  0.0000,  0.0000)
 119 Cl    12.554714    3.221235    7.868455    ( 0.0000,  0.0000,  0.0000)
 120 Cl    13.673471    5.589210    7.769127    ( 0.0000,  0.0000,  0.0000)
 121 Cl    11.446187    0.874592    7.985256    ( 0.0000,  0.0000,  0.0000)
 122 Cl     7.733417    1.389411    8.199312    ( 0.0000,  0.0000,  0.0000)
 123 Cl     9.353088    3.688831    8.172217    ( 0.0000,  0.0000,  0.0000)
 124 Cl     5.993483    4.814664    7.959867    ( 0.0000,  0.0000,  0.0000)
 125 Cl     2.752185    6.059520    8.166135    ( 0.0000,  0.0000,  0.0000)
 126 Cl     3.183674    1.492563    8.152320    ( 0.0000,  0.0000,  0.0000)
 127 Cl     9.662956    6.384911    7.623251    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.702014    0.000000    0.000000    90     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:  15.702014   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:48:00 -8912.222217  -1.96
iter:   2 09:54:25 -8916.863735  -2.30  -2.21
iter:   3 10:00:56 -8910.180877  -2.74  -1.99
iter:   4 10:07:29 -8909.843260  -4.15  -2.54
iter:   5 10:14:00 -8909.782877c -4.28  -2.71
iter:   6 10:20:32 -8909.708559c -3.80  -2.79
iter:   7 10:27:02 -8909.685341c -4.26  -2.97
iter:   8 10:33:32 -8909.683822c -4.80  -3.17
iter:   9 10:40:01 -8909.682437c -4.89  -3.25
iter:  10 10:46:18 -8909.680282c -5.18  -3.43
iter:  11 10:52:14 -8909.678265c -5.44  -3.66
iter:  12 10:58:12 -8909.678392c -6.41  -3.75
iter:  13 11:04:09 -8909.677927c -5.74  -3.81
iter:  14 11:10:07 -8909.678075c -6.15  -3.98
iter:  15 11:16:04 -8909.677861c -6.52  -3.99
iter:  16 11:22:06 -8909.677783c -6.84  -4.26c
iter:  17 11:28:16 -8909.677806c -7.08  -4.38c
iter:  18 11:34:28 -8909.677744c -7.26  -4.45c
iter:  19 11:40:40 -8909.677731c -7.86c -4.66c

Converged after 19 iterations.

Dipole moment: (21.742431, 16.263422, -0.159330) |e|*Ang

Energy contributions relative to reference atoms: (reference = -5113415.786755)

Kinetic:       +1010.818247
Potential:     -1065.221691
External:        +0.000000
XC:            -8853.419115
Entropy (-ST):   -1.134137
Local:           -1.288104
--------------------------
Free energy:   -8910.244800
Extrapolated:  -8909.677731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   662      0.37059    1.06346
  0   663      0.40353    0.89915
  0   664      0.42416    0.79849
  0   665      0.46271    0.62255

  1   662      0.23013    1.64451
  1   663      0.26968    1.51393
  1   664      0.37500    1.04145
  1   665      0.40584    0.88777


Fermi level: 0.38330

No gap

Forces in eV/Ang:
  0 Cu    0.00790    0.05742   -0.03726
  1 Cu   -0.04179   -0.02184   -0.07308
  2 Cu   -0.01355    0.01926   -0.01007
  3 Cu   -0.08075    0.05894    0.00315
  4 Cu    0.03293   -0.01110    0.02802
  5 Cu    0.01391   -0.02363   -0.01437
  6 Cu   -0.02886    0.03888   -0.04995
  7 Cu    0.04668    0.00275    0.01605
  8 Cu   -0.03540    0.00946   -0.00622
  9 Cu   -0.01561    0.00829    0.04213
 10 Cu   -0.00133   -0.00695    0.01354
 11 Cu   -0.01938    0.02396    0.05179
 12 Cu   -0.00731    0.00931   -0.01211
 13 Cu   -0.00569    0.01415   -0.00597
 14 Cu   -0.00086   -0.01782   -0.02657
 15 Cu    0.00078    0.01777   -0.03472
 16 Cu   -0.02790    0.00444   -0.00394
 17 Cu    0.00872    0.05285   -0.03847
 18 Cu    0.00756    0.00515    0.01403
 19 Cu   -0.03752   -0.00121    0.01972
 20 Cu    0.00903   -0.04058   -0.04804
 21 Cu   -0.03288    0.03879    0.08799
 22 Cu    0.00792    0.02317    0.04471
 23 Cu   -0.01999    0.01283    0.03922
 24 Cu    0.00467   -0.06261    0.03305
 25 Cu   -0.06859   -0.00539    0.00822
 26 Cu    0.00773    0.00655   -0.02221
 27 Cu   -0.00854   -0.00993   -0.02230
 28 Cu   -0.03140    0.02082    0.01563
 29 Cu   -0.00733   -0.00276    0.01402
 30 Cu   -0.02512   -0.00275    0.01492
 31 Cu   -0.01372    0.00250    0.01181
 32 Cu    0.00683   -0.00430   -0.01289
 33 Cu    0.01692   -0.01475    0.00014
 34 Cu   -0.04241   -0.00557    0.00497
 35 Cu    0.02700    0.02327   -0.00861
 36 Cu    0.04405    0.00247   -0.17347
 37 Cu   -0.00580   -0.07023    0.02004
 38 Cu    0.03500   -0.04052    0.02099
 39 Cu   -0.01587   -0.01497   -0.03837
 40 Cu   -0.04939   -0.00308   -0.04244
 41 Cu    0.00753    0.01542   -0.06236
 42 Cu   -0.01226    0.00425    0.03870
 43 Cu   -0.02384   -0.01721    0.01655
 44 Cu    0.02341   -0.03746   -0.04166
 45 Cu    0.01472   -0.01013   -0.00657
 46 Cu   -0.00155    0.02161   -0.00084
 47 Cu   -0.05568   -0.00524   -0.00489
 48 Cu    0.03802   -0.01097   -0.08276
 49 Cu   -0.03459   -0.00439   -0.03798
 50 Cu   -0.06047    0.01646    0.02593
 51 Cu   -0.01039   -0.00838   -0.02199
 52 Cu   -0.01540    0.01717   -0.03446
 53 Cu   -0.02107    0.08425    0.03616
 54 Cu    0.01323   -0.02756   -0.11638
 55 Cu   -0.01778   -0.10211   -0.01675
 56 Cu    0.02966   -0.04294   -0.04238
 57 Cu   -0.00814    0.03219    0.02374
 58 Cu    0.03679   -0.04676   -0.07235
 59 Cu   -0.00362   -0.09401   -0.05131
 60 Cu    0.01116   -0.03575    0.01251
 61 Cu   -0.01611    0.00805   -0.16099
 62 Cu    0.01353   -0.05859    0.00254
 63 Cu    0.02055   -0.03134    0.02838
 64 Cu   -0.00074   -0.01186    0.01846
 65 Cu    0.00413   -0.03784    0.01074
 66 Cu    0.01188    0.00019    0.03728
 67 Cu    0.00524   -0.00718    0.03010
 68 Cu   -0.01902    0.04252    0.00728
 69 Cu   -0.00280    0.01249   -0.00084
 70 Cu    0.00223   -0.01035   -0.03342
 71 Cu   -0.01272    0.00648   -0.02917
 72 Cu   -0.01038   -0.09679   -0.08445
 73 Cu   -0.00149   -0.04688    0.01633
 74 Cu   -0.02430    0.04704    0.09017
 75 Cu    0.08225    0.00593    0.00830
 76 Cu   -0.02153   -0.06567    0.05130
 77 Cu   -0.05822    0.00635   -0.12422
 78 Cu   -0.02696    0.05386    0.16547
 79 Cu    0.17210    0.07950    0.23283
 80 Cu    0.01773   -0.01718    0.10579
 81 Cu    0.05353    0.03817   -0.00649
 82 Cu    0.02538    0.01274    0.02887
 83 Cu    0.00428   -0.01143    0.10871
 84 Cu   -0.01109    0.01089    0.02248
 85 Cu    0.00507   -0.00550   -0.00969
 86 Cu    0.00599    0.04308   -0.02389
 87 Cu   -0.02386   -0.05281   -0.04873
 88 Cu   -0.01791   -0.01157    0.00582
 89 Cu   -0.00183   -0.02656    0.01773
 90 Cu    0.07866   -0.08453   -0.09534
 91 Cu   -0.06670   -0.01748    0.02028
 92 Cu   -0.01792    0.01448   -0.04903
 93 Cu   -0.02084   -0.02991    0.01228
 94 Cu    0.03314   -0.01153   -0.01119
 95 Cu   -0.00966   -0.01456    0.00190
 96 Cu   -0.00297    0.00315    0.04840
 97 Cu   -0.00355   -0.03909    0.01728
 98 Cu   -0.01560    0.02227   -0.00979
 99 Cu   -0.02350   -0.01192    0.03060
100 Cu   -0.04821   -0.10098   -0.00470
101 Cu    0.04118   -0.04339    0.00472
102 Cu   -0.04540    0.05409   -0.06511
103 Cu   -0.01752    0.02723    0.03055
104 Cu    0.00456   -0.02262    0.01828
105 Cu    0.02082   -0.00706    0.03024
106 Cu    0.00308   -0.03333   -0.04077
107 Cu    0.03060    0.05849    0.07085
108 Cl   -0.10893    0.08992    0.02731
109 Cl   -0.08368    0.05707   -0.00464
110 Cl    0.11563    0.05401   -0.05087
111 Cl   -0.00809    0.02567   -0.05889
112 Cl   -0.00840   -0.10074   -0.00999
113 Cl   -0.01238    0.00408   -0.03400
114 Cl    0.16451   -0.08527   -0.05834
115 Cl    0.12066   -0.01265    0.06814
116 Cl   -0.05247    0.03319   -0.09723
117 Cl    0.05462    0.12180    0.06744
118 Cl   -0.28044    0.15147    0.05164
119 Cl    0.29117    0.08668   -0.12689
120 Cl    0.14671    0.18256   -0.00892
121 Cl   -0.13419   -0.41638    0.04202
122 Cl    0.03070    0.03214    0.15365
123 Cl    0.16085    0.05685    0.03533
124 Cl    0.21757    0.06529    0.09594
125 Cl    0.06135   -0.01619    0.03906
126 Cl    0.00544    0.13280    0.01589
127 Cl   -0.32564    0.09538   -0.01879

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.824299   -0.108147    9.881673    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.198232    2.265217   10.086250    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.217635   -0.018364   10.004036    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.627454    2.199976    9.972097    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.846412    3.040856   12.105390    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.550786    0.727296   12.074774    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.471147    2.997434   12.177687    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.162805    0.704340   12.070512    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508092    1.480356   14.271046    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.804839    3.777838   14.282487    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.877174    1.499175   14.212653    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.186615    3.759494   14.249415    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.885222   -0.012615   16.368446    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205379    2.247381   16.368225    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.247142   -0.014817   16.381286    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.574175    2.247935   16.388509    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.909651    3.019636   18.467981    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.530469    0.709452   18.511500    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500006    2.988942   18.577295    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.240593    0.722959   18.458684    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.442182    1.422351   20.731210    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.821280    3.718956   20.738129    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.856976    1.441829   20.460029    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.147937    3.721082   20.808146    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.417000    4.501997   10.097575    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.862294    4.521483    9.988960    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.151368    5.282177   12.151779    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.795312    5.286997   12.118412    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.134336    6.030341   14.249329    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.493318    6.040949   14.243876    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.498232    4.517972   16.387208    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.881468    4.525144   16.320018    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.168323    5.219513   18.501063    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.789984    5.251930   18.504448    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.082397    5.999699   20.504877    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.480962    6.021531   20.569822    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.437587   -0.059550    9.841230    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.703538    2.265442   10.091885    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.079103    3.035861   12.147485    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.758507    0.724969   12.120432    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.113481    1.513993   14.304238    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.421136    3.781730   14.284429    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.544657   -0.025314   16.379985    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.828315    2.259815   16.436768    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.122058    3.023494   18.617565    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.836899    0.737835   18.618969    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.208957    1.455271   20.744341    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.457151    3.791593   20.731332    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.998901    4.490917    9.947244    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.397207    5.286929   12.057987    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.760566    6.020765   14.223318    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.133615    4.530078   16.428710    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.484659    5.261267   18.559227    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.748452    5.999448   20.800643    ( 0.0000,  0.0000,  0.0000)
  54 Cu    10.689711   -0.068125   10.098542    ( 0.0000,  0.0000,  0.0000)
  55 Cu    12.027252    2.291098    9.998509    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.038052   -0.098462    9.992324    ( 0.0000,  0.0000,  0.0000)
  57 Cu     9.356211    2.126428    9.984282    ( 0.0000,  0.0000,  0.0000)
  58 Cu    10.673164    3.010040   12.108256    ( 0.0000,  0.0000,  0.0000)
  59 Cu     9.366095    0.769841   12.159912    ( 0.0000,  0.0000,  0.0000)
  60 Cu    13.345390    3.005679   12.026758    ( 0.0000,  0.0000,  0.0000)
  61 Cu    11.993106    0.766051   12.174501    ( 0.0000,  0.0000,  0.0000)
  62 Cu    13.335824    1.549156   14.252169    ( 0.0000,  0.0000,  0.0000)
  63 Cu    14.642840    3.772108   14.213707    ( 0.0000,  0.0000,  0.0000)
  64 Cu    10.723185    1.530379   14.297737    ( 0.0000,  0.0000,  0.0000)
  65 Cu    12.038599    3.790946   14.202880    ( 0.0000,  0.0000,  0.0000)
  66 Cu    10.734844    0.005760   16.386049    ( 0.0000,  0.0000,  0.0000)
  67 Cu    12.046584    2.303403   16.418569    ( 0.0000,  0.0000,  0.0000)
  68 Cu     8.138739   -0.021262   16.431073    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.434840    2.274239   16.456617    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.762198    3.035323   18.630070    ( 0.0000,  0.0000,  0.0000)
  71 Cu     9.462645    0.769644   18.574507    ( 0.0000,  0.0000,  0.0000)
  72 Cu    13.361172    3.054964   18.656763    ( 0.0000,  0.0000,  0.0000)
  73 Cu    12.067602    0.806233   18.530992    ( 0.0000,  0.0000,  0.0000)
  74 Cu    13.387576    1.418097   20.807875    ( 0.0000,  0.0000,  0.0000)
  75 Cu    14.621425    3.745979   20.775400    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.828108    1.499873   20.734214    ( 0.0000,  0.0000,  0.0000)
  77 Cu    12.062872    3.801735   20.800681    ( 0.0000,  0.0000,  0.0000)
  78 Cu    13.326841    4.471003    9.881661    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.656147    4.495812    9.916399    ( 0.0000,  0.0000,  0.0000)
  80 Cu    11.993312    5.239068   11.996001    ( 0.0000,  0.0000,  0.0000)
  81 Cu    14.618796    5.238005   12.099368    ( 0.0000,  0.0000,  0.0000)
  82 Cu    15.940957    6.036696   14.244796    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.337034    6.041061   14.205564    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.353772    4.537150   16.387958    ( 0.0000,  0.0000,  0.0000)
  85 Cu    10.758216    4.528289   16.416719    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.061130    5.276191   18.617427    ( 0.0000,  0.0000,  0.0000)
  87 Cu    14.672406    5.282590   18.510897    ( 0.0000,  0.0000,  0.0000)
  88 Cu    16.002630    5.979276   20.496009    ( 0.0000,  0.0000,  0.0000)
  89 Cu    13.445263    6.046756   20.635392    ( 0.0000,  0.0000,  0.0000)
  90 Cu    13.253907    0.046860   10.038919    ( 0.0000,  0.0000,  0.0000)
  91 Cu    14.706748    2.247380    9.891531    ( 0.0000,  0.0000,  0.0000)
  92 Cu    15.972132    2.972859   12.101192    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.633140    0.785097   12.085848    ( 0.0000,  0.0000,  0.0000)
  94 Cu    15.950185    1.505682   14.264339    ( 0.0000,  0.0000,  0.0000)
  95 Cu    17.263884    3.771143   14.231710    ( 0.0000,  0.0000,  0.0000)
  96 Cu    13.343714    0.017766   16.351007    ( 0.0000,  0.0000,  0.0000)
  97 Cu    14.641987    2.290360   16.399839    ( 0.0000,  0.0000,  0.0000)
  98 Cu    15.948883    2.999097   18.519108    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.651359    0.784639   18.534241    ( 0.0000,  0.0000,  0.0000)
 100 Cu    16.014990    1.537412   20.776933    ( 0.0000,  0.0000,  0.0000)
 101 Cu    17.304899    3.790805   20.483315    ( 0.0000,  0.0000,  0.0000)
 102 Cu    15.983818    4.488283   10.014433    ( 0.0000,  0.0000,  0.0000)
 103 Cu    17.229767    5.287810   12.096066    ( 0.0000,  0.0000,  0.0000)
 104 Cu    18.554222    6.062753   14.211932    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.963442    4.528332   16.354881    ( 0.0000,  0.0000,  0.0000)
 106 Cu    17.289891    5.300935   18.431916    ( 0.0000,  0.0000,  0.0000)
 107 Cu    18.580519    5.978567   20.531960    ( 0.0000,  0.0000,  0.0000)
 108 Cl     3.620381    2.030446   22.485688    ( 0.0000,  0.0000,  0.0000)
 109 Cl     6.814226    1.978506   22.521914    ( 0.0000,  0.0000,  0.0000)
 110 Cl     5.498063    4.843649   22.520725    ( 0.0000,  0.0000,  0.0000)
 111 Cl     8.377055   -0.806339   22.602972    ( 0.0000,  0.0000,  0.0000)
 112 Cl    11.731302   -0.087831   22.560490    ( 0.0000,  0.0000,  0.0000)
 113 Cl     9.887099    2.516216   22.612108    ( 0.0000,  0.0000,  0.0000)
 114 Cl    13.100504    2.936311   22.652823    ( 0.0000,  0.0000,  0.0000)
 115 Cl    16.293611    3.376563   22.466384    ( 0.0000,  0.0000,  0.0000)
 116 Cl    15.029153    0.231941   22.521854    ( 0.0000,  0.0000,  0.0000)
 117 Cl     8.904445    5.585751   22.537133    ( 0.0000,  0.0000,  0.0000)
 118 Cl    16.108933    3.064639    8.090617    ( 0.0000,  0.0000,  0.0000)
 119 Cl    12.690077    3.195425    7.798689    ( 0.0000,  0.0000,  0.0000)
 120 Cl    13.622036    5.656594    7.869070    ( 0.0000,  0.0000,  0.0000)
 121 Cl    11.553393    0.867707    8.066208    ( 0.0000,  0.0000,  0.0000)
 122 Cl     7.751543    1.401167    8.258831    ( 0.0000,  0.0000,  0.0000)
 123 Cl     9.542745    3.672667    8.229804    ( 0.0000,  0.0000,  0.0000)
 124 Cl     6.140693    4.917215    8.007102    ( 0.0000,  0.0000,  0.0000)
 125 Cl     2.807518    6.089576    8.161754    ( 0.0000,  0.0000,  0.0000)
 126 Cl     3.177439    1.540146    8.168829    ( 0.0000,  0.0000,  0.0000)
 127 Cl     9.515943    6.482268    7.528866    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.702014    0.000000    0.000000    90     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:  15.702014   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:50:35 -8913.145121  -1.75
iter:   2 11:56:47 -8919.655435  -2.16  -2.14
iter:   3 12:02:59 -8910.788889  -2.53  -1.93
iter:   4 12:09:12 -8910.014422  -3.75  -2.40
iter:   5 12:15:25 -8909.898968  -3.97  -2.63
iter:   6 12:21:37 -8909.776932c -3.53  -2.71
iter:   7 12:27:52 -8909.750723c -4.36  -2.96
iter:   8 12:34:07 -8909.767455c -4.42  -3.07
iter:   9 12:40:20 -8909.754537c -5.03  -3.14
iter:  10 12:46:32 -8909.742073c -4.96  -3.20
iter:  11 12:52:43 -8909.747579c -4.92  -3.39
iter:  12 12:58:55 -8909.746259c -5.92  -3.62
iter:  13 13:05:06 -8909.743921c -6.19  -3.67
iter:  14 13:11:16 -8909.743690c -5.30  -3.74
iter:  15 13:17:27 -8909.743842c -6.30  -3.97
iter:  16 13:23:38 -8909.743531c -6.35  -4.12c
iter:  17 13:29:51 -8909.743301c -6.19  -4.26c
iter:  18 13:36:04 -8909.743651c -7.36  -4.38c
iter:  19 13:42:15 -8909.743415c -7.93c -4.44c

Converged after 19 iterations.

Dipole moment: (23.245600, 20.240953, -0.054496) |e|*Ang

Energy contributions relative to reference atoms: (reference = -5113415.786755)

Kinetic:       +1016.098183
Potential:     -1069.493434
External:        +0.000000
XC:            -8854.541586
Entropy (-ST):   -1.127084
Local:           -1.243037
--------------------------
Free energy:   -8910.306957
Extrapolated:  -8909.743415

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   662      0.36857    1.01318
  0   663      0.39258    0.89356
  0   664      0.41393    0.78959
  0   665      0.45988    0.58358

  1   662      0.21632    1.64950
  1   663      0.26671    1.47961
  1   664      0.32246    1.23900
  1   665      0.37595    0.97627


Fermi level: 0.37121

No gap

Forces in eV/Ang:
  0 Cu   -0.00506    0.07658   -0.05019
  1 Cu   -0.02714    0.03636   -0.11571
  2 Cu    0.04540    0.02962    0.00200
  3 Cu   -0.15179    0.08844   -0.03047
  4 Cu    0.04548   -0.01240    0.02568
  5 Cu    0.00872   -0.02563   -0.02865
  6 Cu   -0.01330    0.00980   -0.11365
  7 Cu    0.06209    0.00720    0.02354
  8 Cu   -0.02833    0.04634   -0.02079
  9 Cu   -0.02638   -0.00193    0.04738
 10 Cu    0.00995   -0.00756    0.00483
 11 Cu   -0.01161    0.03827    0.06096
 12 Cu   -0.00640    0.00882   -0.01513
 13 Cu   -0.01973    0.01589    0.02517
 14 Cu   -0.00592   -0.00329    0.00767
 15 Cu   -0.00075    0.02289   -0.04582
 16 Cu   -0.02865   -0.01540    0.01299
 17 Cu    0.02513    0.06886   -0.03290
 18 Cu   -0.00017    0.00325    0.02433
 19 Cu   -0.06310    0.00010    0.05082
 20 Cu    0.01954   -0.02808   -0.08172
 21 Cu   -0.05207    0.06756    0.12120
 22 Cu   -0.01921   -0.00365    0.05458
 23 Cu   -0.00663    0.11057   -0.06656
 24 Cu    0.01508   -0.07516    0.01738
 25 Cu   -0.08294   -0.03225    0.01213
 26 Cu    0.00852    0.00360   -0.03938
 27 Cu    0.01864   -0.02257   -0.06329
 28 Cu   -0.03871    0.00930    0.00340
 29 Cu   -0.01108   -0.01845    0.01285
 30 Cu   -0.02433    0.00285    0.05197
 31 Cu   -0.02710    0.00478    0.03249
 32 Cu    0.04662    0.01940   -0.00734
 33 Cu    0.03515   -0.01896   -0.00111
 34 Cu   -0.06381    0.01056   -0.00156
 35 Cu    0.03747    0.04095    0.02789
 36 Cu    0.02985    0.02015   -0.22354
 37 Cu   -0.04819   -0.06146    0.03075
 38 Cu    0.04186   -0.05659    0.03050
 39 Cu    0.01717   -0.03475   -0.03218
 40 Cu   -0.03179   -0.03178   -0.05580
 41 Cu    0.03727    0.00836   -0.07096
 42 Cu   -0.02615    0.01568    0.03831
 43 Cu   -0.02834   -0.02114    0.02862
 44 Cu    0.01034   -0.01726   -0.03892
 45 Cu    0.00103    0.01146   -0.02030
 46 Cu   -0.00155    0.04520    0.00206
 47 Cu   -0.08685    0.00941    0.00021
 48 Cu    0.10755    0.01593   -0.12332
 49 Cu   -0.02369   -0.02103   -0.02734
 50 Cu   -0.05201    0.01129    0.04008
 51 Cu   -0.00296   -0.01401   -0.04481
 52 Cu   -0.03049    0.02750   -0.02902
 53 Cu   -0.05593    0.12758    0.02611
 54 Cu    0.01725   -0.04034   -0.17864
 55 Cu   -0.04258   -0.13995    0.00697
 56 Cu    0.06229   -0.05994    0.01540
 57 Cu    0.06063    0.18836    0.08488
 58 Cu    0.04332   -0.05735   -0.05809
 59 Cu    0.01213   -0.09767   -0.10020
 60 Cu   -0.01148   -0.00222    0.09071
 61 Cu    0.02068   -0.02145   -0.20619
 62 Cu   -0.01393   -0.08897   -0.01385
 63 Cu    0.02253   -0.02065    0.05014
 64 Cu   -0.00401   -0.02660   -0.04205
 65 Cu    0.01141   -0.06063    0.04586
 66 Cu    0.01127    0.00278    0.06307
 67 Cu    0.00463   -0.03140    0.03758
 68 Cu   -0.02716    0.06249    0.00945
 69 Cu   -0.00780    0.01580   -0.04307
 70 Cu   -0.01539   -0.02119   -0.06019
 71 Cu   -0.02537    0.00058   -0.02927
 72 Cu   -0.01391   -0.14068   -0.12046
 73 Cu    0.01254   -0.05952    0.02288
 74 Cu   -0.02129    0.04830    0.10302
 75 Cu    0.18550    0.05997    0.04021
 76 Cu   -0.03471   -0.10100    0.05482
 77 Cu   -0.02889   -0.02256   -0.11207
 78 Cu   -0.00972    0.11011    0.03341
 79 Cu    0.42665    0.26849    0.67067
 80 Cu    0.07236    0.01993    0.18675
 81 Cu    0.03670    0.05171   -0.04868
 82 Cu    0.00670    0.04344    0.01132
 83 Cu    0.01751   -0.02420    0.16361
 84 Cu   -0.01902   -0.01314    0.02994
 85 Cu    0.00750   -0.00720   -0.01228
 86 Cu   -0.01707    0.04325   -0.05541
 87 Cu   -0.05920   -0.09134   -0.05439
 88 Cu   -0.01130    0.04609    0.02417
 89 Cu   -0.02027   -0.08464    0.03503
 90 Cu    0.08770   -0.11877   -0.13404
 91 Cu   -0.11657   -0.03239    0.05687
 92 Cu   -0.03643    0.06213   -0.05299
 93 Cu   -0.04824   -0.05276    0.03726
 94 Cu    0.03331   -0.01109   -0.03837
 95 Cu   -0.02317   -0.01579   -0.00720
 96 Cu    0.00045    0.01063    0.06922
 97 Cu    0.00632   -0.06036    0.01173
 98 Cu   -0.00120    0.01378    0.02383
 99 Cu   -0.01498    0.00030    0.06523
100 Cu   -0.03703   -0.18881   -0.06187
101 Cu    0.06358   -0.09631    0.04306
102 Cu   -0.05089    0.05661   -0.08301
103 Cu   -0.01997    0.02898    0.04914
104 Cu    0.00860   -0.02543    0.05090
105 Cu    0.00935   -0.01499    0.02288
106 Cu    0.01519   -0.06491   -0.03829
107 Cu    0.04494    0.06430    0.05210
108 Cl   -0.26286   -0.05309    0.12918
109 Cl   -0.15497    0.02482   -0.01050
110 Cl    0.17116    0.10766   -0.07179
111 Cl   -0.05349    0.01999   -0.07600
112 Cl   -0.04366   -0.19436   -0.03939
113 Cl    0.00996    0.03452   -0.07065
114 Cl    0.27041   -0.08905   -0.12739
115 Cl    0.18257    0.06747    0.10395
116 Cl   -0.01187    0.08134   -0.08054
117 Cl    0.05630    0.19397    0.07521
118 Cl   -0.41615    0.25166    0.12524
119 Cl    0.36757    0.03571   -0.11421
120 Cl    0.15462    0.08365    0.01375
121 Cl   -0.11738   -0.47954    0.02390
122 Cl   -0.06103    0.08261    0.03956
123 Cl   -0.09386   -0.01553   -0.41003
124 Cl    0.20405   -0.00162    0.17703
125 Cl    0.10037   -0.06173    0.03665
126 Cl    0.00209    0.19873    0.05222
127 Cl   -0.34909   -0.02383    0.06891

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.830925   -0.094362    9.880722    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.191532    2.256233   10.082814    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.213410   -0.016497   10.003315    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.614720    2.208386    9.969796    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.848164    3.039407   12.108578    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.555461    0.725497   12.071151    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.466159    3.005534   12.181584    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.166292    0.704066   12.071523    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.500198    1.478830   14.271051    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.803225    3.779734   14.285293    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.874898    1.498997   14.215259    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.182234    3.761488   14.254698    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.882605   -0.011502   16.370161    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204909    2.248694   16.366432    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.248003   -0.019371   16.374339    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.573600    2.249675   16.384529    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.906804    3.019946   18.465260    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.530138    0.717539   18.507153    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.501425    2.990847   18.579695    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.235671    0.724248   18.461640    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.445918    1.417018   20.723495    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.821660    3.721185   20.744664    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.859111    1.449093   20.465810    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.151155    3.731833   20.811785    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.415430    4.497980   10.096512    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.854349    4.522217    9.991832    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.152371    5.283398   12.149992    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.791518    5.287075   12.119561    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128791    6.034092   14.253162    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.492641    6.041526   14.244948    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.495364    4.517276   16.387116    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.880013    4.525768   16.321177    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.165085    5.218625   18.500172    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.790692    5.249129   18.504921    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.080350    5.997387   20.513053    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.483068    6.025522   20.559999    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.442209   -0.059984    9.808547    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.701079    2.258781   10.105758    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.083462    3.032426   12.145384    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.750595    0.720625   12.114273    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.103596    1.516824   14.298311    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.418317    3.783651   14.273630    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.541185   -0.025635   16.386531    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.823276    2.258967   16.436212    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.125363    3.016468   18.610635    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.839396    0.733700   18.618616    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.207107    1.456478   20.744623    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.451136    3.791738   20.726562    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.004704    4.485714    9.932808    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.388135    5.287175   12.049626    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748733    6.024138   14.225238    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.130082    4.529442   16.426695    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.482605    5.261252   18.556955    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.747073    6.004955   20.806983    ( 0.0000,  0.0000,  0.0000)
  54 Cu    10.693232   -0.071697   10.088645    ( 0.0000,  0.0000,  0.0000)
  55 Cu    12.029672    2.287163    9.975609    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.045469   -0.109312    9.989360    ( 0.0000,  0.0000,  0.0000)
  57 Cu     9.359433    2.125325    9.993268    ( 0.0000,  0.0000,  0.0000)
  58 Cu    10.677554    2.998360   12.098854    ( 0.0000,  0.0000,  0.0000)
  59 Cu     9.362774    0.753611   12.161970    ( 0.0000,  0.0000,  0.0000)
  60 Cu    13.349435    2.991961   12.028286    ( 0.0000,  0.0000,  0.0000)
  61 Cu    11.988084    0.768674   12.161613    ( 0.0000,  0.0000,  0.0000)
  62 Cu    13.340402    1.540975   14.253490    ( 0.0000,  0.0000,  0.0000)
  63 Cu    14.646887    3.763685   14.218361    ( 0.0000,  0.0000,  0.0000)
  64 Cu    10.722166    1.529224   14.303452    ( 0.0000,  0.0000,  0.0000)
  65 Cu    12.037328    3.785585   14.200768    ( 0.0000,  0.0000,  0.0000)
  66 Cu    10.737109    0.005491   16.389476    ( 0.0000,  0.0000,  0.0000)
  67 Cu    12.047535    2.303277   16.419675    ( 0.0000,  0.0000,  0.0000)
  68 Cu     8.135940   -0.015397   16.429132    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.434008    2.276591   16.455133    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.764213    3.034523   18.627623    ( 0.0000,  0.0000,  0.0000)
  71 Cu     9.463227    0.770466   18.571343    ( 0.0000,  0.0000,  0.0000)
  72 Cu    13.356926    3.044878   18.640772    ( 0.0000,  0.0000,  0.0000)
  73 Cu    12.063343    0.798544   18.537087    ( 0.0000,  0.0000,  0.0000)
  74 Cu    13.376580    1.419736   20.813522    ( 0.0000,  0.0000,  0.0000)
  75 Cu    14.628869    3.738549   20.775801    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.825477    1.492223   20.741655    ( 0.0000,  0.0000,  0.0000)
  77 Cu    12.053875    3.799373   20.780088    ( 0.0000,  0.0000,  0.0000)
  78 Cu    13.329027    4.476265    9.919818    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.689374    4.511344    9.975016    ( 0.0000,  0.0000,  0.0000)
  80 Cu    11.992093    5.236065   12.022698    ( 0.0000,  0.0000,  0.0000)
  81 Cu    14.629660    5.239118   12.112491    ( 0.0000,  0.0000,  0.0000)
  82 Cu    15.946469    6.034842   14.251569    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.335541    6.039241   14.221117    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.353564    4.540498   16.388701    ( 0.0000,  0.0000,  0.0000)
  85 Cu    10.757152    4.528552   16.412642    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.063625    5.281879   18.615724    ( 0.0000,  0.0000,  0.0000)
  87 Cu    14.671005    5.276907   18.506787    ( 0.0000,  0.0000,  0.0000)
  88 Cu    16.000055    5.966825   20.502810    ( 0.0000,  0.0000,  0.0000)
  89 Cu    13.449685    6.047404   20.632400    ( 0.0000,  0.0000,  0.0000)
  90 Cu    13.261203    0.040350   10.031819    ( 0.0000,  0.0000,  0.0000)
  91 Cu    14.697547    2.246880    9.884035    ( 0.0000,  0.0000,  0.0000)
  92 Cu    15.973656    2.969170   12.092714    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.636442    0.778795   12.087006    ( 0.0000,  0.0000,  0.0000)
  94 Cu    15.955314    1.502978   14.263260    ( 0.0000,  0.0000,  0.0000)
  95 Cu    17.262719    3.769107   14.231244    ( 0.0000,  0.0000,  0.0000)
  96 Cu    13.343987    0.016063   16.356686    ( 0.0000,  0.0000,  0.0000)
  97 Cu    14.641861    2.286207   16.401313    ( 0.0000,  0.0000,  0.0000)
  98 Cu    15.943509    3.001512   18.514502    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.647893    0.777224   18.533429    ( 0.0000,  0.0000,  0.0000)
 100 Cu    16.007746    1.530963   20.770458    ( 0.0000,  0.0000,  0.0000)
 101 Cu    17.304552    3.787488   20.483250    ( 0.0000,  0.0000,  0.0000)
 102 Cu    15.974032    4.495227   10.004378    ( 0.0000,  0.0000,  0.0000)
 103 Cu    17.228239    5.289969   12.096660    ( 0.0000,  0.0000,  0.0000)
 104 Cu    18.554708    6.058378   14.211390    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.966709    4.526782   16.359287    ( 0.0000,  0.0000,  0.0000)
 106 Cu    17.289973    5.298703   18.430546    ( 0.0000,  0.0000,  0.0000)
 107 Cu    18.578923    5.979429   20.537857    ( 0.0000,  0.0000,  0.0000)
 108 Cl     3.596107    2.049956   22.496074    ( 0.0000,  0.0000,  0.0000)
 109 Cl     6.805253    1.986147   22.519835    ( 0.0000,  0.0000,  0.0000)
 110 Cl     5.519636    4.861413   22.518065    ( 0.0000,  0.0000,  0.0000)
 111 Cl     8.381151   -0.808425   22.592797    ( 0.0000,  0.0000,  0.0000)
 112 Cl    11.717983   -0.096161   22.555640    ( 0.0000,  0.0000,  0.0000)
 113 Cl     9.881924    2.518339   22.608846    ( 0.0000,  0.0000,  0.0000)
 114 Cl    13.114077    2.939289   22.645522    ( 0.0000,  0.0000,  0.0000)
 115 Cl    16.325734    3.370833   22.479362    ( 0.0000,  0.0000,  0.0000)
 116 Cl    15.020497    0.223565   22.516256    ( 0.0000,  0.0000,  0.0000)
 117 Cl     8.920502    5.600286   22.546063    ( 0.0000,  0.0000,  0.0000)
 118 Cl    16.075958    3.075927    8.095265    ( 0.0000,  0.0000,  0.0000)
 119 Cl    12.724002    3.195626    7.781961    ( 0.0000,  0.0000,  0.0000)
 120 Cl    13.608339    5.673440    7.867091    ( 0.0000,  0.0000,  0.0000)
 121 Cl    11.569354    0.826938    8.067047    ( 0.0000,  0.0000,  0.0000)
 122 Cl     7.754387    1.413041    8.266095    ( 0.0000,  0.0000,  0.0000)
 123 Cl     9.571701    3.671387    8.213098    ( 0.0000,  0.0000,  0.0000)
 124 Cl     6.186931    4.926551    8.029755    ( 0.0000,  0.0000,  0.0000)
 125 Cl     2.829660    6.086989    8.155745    ( 0.0000,  0.0000,  0.0000)
 126 Cl     3.155277    1.577132    8.168411    ( 0.0000,  0.0000,  0.0000)
 127 Cl     9.469851    6.496747    7.524017    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.702014    0.000000    0.000000    90     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:  15.702014   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:52:14 -8910.267937  -2.48
iter:   2 13:58:26 -8910.068608  -3.50  -2.68
iter:   3 14:04:39 -8910.014497c -4.21  -2.79
iter:   4 14:10:52 -8909.974097c -4.19  -2.91
iter:   5 14:17:04 -8909.962149c -4.14  -3.03
iter:   6 14:23:17 -8909.936771c -4.65  -3.15
iter:   7 14:29:29 -8909.933112c -4.84  -3.41
